 vasp.5.4.4.2.16052018-CX13-ORIG (build Jul 06 2020 08:41:35) complex           
  
 executed on   Pi1911m201i197avx2 date 2023.12.24  22:59:27
 running on   48 total cores
 distrk:  each k-point on   48 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   48 groups


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


 INCAR:
 POTCAR:    PAW_PBE Al 04Jan2001                  
 POTCAR:    PAW_PBE Co_pv 23Apr2009               
 POTCAR:    PAW_PBE S 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,   NCORE=1            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)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE Al 04Jan2001                  
   VRHFIN =Al: s2p1                                                             
   LEXCH  = PE                                                                  
   EATOM  =    53.5387 eV,    3.9350 Ry                                         
                                                                                
   TITEL  = PAW_PBE Al 04Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   26.981; ZVAL   =    3.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)           
   ENMAX  =  240.300; ENMIN  =  180.225 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  291.052                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.939    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.966    radius for radial grids                                 
   RDEPT  =    1.856    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1511.1048   2.0000                                         
     2  0  0.50      -108.1629   2.0000                                         
     2  1  1.50       -69.6402   6.0000                                         
     3  0  0.50        -7.7528   2.0000                                         
     3  1  1.50        -2.7121   1.0000                                         
     3  2  2.50        -2.7212   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -7.7528455     23  1.900                                             
     0     -3.3096929     23  1.900                                             
     1     -2.7120682     23  1.900                                             
     1     13.6058260     23  1.900                                             
     2     -2.7211652      7  1.900                                             
  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 Co_pv 23Apr2009               
   VRHFIN =Co: 3pd7s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =  2948.1334 eV,  216.6817 Ry                                         
                                                                                
   TITEL  = PAW_PBE Co_pv 23Apr2009                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.933; ZVAL   =   15.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  271.042; ENMIN  =  203.281 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  543.066                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.360    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.393    radius for radial grids                                 
   RDEPT  =    1.841    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -7587.6674   2.0000                                         
     2  0  0.50      -893.6084   2.0000                                         
     2  1  1.50      -764.5805   6.0000                                         
     3  0  0.50       -97.5973   2.0000                                         
     3  1  1.50       -60.9648   6.0000                                         
     3  2  2.50        -4.2382   8.0000                                         
     4  0  0.50        -4.3746   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -60.9647990     23  2.000                                             
     1     -5.4423304     23  2.000                                             
     2     -4.2382362     23  2.300                                             
     2     -5.5988188     23  2.300                                             
     0     -4.3745797     23  2.300                                             
     0      5.7660125     23  2.300                                             
     3     -1.3605826     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=           1  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=           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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE S 06Sep2000                   
   VRHFIN =S : s2p4                                                             
   LEXCH  = PE                                                                  
   EATOM  =   276.8230 eV,   20.3459 Ry                                         
                                                                                
   TITEL  = PAW_PBE S 06Sep2000                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  258.689; ENMIN  =  194.016 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  335.092                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.942    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.954    radius for radial grids                                 
   RDEPT  =    1.744    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2405.8406   2.0000                                         
     2  0  0.50      -211.7007   2.0000                                         
     2  1  1.50      -156.4958   6.0000                                         
     3  0  0.50       -17.2562   2.0000                                         
     3  1  0.50        -7.0085   4.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -17.2561641     23  1.900                                             
     0    -15.8743224     23  1.900                                             
     1     -7.0085400     23  1.900                                             
     1     -2.7779785     23  1.900                                             
     2     -6.8029130     23  1.900                                             
  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
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 11.51, 23.22] = [ 37.09,150.92] Ry 
 Optimized for a Real-space Cutoff    1.18 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    11.508   176.870    0.11E-03    0.16E-03    0.40E-07
   0      8    11.508   105.762    0.11E-03    0.16E-03    0.39E-07
   1      8    11.508    55.370    0.23E-03    0.10E-03    0.75E-07
   1      8    11.508    20.208    0.21E-03    0.91E-04    0.68E-07
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 16.25
 optimisation between [QCUT,QGAM] = [ 11.54, 23.24] = [ 37.28,151.24] Ry 
 Optimized for a Real-space Cutoff    1.32 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   1      9    11.539     4.946    0.12E-03    0.47E-03    0.20E-06
   1      9    11.539     5.991    0.19E-03    0.70E-03    0.29E-06
   2      8    11.539    46.947    0.22E-03    0.40E-03    0.23E-06
   2      8    11.539    42.928    0.24E-03    0.42E-03    0.23E-06
   0      9    11.539    68.324    0.11E-03    0.13E-03    0.74E-07
   0      9    11.539    36.926    0.10E-03    0.12E-03    0.70E-07
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 11.51, 23.22] = [ 37.09,150.92] Ry 
 Optimized for a Real-space Cutoff    1.21 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    11.508   187.594    0.96E-04    0.18E-03    0.54E-07
   0      8    11.508   164.243    0.96E-04    0.18E-03    0.54E-07
   1      8    11.508    67.533    0.18E-03    0.65E-04    0.94E-07
   1      8    11.508    50.729    0.18E-03    0.63E-04    0.92E-07
  PAW_PBE Al 04Jan2001                  :
 energy of atom  1       EATOM=  -53.5387
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE Co_pv 23Apr2009               :
 energy of atom  2       EATOM=-2948.1334
 kinetic energy error for atom=    0.0056 (will be added to EATOM!!)
  PAW_PBE S 06Sep2000                   :
 energy of atom  3       EATOM= -276.8230
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
 
 
 POSCAR: Al Co  S                                
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-  27 2.30  39 2.30  45 2.30  53 2.30
   2  0.250  0.750  0.750-  32 2.30  34 2.30  36 2.30  38 2.30
   3  0.500  0.000  0.500-  25 2.30  33 2.30  41 2.30  54 2.30
   4  0.500  0.500  0.000-  29 2.30  35 2.30  47 2.30  55 2.30
   5  0.750  0.250  0.750-  40 2.30  42 2.30  44 2.30  46 2.30
   6  0.750  0.750  0.250-  48 2.30  49 2.30  50 2.30  51 2.30
   7  0.125  0.375  0.375-  28 2.54  30 2.54  43 2.54  52 2.54  24 2.54  37 2.54
   8  0.125  0.125  0.625-  24 2.28  34 2.28  41 2.28  43 2.28  44 2.28  45 2.28
   9  0.875  0.875  0.625-  25 2.28  27 2.28  31 2.28  34 2.28  44 2.28  51 2.28
  10  0.375  0.125  0.875-  26 2.28  36 2.28  40 2.28  41 2.28  45 2.28  47 2.28
  11  0.625  0.875  0.875-  25 2.28  27 2.28  29 2.28  36 2.28  40 2.28  50 2.28
  12  0.125  0.375  0.875-  28 2.28  32 2.28  42 2.28  43 2.28  45 2.28  47 2.28
  13  0.875  0.625  0.875-  27 2.28  29 2.28  31 2.28  32 2.28  42 2.28  49 2.28
  14  0.375  0.375  0.625-  30 2.28  38 2.28  41 2.28  43 2.28  46 2.28  47 2.28
  15  0.625  0.625  0.625-  25 2.28  29 2.28  31 2.28  38 2.28  46 2.28  48 2.28
  16  0.375  0.875  0.125-  26 2.28  33 2.28  35 2.28  36 2.28  39 2.28  50 2.28
  17  0.375  0.625  0.375-  30 2.28  33 2.28  35 2.28  37 2.28  38 2.28  48 2.28
  18  0.125  0.625  0.125-  28 2.28  32 2.28  35 2.28  37 2.28  39 2.28  49 2.28
  19  0.125  0.875  0.375-  24 2.28  33 2.28  34 2.28  37 2.28  39 2.28  51 2.28
  20  0.875  0.375  0.125-  28 2.28  42 2.28  49 2.28  52 2.28  53 2.28  55 2.28
  21  0.875  0.125  0.375-  24 2.28  44 2.28  51 2.28  52 2.28  53 2.28  54 2.28
  22  0.625  0.125  0.125-  26 2.28  40 2.28  50 2.28  53 2.28  54 2.28  55 2.28
  23  0.625  0.375  0.375-  30 2.28  46 2.28  48 2.28  52 2.28  54 2.28  55 2.28
  24  0.111  0.111  0.389-   8 2.28  19 2.28  21 2.28   7 2.54
  25  0.639  0.861  0.639-   9 2.28  11 2.28  15 2.28   3 2.30
  26  0.389  0.111  0.111-  10 2.28  16 2.28  22 2.28
  27  0.861  0.861  0.861-   9 2.28  11 2.28  13 2.28   1 2.30
  28  0.111  0.389  0.111-  12 2.28  18 2.28  20 2.28   7 2.54
  29  0.639  0.639  0.861-  11 2.28  13 2.28  15 2.28   4 2.30
  30  0.389  0.389  0.389-  14 2.28  17 2.28  23 2.28   7 2.54
  31  0.861  0.639  0.639-   9 2.28  13 2.28  15 2.28
  32  0.111  0.611  0.889-  12 2.28  13 2.28  18 2.28   2 2.30
  33  0.361  0.861  0.361-  16 2.28  17 2.28  19 2.28   3 2.30
  34  0.111  0.889  0.611-   8 2.28   9 2.28  19 2.28   2 2.30
  35  0.361  0.639  0.139-  16 2.28  17 2.28  18 2.28   4 2.30
  36  0.389  0.889  0.889-  10 2.28  11 2.28  16 2.28   2 2.30
  37  0.139  0.639  0.361-  17 2.28  18 2.28  19 2.28   7 2.54
  38  0.389  0.611  0.611-  14 2.28  15 2.28  17 2.28   2 2.30
  39  0.139  0.861  0.139-  16 2.28  18 2.28  19 2.28   1 2.30
  40  0.611  0.111  0.889-  10 2.28  11 2.28  22 2.28   5 2.30
  41  0.361  0.139  0.639-   8 2.28  10 2.28  14 2.28   3 2.30
  42  0.889  0.389  0.889-  12 2.28  13 2.28  20 2.28   5 2.30
  43  0.139  0.361  0.639-   8 2.28  12 2.28  14 2.28   7 2.54
  44  0.889  0.111  0.611-   8 2.28   9 2.28  21 2.28   5 2.30
  45  0.139  0.139  0.861-   8 2.28  10 2.28  12 2.28   1 2.30
  46  0.611  0.389  0.611-  14 2.28  15 2.28  23 2.28   5 2.30
  47  0.361  0.361  0.861-  10 2.28  12 2.28  14 2.28   4 2.30
  48  0.611  0.611  0.389-  15 2.28  17 2.28  23 2.28   6 2.30
  49  0.889  0.611  0.111-  13 2.28  18 2.28  20 2.28   6 2.30
  50  0.611  0.889  0.111-  11 2.28  16 2.28  22 2.28   6 2.30
  51  0.889  0.889  0.389-   9 2.28  19 2.28  21 2.28   6 2.30
  52  0.861  0.361  0.361-  20 2.28  21 2.28  23 2.28   7 2.54
  53  0.861  0.139  0.139-  20 2.28  21 2.28  22 2.28   1 2.30
  54  0.639  0.139  0.361-  21 2.28  22 2.28  23 2.28   3 2.30
  55  0.639  0.361  0.139-  20 2.28  22 2.28  23 2.28   4 2.30
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     9.6027250954
  
  Lattice vectors:
  
 A1 = (   9.6027250954,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   9.6027250954,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   9.6027250954)


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 cubic supercell.


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is D_3d.


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 cubic supercell.


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is D_3d.


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The magnetic configuration has the point symmetry C_1h.
 The point group associated with its full space group is D_3d.


 Subroutine INISYM returns: Found 12 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: k-points file                           

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    -0.707107     0.707107     0.000000     0.000000     0.000000
    3    -1.000000     0.000000     1.000000     0.000000     0.000000     0.250000     0.750000     0.750000
    4     1.000000   120.000000    -0.577350     0.577350     0.577350     0.500000     0.500000     0.000000
    5    -1.000000   120.000000    -0.577350     0.577350     0.577350     0.750000     0.250000     0.750000
    6     1.000000   180.000000     0.707107     0.000000     0.707107     0.750000     0.750000     0.250000
    7    -1.000000   180.000000     0.707107     0.000000     0.707107     0.500000     0.000000     0.500000
    8     1.000000   180.000000     0.707107     0.707107     0.000000     0.750000     0.250000     0.750000
    9    -1.000000   180.000000     0.707107     0.707107     0.000000     0.500000     0.500000     0.000000
   10     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.500000     0.000000     0.500000
   11    -1.000000   120.000000     0.577350    -0.577350    -0.577350     0.750000     0.750000     0.250000
   12     1.000000   180.000000     0.000000    -0.707107     0.707107     0.250000     0.750000     0.750000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      3.000000
  0.500000  0.500000  0.000000      3.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.052069  0.000000  0.000000      3.000000
  0.052069  0.052069  0.000000      3.000000
  0.052069  0.052069  0.052069      1.000000
 
 TETIRR: Found      4 inequivalent tetrahedra from       48


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    336
   number of dos      NEDOS =    301   number of ions     NIONS =     55
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 373248
   max r-space proj   IRMAX =   4139   max aug-charges    IRDMAX=  16603
   dimension x,y,z NGX =    72 NGY =   72 NGZ =   72
   dimension x,y,z NGXF=   144 NGYF=  144 NGZF=  144
   support grid    NGXF=   144 NGYF=  144 NGZF=  144
   ions per type =               7  16  32
   NGX,Y,Z   is equivalent  to a cutoff of  12.46, 12.46, 12.46 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.93, 24.93, 24.93 a.u.

 SYSTEM =  AlCo2S4                                 
 POSCAR =  Al Co  S                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      2    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  =  520.0 eV  38.22 Ry    6.18 a.u.  17.85 17.85 17.85*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  543.1 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    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     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00025  -0.00025  -0.00025
 Ionic relaxation
   EDIFFG = -.1E-01   stopping-criterion for IOM
   NSW    =    199    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    199    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    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  = 0.5000    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=  -0.211E-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 =  26.98 58.93 32.07
  Ionic Valenz
   ZVAL   =   3.00 15.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     453.0000    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 =    -5;   SIGMA  =   0.05  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     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.74E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      16.10       108.65
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.309322  2.474259 23.324789  1.714324
  Thomas-Fermi vector in A             =   2.439928
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    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
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 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
   LLRAUG    =     F  two centre corrections for induced B field



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 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          109
 real space projection 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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      520.00
  volume of cell :      885.49
      direct lattice vectors                 reciprocal lattice vectors
     9.602725095  0.000000000  0.000000000     0.104137106  0.000000000  0.000000000
     0.000000000  9.602725095  0.000000000     0.000000000  0.104137106  0.000000000
     0.000000000  0.000000000  9.602725095     0.000000000  0.000000000  0.104137106

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 
 k-points in units of 2pi/SCALE and weight: k-points file                           
   0.00000000  0.00000000  0.00000000       0.125
   0.05206855  0.00000000  0.00000000       0.375
   0.05206855  0.05206855  0.00000000       0.375
   0.05206855  0.05206855  0.05206855       0.125
 
 k-points in reciprocal lattice and weights: k-points file                           
   0.00000000  0.00000000  0.00000000       0.125
   0.50000000  0.00000000  0.00000000       0.375
   0.50000000  0.50000000  0.00000000       0.375
   0.50000000  0.50000000  0.50000000       0.125
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.25000000  0.75000000  0.75000000
   0.50000000  0.00000000  0.50000000
   0.50000000  0.50000000  0.00000000
   0.75000000  0.25000000  0.75000000
   0.75000000  0.75000000  0.25000000
   0.12500000  0.37500000  0.37500000
   0.12500000  0.12500000  0.62500000
   0.87500000  0.87500000  0.62500000
   0.37500000  0.12500000  0.87500000
   0.62500000  0.87500000  0.87500000
   0.12500000  0.37500000  0.87500000
   0.87500000  0.62500000  0.87500000
   0.37500000  0.37500000  0.62500000
   0.62500000  0.62500000  0.62500000
   0.37500000  0.87500000  0.12500000
   0.37500000  0.62500000  0.37500000
   0.12500000  0.62500000  0.12500000
   0.12500000  0.87500000  0.37500000
   0.87500000  0.37500000  0.12500000
   0.87500000  0.12500000  0.37500000
   0.62500000  0.12500000  0.12500000
   0.62500000  0.37500000  0.37500000
   0.11149459  0.11149459  0.38850541
   0.63850541  0.86149459  0.63850541
   0.38850541  0.11149459  0.11149459
   0.86149459  0.86149459  0.86149459
   0.11149459  0.38850541  0.11149459
   0.63850541  0.63850541  0.86149459
   0.38850541  0.38850541  0.38850541
   0.86149459  0.63850541  0.63850541
   0.11149459  0.61149459  0.88850541
   0.36149459  0.86149459  0.36149459
   0.11149459  0.88850541  0.61149459
   0.36149459  0.63850541  0.13850541
   0.38850541  0.88850541  0.88850541
   0.13850541  0.63850541  0.36149459
   0.38850541  0.61149459  0.61149459
   0.13850541  0.86149459  0.13850541
   0.61149459  0.11149459  0.88850541
   0.36149459  0.13850541  0.63850541
   0.88850541  0.38850541  0.88850541
   0.13850541  0.36149459  0.63850541
   0.88850541  0.11149459  0.61149459
   0.13850541  0.13850541  0.86149459
   0.61149459  0.38850541  0.61149459
   0.36149459  0.36149459  0.86149459
   0.61149459  0.61149459  0.38850541
   0.88850541  0.61149459  0.11149459
   0.61149459  0.88850541  0.11149459
   0.88850541  0.88850541  0.38850541
   0.86149459  0.36149459  0.36149459
   0.86149459  0.13850541  0.13850541
   0.63850541  0.13850541  0.36149459
   0.63850541  0.36149459  0.13850541
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   2.40068127  7.20204382  7.20204382
   4.80136255  0.00000000  4.80136255
   4.80136255  4.80136255  0.00000000
   7.20204382  2.40068127  7.20204382
   7.20204382  7.20204382  2.40068127
   1.20034064  3.60102191  3.60102191
   1.20034064  1.20034064  6.00170318
   8.40238446  8.40238446  6.00170318
   3.60102191  1.20034064  8.40238446
   6.00170318  8.40238446  8.40238446
   1.20034064  3.60102191  8.40238446
   8.40238446  6.00170318  8.40238446
   3.60102191  3.60102191  6.00170318
   6.00170318  6.00170318  6.00170318
   3.60102191  8.40238446  1.20034064
   3.60102191  6.00170318  3.60102191
   1.20034064  6.00170318  1.20034064
   1.20034064  8.40238446  3.60102191
   8.40238446  3.60102191  1.20034064
   8.40238446  1.20034064  3.60102191
   6.00170318  1.20034064  1.20034064
   6.00170318  3.60102191  3.60102191
   1.07065186  1.07065186  3.73071069
   6.13139196  8.27269568  6.13139196
   3.73071069  1.07065186  1.07065186
   8.27269568  8.27269568  8.27269568
   1.07065186  3.73071069  1.07065186
   6.13139196  6.13139196  8.27269568
   3.73071069  3.73071069  3.73071069
   8.27269568  6.13139196  6.13139196
   1.07065186  5.87201441  8.53207324
   3.47133313  8.27269568  3.47133313
   1.07065186  8.53207324  5.87201441
   3.47133313  6.13139196  1.33002942
   3.73071069  8.53207324  8.53207324
   1.33002942  6.13139196  3.47133313
   3.73071069  5.87201441  5.87201441
   1.33002942  8.27269568  1.33002942
   5.87201441  1.07065186  8.53207324
   3.47133313  1.33002942  6.13139196
   8.53207324  3.73071069  8.53207324
   1.33002942  3.47133313  6.13139196
   8.53207324  1.07065186  5.87201441
   1.33002942  1.33002942  8.27269568
   5.87201441  3.73071069  5.87201441
   3.47133313  3.47133313  8.27269568
   5.87201441  5.87201441  3.73071069
   8.53207324  5.87201441  1.07065186
   5.87201441  8.53207324  1.07065186
   8.53207324  8.53207324  3.73071069
   8.27269568  3.47133313  3.47133313
   8.27269568  1.33002942  1.33002942
   6.13139196  1.33002942  3.47133313
   6.13139196  3.47133313  1.33002942
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   23847
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   23844
 k-point  3 :   0.5000 0.5000 0.0000  plane waves:   23900
 k-point  4 :   0.5000 0.5000 0.5000  plane waves:   23984

 maximum and minimum number of plane-waves per node :     23984    23844

 maximum number of plane-waves:     23984
 maximum index in each direction: 
   IXMAX=   17   IYMAX=   17   IZMAX=   17
   IXMIN=  -18   IYMIN=  -18   IZMIN=  -18


 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 MPI-rank0   114849. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      21847. kBytes
   fftplans  :       3667. kBytes
   grid      :      35562. kBytes
   one-center:       1710. kBytes
   wavefun   :      22063. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 35   NGY = 35   NGZ = 35
  (NGX  =144   NGY  =144   NGZ  =144)
  gives a total of  42875 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     453.0000000 magnetization     103.4000000
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         3911
 Maximum index for augmentation-charges          761 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.185
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0024: real time    0.0025


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


    POTLOK:  cpu time    0.1008: real time    0.1103
    SETDIJ:  cpu time    0.0148: real time    0.0151
     EDDAV:  cpu time    8.8606: real time    8.9197
 BZINTS: Fermi energy: 22.501953;453.000000 electrons
         Band energy:1388.634970;  BLOECHL correction: -0.128835
       DOS:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    8.9807: real time    9.0496

 eigenvalue-minimisations  :  5424
 total energy-change (2. order) : 0.5153148E+04  (-0.2241510E+05)
 number of electron     453.0000000 magnetization     103.4000000
 augmentation part      453.0000000 magnetization     103.4000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -23085.23891699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59218137
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      1388.63496988
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      5153.14763826 eV

  energy without entropy =     5153.14763826  energy(sigma->0) =     5153.14763826


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




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


     EDDAV:  cpu time    8.6974: real time    8.7556
 BZINTS: Fermi energy: 10.397014;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.002868
       DOS:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    8.7008: real time    8.7591

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.4793185E+04  (-0.4481360E+04)
 number of electron     453.0000000 magnetization     103.4000000
 augmentation part      453.0000000 magnetization     103.4000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -23085.23891699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59218137
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3404.54955535
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       359.96311302 eV

  energy without entropy =      359.96311302  energy(sigma->0) =      359.96311302


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




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


     EDDAV:  cpu time    9.6768: real time    9.7443
 BZINTS: Fermi energy:  9.117578;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.194431
       DOS:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    9.6801: real time    9.7476

 eigenvalue-minimisations  :  6048
 total energy-change (2. order) :-0.6459734E+03  (-0.6097872E+03)
 number of electron     453.0000000 magnetization     103.4000000
 augmentation part      453.0000000 magnetization     103.4000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -23085.23891699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59218137
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4050.52295249
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -286.01028412 eV

  energy without entropy =     -286.01028412  energy(sigma->0) =     -286.01028412


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




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


     EDDAV:  cpu time   10.3782: real time   10.4484
 BZINTS: Fermi energy:  9.029351;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.143242
       DOS:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time   10.3815: real time   10.4518

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) :-0.3255450E+02  (-0.3226997E+02)
 number of electron     453.0000000 magnetization     103.4000000
 augmentation part      453.0000000 magnetization     103.4000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -23085.23891699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59218137
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4083.07745702
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -318.56478864 eV

  energy without entropy =     -318.56478864  energy(sigma->0) =     -318.56478864


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




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


     EDDAV:  cpu time   10.2393: real time   10.3148
 BZINTS: Fermi energy:  9.026840;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.143559
       DOS:  cpu time    0.0033: real time    0.0034
    CHARGE:  cpu time    0.5174: real time    0.5207
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time   10.7640: real time   10.8428

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) :-0.5930043E+00  (-0.5923946E+00)
 number of electron     452.9999418 magnetization      83.1230531
 augmentation part      110.4661504 magnetization      64.4991683

 Broyden mixing:
  rms(total) = 0.10112E+02    rms(broyden)= 0.10112E+02
  rms(prec ) = 0.11827E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -23085.23891699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59218137
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4083.67046130
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.15779292 eV

  energy without entropy =     -319.15779292  energy(sigma->0) =     -319.15779292


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




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


    POTLOK:  cpu time    0.0950: real time    0.0965
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    9.5449: real time    9.6060
 BZINTS: Fermi energy:  5.241442;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.078767
       DOS:  cpu time    0.0060: real time    0.0060
    CHARGE:  cpu time    0.5040: real time    0.5072
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   10.1655: real time   10.2314

 eigenvalue-minimisations  :  5952
 total energy-change (2. order) :-0.1476608E+03  (-0.5878540E+02)
 number of electron     452.9999177 magnetization      72.8259299
 augmentation part      169.4290806 magnetization      63.3897016

 Broyden mixing:
  rms(total) = 0.16361E+02    rms(broyden)= 0.16360E+02
  rms(prec ) = 0.19600E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1267
  0.1267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -21433.67636379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1649.64921161
  PAW double counting   =     49486.67074149   -52107.57580863
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -6038.99369080
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -466.81857009 eV

  energy without entropy =     -466.81857009  energy(sigma->0) =     -466.81857009


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




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


    POTLOK:  cpu time    0.0915: real time    0.0971
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.0017: real time   10.0634
 BZINTS: Fermi energy:  5.885822;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.161648
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    0.5038: real time    0.5068
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   10.6173: real time   10.6876

 eigenvalue-minimisations  :  6336
 total energy-change (2. order) : 0.1767532E+03  (-0.2732154E+02)
 number of electron     452.9999379 magnetization      50.0208166
 augmentation part      144.4088256 magnetization      45.5848978

 Broyden mixing:
  rms(total) = 0.61106E+01    rms(broyden)= 0.61086E+01
  rms(prec ) = 0.71385E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5905
  0.5905  0.5905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22356.78894367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1667.87065164
  PAW double counting   =     52808.95589530   -55624.94432701
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4762.26594892
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -290.06533263 eV

  energy without entropy =     -290.06533263  energy(sigma->0) =     -290.06533263


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




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


    POTLOK:  cpu time    0.0940: real time    0.0967
    SETDIJ:  cpu time    0.0128: real time    0.0129
     EDDAV:  cpu time   10.7991: real time   10.8693
 BZINTS: Fermi energy:  6.755484;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.342075
       DOS:  cpu time    0.0050: real time    0.0050
    CHARGE:  cpu time    0.5032: real time    0.5062
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   11.4166: real time   11.4926

 eigenvalue-minimisations  :  6912
 total energy-change (2. order) : 0.7697439E+00  (-0.8595997E+01)
 number of electron     452.9999486 magnetization      29.5265723
 augmentation part      130.6716099 magnetization      27.3256231

 Broyden mixing:
  rms(total) = 0.31041E+01    rms(broyden)= 0.31022E+01
  rms(prec ) = 0.34484E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7587
  1.2052  0.4739  0.5971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22710.82697306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1669.53080442
  PAW double counting   =     57718.41955018   -60571.54567508
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4371.98063519
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -289.29558870 eV

  energy without entropy =     -289.29558870  energy(sigma->0) =     -289.29558870


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




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


    POTLOK:  cpu time    0.0949: real time    0.0974
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.2737: real time   10.3386
 BZINTS: Fermi energy:  7.062227;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.034027
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.4989: real time    0.5023
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   10.8877: real time   10.9587

 eigenvalue-minimisations  :  6480
 total energy-change (2. order) :-0.3105205E+02  (-0.1574084E+02)
 number of electron     452.9999431 magnetization      17.0237645
 augmentation part      127.8426068 magnetization      12.6282744

 Broyden mixing:
  rms(total) = 0.75089E+01    rms(broyden)= 0.75075E+01
  rms(prec ) = 0.10546E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6760
  1.4750  0.5111  0.5111  0.2069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22688.02942562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.58224759
  PAW double counting   =     61392.73610431   -64234.76940185
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4431.97450299
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -320.34763853 eV

  energy without entropy =     -320.34763853  energy(sigma->0) =     -320.34763853


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




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


    POTLOK:  cpu time    0.0921: real time    0.0969
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    9.7235: real time    9.7839
 BZINTS: Fermi energy:  6.668028;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.169523
       DOS:  cpu time    0.0046: real time    0.0047
    CHARGE:  cpu time    0.5087: real time    0.5118
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time   10.3447: real time   10.4130

 eigenvalue-minimisations  :  6096
 total energy-change (2. order) : 0.2056342E+02  (-0.2346469E+02)
 number of electron     452.9999465 magnetization      13.8235469
 augmentation part      133.6942234 magnetization      11.6392584

 Broyden mixing:
  rms(total) = 0.23482E+01    rms(broyden)= 0.23461E+01
  rms(prec ) = 0.33429E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6725
  1.5960  0.6684  0.4763  0.4763  0.1452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22653.09687056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1662.28334868
  PAW double counting   =     63679.42869224   -66518.09039172
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4447.41633707
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.78421840 eV

  energy without entropy =     -299.78421840  energy(sigma->0) =     -299.78421840


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




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


    POTLOK:  cpu time    0.0919: real time    0.0962
    SETDIJ:  cpu time    0.0129: real time    0.0129
     EDDAV:  cpu time   10.9691: real time   11.0392
 BZINTS: Fermi energy:  6.804040;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.213367
       DOS:  cpu time    0.0043: real time    0.0043
    CHARGE:  cpu time    0.5220: real time    0.5254
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time   11.6029: real time   11.6808

 eigenvalue-minimisations  :  7008
 total energy-change (2. order) :-0.1094688E+01  (-0.4335628E+01)
 number of electron     452.9999467 magnetization      11.7632277
 augmentation part      132.9069953 magnetization       9.7062869

 Broyden mixing:
  rms(total) = 0.24262E+01    rms(broyden)= 0.24249E+01
  rms(prec ) = 0.34756E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6168
  1.5900  0.7793  0.4988  0.4988  0.1817  0.1520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22678.14361720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1662.45390794
  PAW double counting   =     63859.46270973   -66702.46276295
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4419.29648408
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.87890653 eV

  energy without entropy =     -300.87890653  energy(sigma->0) =     -300.87890653


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




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


    POTLOK:  cpu time    0.0955: real time    0.0968
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.1604: real time   10.2250
 BZINTS: Fermi energy:  6.860958;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.302689
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5057: real time    0.5093
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   10.7821: real time   10.8516

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) : 0.1831018E+01  (-0.2505839E+01)
 number of electron     452.9999486 magnetization       8.8220661
 augmentation part      132.2357548 magnetization       7.2977679

 Broyden mixing:
  rms(total) = 0.87535E+00    rms(broyden)= 0.87393E+00
  rms(prec ) = 0.11235E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6608
  1.3726  1.3726  0.5253  0.5253  0.5266  0.1517  0.1517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22704.58190089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1662.98272711
  PAW double counting   =     63615.52600300   -66463.78425664
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4386.29780096
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.04788835 eV

  energy without entropy =     -299.04788835  energy(sigma->0) =     -299.04788835


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




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


    POTLOK:  cpu time    0.0965: real time    0.0973
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.2465: real time   10.3113
 BZINTS: Fermi energy:  6.896597;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.451450
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5082: real time    0.5116
    MIXING:  cpu time    0.0031: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   10.8718: real time   10.9410

 eigenvalue-minimisations  :  6480
 total energy-change (2. order) :-0.4424156E+00  (-0.2437082E+00)
 number of electron     452.9999483 magnetization       7.4098045
 augmentation part      132.3861307 magnetization       6.0832673

 Broyden mixing:
  rms(total) = 0.65480E+00    rms(broyden)= 0.65456E+00
  rms(prec ) = 0.86150E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6704
  1.5057  1.5057  0.5649  0.5649  0.4604  0.4604  0.1508  0.1508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22709.69726754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1662.99718305
  PAW double counting   =     63422.81094042   -66269.35761349
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4383.35088645
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.49030399 eV

  energy without entropy =     -299.49030399  energy(sigma->0) =     -299.49030399


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




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


    POTLOK:  cpu time    0.0923: real time    0.0972
    SETDIJ:  cpu time    0.0129: real time    0.0129
     EDDAV:  cpu time    9.8258: real time    9.8874
 BZINTS: Fermi energy:  6.870350;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.343495
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5091: real time    0.5123
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   10.4481: real time   10.5178

 eigenvalue-minimisations  :  6144
 total energy-change (2. order) :-0.1269821E+00  (-0.1937543E+00)
 number of electron     452.9999483 magnetization       5.2619891
 augmentation part      132.3446409 magnetization       4.2915574

 Broyden mixing:
  rms(total) = 0.88359E+00    rms(broyden)= 0.88302E+00
  rms(prec ) = 0.11753E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6535
  1.6000  1.6000  0.6332  0.6332  0.4980  0.4980  0.1505  0.1505  0.1183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22714.62006324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.11302452
  PAW double counting   =     63303.61400417   -66149.62950307
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4379.20208853
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.61728613 eV

  energy without entropy =     -299.61728613  energy(sigma->0) =     -299.61728613


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




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


    POTLOK:  cpu time    0.0922: real time    0.0967
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.0161: real time   10.0888
 BZINTS: Fermi energy:  6.919819;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.440578
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5087: real time    0.5129
    MIXING:  cpu time    0.0031: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   10.6378: real time   10.7194

 eigenvalue-minimisations  :  6288
 total energy-change (2. order) : 0.5382646E-01  (-0.8860137E-01)
 number of electron     452.9999484 magnetization       2.6065252
 augmentation part      132.2303275 magnetization       1.7675336

 Broyden mixing:
  rms(total) = 0.30823E+00    rms(broyden)= 0.30796E+00
  rms(prec ) = 0.36367E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7375
  1.8323  1.8323  0.8423  0.8423  0.5118  0.5118  0.5563  0.1510  0.1510  0.1440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22725.18861947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.39325480
  PAW double counting   =     63124.28339416   -65969.82690037
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4369.33192882
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.56345966 eV

  energy without entropy =     -299.56345966  energy(sigma->0) =     -299.56345966


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




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


    POTLOK:  cpu time    0.0919: real time    0.0968
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.3609: real time   10.4346
 BZINTS: Fermi energy:  6.936884;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.460613
       DOS:  cpu time    0.0039: real time    0.0039
    CHARGE:  cpu time    0.5095: real time    0.5135
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time   10.9826: real time   11.0654

 eigenvalue-minimisations  :  6576
 total energy-change (2. order) :-0.7054559E-01  (-0.1052310E-01)
 number of electron     452.9999484 magnetization       1.9099182
 augmentation part      132.1403007 magnetization       1.4084250

 Broyden mixing:
  rms(total) = 0.14935E+00    rms(broyden)= 0.14919E+00
  rms(prec ) = 0.17537E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7817
  2.4405  1.2224  1.1574  1.1574  0.5613  0.5613  0.5263  0.5263  0.1510  0.1510
  0.1437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22733.74092185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.58481188
  PAW double counting   =     63095.06843138   -65939.32509413
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.32857256
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.63400525 eV

  energy without entropy =     -299.63400525  energy(sigma->0) =     -299.63400525


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




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


    POTLOK:  cpu time    0.0906: real time    0.0965
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time   10.4777: real time   10.5441
 BZINTS: Fermi energy:  6.942010;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.473107
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5113: real time    0.5144
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time   11.1007: real time   11.1762

 eigenvalue-minimisations  :  6624
 total energy-change (2. order) :-0.2326710E-01  (-0.2075134E-02)
 number of electron     452.9999485 magnetization       1.5303118
 augmentation part      132.0885661 magnetization       1.1474748

 Broyden mixing:
  rms(total) = 0.11382E+00    rms(broyden)= 0.11372E+00
  rms(prec ) = 0.13614E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8186
  2.6553  1.3495  1.3495  1.1008  0.6863  0.6863  0.5095  0.5095  0.5311  0.1510
  0.1510  0.1436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22735.71568663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.60493514
  PAW double counting   =     63114.65367931   -65958.50481355
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.80272665
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.65727236 eV

  energy without entropy =     -299.65727236  energy(sigma->0) =     -299.65727236


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




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.0973
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time   10.8860: real time   10.9557
 BZINTS: Fermi energy:  6.944809;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.480400
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5121: real time    0.5153
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time   11.5139: real time   11.5897

 eigenvalue-minimisations  :  6960
 total energy-change (2. order) :-0.1007368E-01  (-0.6245917E-03)
 number of electron     452.9999485 magnetization       1.1166607
 augmentation part      132.0645525 magnetization       0.7990401

 Broyden mixing:
  rms(total) = 0.88168E-01    rms(broyden)= 0.88099E-01
  rms(prec ) = 0.10715E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9078
  3.0342  1.6775  1.6775  0.9654  0.9654  0.8449  0.5166  0.5166  0.5788  0.5788
  0.1510  0.1510  0.1436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22736.52647222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.61010864
  PAW double counting   =     63099.30329762   -65942.92549568
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.23612442
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.66734604 eV

  energy without entropy =     -299.66734604  energy(sigma->0) =     -299.66734604


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




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.0974
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.8367: real time   10.9049
 BZINTS: Fermi energy:  6.948803;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.485865
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5095: real time    0.5126
    MIXING:  cpu time    0.0036: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time   11.4625: real time   11.5363

 eigenvalue-minimisations  :  6912
 total energy-change (2. order) :-0.6192668E-02  (-0.5046568E-03)
 number of electron     452.9999485 magnetization       0.7292089
 augmentation part      132.0300025 magnetization       0.4810264

 Broyden mixing:
  rms(total) = 0.59303E-01    rms(broyden)= 0.59202E-01
  rms(prec ) = 0.73811E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9984
  3.7492  1.6720  1.6720  1.6832  0.9229  0.9229  0.5149  0.5149  0.6466  0.6466
  0.5870  0.1510  0.1510  0.1436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22737.82886274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.63389162
  PAW double counting   =     63055.77137347   -65899.21616526
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.14111583
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.67353870 eV

  energy without entropy =     -299.67353870  energy(sigma->0) =     -299.67353870


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




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.0917: real time    0.0955
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   11.5972: real time   11.6704
 BZINTS: Fermi energy:  6.952192;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.490075
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5147: real time    0.5178
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time   12.2252: real time   12.3054

 eigenvalue-minimisations  :  7440
 total energy-change (2. order) :-0.3514779E-02  (-0.4852165E-03)
 number of electron     452.9999485 magnetization       0.5912493
 augmentation part      131.9930601 magnetization       0.4017769

 Broyden mixing:
  rms(total) = 0.27219E-01    rms(broyden)= 0.27047E-01
  rms(prec ) = 0.31043E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0262
  3.8486  1.9389  1.7799  1.7799  1.0047  0.8732  0.8732  0.5152  0.5152  0.6144
  0.6144  0.5898  0.1510  0.1510  0.1436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22739.06666030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.66139923
  PAW double counting   =     63005.54484275   -65848.90623578
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.01773941
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.67705348 eV

  energy without entropy =     -299.67705348  energy(sigma->0) =     -299.67705348


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.0966
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time   11.1419: real time   11.2147
 BZINTS: Fermi energy:  6.952520;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.491662
       DOS:  cpu time    0.0046: real time    0.0047
    CHARGE:  cpu time    0.5120: real time    0.5151
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time   11.7694: real time   11.8482

 eigenvalue-minimisations  :  7152
 total energy-change (2. order) :-0.1743743E-02  (-0.2195664E-03)
 number of electron     452.9999485 magnetization       0.5331147
 augmentation part      131.9898284 magnetization       0.3597213

 Broyden mixing:
  rms(total) = 0.17897E-01    rms(broyden)= 0.17834E-01
  rms(prec ) = 0.20325E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0359
  4.0766  2.2042  1.7775  1.7775  0.9657  0.9657  0.7528  0.7528  0.5152  0.5152
  0.6160  0.6160  0.5936  0.1510  0.1510  0.1436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22739.09626148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.65979566
  PAW double counting   =     62997.51732511   -65840.91602767
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4357.95096887
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.67879723 eV

  energy without entropy =     -299.67879723  energy(sigma->0) =     -299.67879723


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1007
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time   10.8524: real time   10.9206
 BZINTS: Fermi energy:  6.952378;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.492171
       DOS:  cpu time    0.0046: real time    0.0047
    CHARGE:  cpu time    0.5123: real time    0.5158
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   11.4841: real time   11.5592

 eigenvalue-minimisations  :  6912
 total energy-change (2. order) :-0.5681522E-03  (-0.2591074E-04)
 number of electron     452.9999485 magnetization       0.4670635
 augmentation part      131.9914407 magnetization       0.3070598

 Broyden mixing:
  rms(total) = 0.12757E-01    rms(broyden)= 0.12734E-01
  rms(prec ) = 0.14635E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0732
  4.1188  2.4543  2.0797  1.3608  1.2460  1.2460  0.8675  0.8675  0.5151  0.5151
  0.6584  0.6584  0.6060  0.6060  0.1510  0.1510  0.1436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22739.00532305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.65682066
  PAW double counting   =     62992.70182834   -65836.11576871
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.02426265
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.67936538 eV

  energy without entropy =     -299.67936538  energy(sigma->0) =     -299.67936538


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.0922: real time    0.0967
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.6148: real time   10.6816
 BZINTS: Fermi energy:  6.952379;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.492619
       DOS:  cpu time    0.0049: real time    0.0050
    CHARGE:  cpu time    0.5107: real time    0.5139
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   11.2398: real time   11.3144

 eigenvalue-minimisations  :  6768
 total energy-change (2. order) :-0.4490922E-03  (-0.1909260E-04)
 number of electron     452.9999485 magnetization       0.3890686
 augmentation part      131.9890651 magnetization       0.2458359

 Broyden mixing:
  rms(total) = 0.66612E-02    rms(broyden)= 0.66273E-02
  rms(prec ) = 0.80355E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1459
  4.7737  2.6758  2.5010  1.5523  1.5523  0.9786  0.9786  0.8473  0.8473  0.5151
  0.5151  0.6386  0.6386  0.5827  0.5827  0.1510  0.1510  0.1436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22738.90739177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.65227055
  PAW double counting   =     62996.43293954   -65839.89560177
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.06937106
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.67981447 eV

  energy without entropy =     -299.67981447  energy(sigma->0) =     -299.67981447


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.0919: real time    0.0965
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.7482: real time   10.8148
 BZINTS: Fermi energy:  6.952191;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.493034
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5175: real time    0.5207
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   11.3795: real time   11.4540

 eigenvalue-minimisations  :  6864
 total energy-change (2. order) :-0.3424040E-03  (-0.1638861E-04)
 number of electron     452.9999485 magnetization       0.3860738
 augmentation part      131.9899623 magnetization       0.2582974

 Broyden mixing:
  rms(total) = 0.25304E-02    rms(broyden)= 0.24491E-02
  rms(prec ) = 0.28441E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1356
  4.9414  2.7327  2.3479  1.5580  1.5580  1.0232  1.0232  1.0359  0.5151  0.5151
  0.7197  0.7197  0.6215  0.6215  0.5994  0.5994  0.1510  0.1510  0.1436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22738.83138114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.64879277
  PAW double counting   =     62995.60159287   -65839.06122699
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.14527442
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.68015687 eV

  energy without entropy =     -299.68015687  energy(sigma->0) =     -299.68015687


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.0972
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    9.5873: real time    9.6481
 BZINTS: Fermi energy:  6.952226;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.493117
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    0.5144: real time    0.5186
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   10.2190: real time   10.2861

 eigenvalue-minimisations  :  5952
 total energy-change (2. order) :-0.7322867E-04  (-0.4287966E-05)
 number of electron     452.9999485 magnetization       0.3775735
 augmentation part      131.9901103 magnetization       0.2512809

 Broyden mixing:
  rms(total) = 0.20736E-02    rms(broyden)= 0.20655E-02
  rms(prec ) = 0.23267E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1163
  5.0044  2.7248  2.4416  1.5794  1.5794  1.0429  1.0429  0.9778  0.1510  0.1510
  0.1436  0.7037  0.7037  0.5151  0.5151  0.6451  0.6451  0.6542  0.5868  0.5181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22738.83400789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.64879491
  PAW double counting   =     62994.07424230   -65837.53137774
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.14522171
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.68023010 eV

  energy without entropy =     -299.68023010  energy(sigma->0) =     -299.68023010


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.0956
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    7.2311: real time    7.2870
 BZINTS: Fermi energy:  6.952207;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.493157
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5093: real time    0.5128
    MIXING:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    7.8567: real time    7.9181

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) :-0.4782282E-04  (-0.3059544E-06)
 number of electron     452.9999485 magnetization       0.3693323
 augmentation part      131.9903915 magnetization       0.2454437

 Broyden mixing:
  rms(total) = 0.15628E-02    rms(broyden)= 0.15593E-02
  rms(prec ) = 0.17615E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1535
  5.1798  2.9170  2.3061  1.5942  1.5942  1.4400  1.1196  1.1196  0.8616  0.8616
  0.1510  0.1510  0.1436  0.5151  0.5151  0.6850  0.6850  0.6148  0.6148  0.5774
  0.5774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22738.82097074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.64829089
  PAW double counting   =     62993.76016750   -65837.21793627
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.15716933
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.68027793 eV

  energy without entropy =     -299.68027793  energy(sigma->0) =     -299.68027793


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.0965
    SETDIJ:  cpu time    0.0127: real time    0.0128
     EDDAV:  cpu time    7.0576: real time    7.1035
 BZINTS: Fermi energy:  6.952235;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.493234
       DOS:  cpu time    0.0052: real time    0.0052
    CHARGE:  cpu time    0.5118: real time    0.5150
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    7.6846: real time    7.7377

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.7761757E-04  (-0.4446246E-06)
 number of electron     452.9999485 magnetization       0.3616161
 augmentation part      131.9904775 magnetization       0.2403026

 Broyden mixing:
  rms(total) = 0.94868E-03    rms(broyden)= 0.94354E-03
  rms(prec ) = 0.10426E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2028
  5.3907  3.0429  2.5830  1.9532  1.6300  1.6300  1.3499  0.9807  0.9807  0.1510
  0.1510  0.1436  0.8391  0.8391  0.5151  0.5151  0.6938  0.6938  0.6134  0.6134
  0.5755  0.5755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22738.81809064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.64821217
  PAW double counting   =     62992.64469123   -65836.10465526
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.15785307
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.68035554 eV

  energy without entropy =     -299.68035554  energy(sigma->0) =     -299.68035554


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.0969
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    7.0631: real time    7.1086
 BZINTS: Fermi energy:  6.952220;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.493296
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5103: real time    0.5135
    MIXING:  cpu time    0.0050: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    7.6875: real time    7.7416

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.7067560E-04  (-0.3841020E-06)
 number of electron     452.9999485 magnetization       0.3568955
 augmentation part      131.9909647 magnetization       0.2376145

 Broyden mixing:
  rms(total) = 0.46784E-03    rms(broyden)= 0.45947E-03
  rms(prec ) = 0.47867E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2187
  5.6729  3.1028  2.9019  2.2246  1.6101  1.6101  1.2490  1.0150  1.0150  0.1510
  0.1510  0.1436  0.8077  0.8077  0.7710  0.7710  0.5151  0.5151  0.6266  0.6266
  0.5863  0.5779  0.5779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22738.80481921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.64789727
  PAW double counting   =     62992.02996813   -65835.49112386
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.16968857
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.68042622 eV

  energy without entropy =     -299.68042622  energy(sigma->0) =     -299.68042622


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.0976
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    6.9391: real time    6.9845
 BZINTS: Fermi energy:  6.952223;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.493335
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5119: real time    0.5155
    MIXING:  cpu time    0.0052: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    7.5654: real time    7.6205

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) :-0.3967612E-04  (-0.2063791E-06)
 number of electron     452.9999485 magnetization       0.3526267
 augmentation part      131.9909522 magnetization       0.2345523

 Broyden mixing:
  rms(total) = 0.36261E-03    rms(broyden)= 0.35799E-03
  rms(prec ) = 0.37466E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2472
  6.0266  3.1561  3.1561  2.1954  1.6090  1.4215  1.4215  1.2018  1.2018  0.9235
  0.9235  0.1510  0.1510  0.1436  0.8174  0.8174  0.5151  0.5151  0.6373  0.6373
  0.5807  0.5807  0.5742  0.5742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22738.80251631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.64778264
  PAW double counting   =     62991.89476816   -65835.35663390
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.17120652
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.68046590 eV

  energy without entropy =     -299.68046590  energy(sigma->0) =     -299.68046590


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.0962
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    6.9896: real time    7.0340
 BZINTS: Fermi energy:  6.952213;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.493372
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5083: real time    0.5116
    MIXING:  cpu time    0.0051: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    7.6145: real time    7.6648

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.3450675E-04  (-0.8268769E-07)
 number of electron     452.9999485 magnetization       0.3497997
 augmentation part      131.9910894 magnetization       0.2328254

 Broyden mixing:
  rms(total) = 0.23034E-03    rms(broyden)= 0.22560E-03
  rms(prec ) = 0.24254E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2738
  6.3417  3.3075  2.7965  2.7965  1.8365  1.4651  1.4651  1.4720  1.0251  1.0251
  0.1510  0.1510  0.1436  0.8743  0.8743  0.5151  0.5151  0.7386  0.7386  0.6176
  0.6176  0.6380  0.5938  0.5938  0.5504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22738.79695479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.64748498
  PAW double counting   =     62991.99330181   -65835.45441899
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.17725345
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.68050040 eV

  energy without entropy =     -299.68050040  energy(sigma->0) =     -299.68050040


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




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.0960
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    7.0069: real time    7.0517
 BZINTS: Fermi energy:  6.952208;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.493399
       DOS:  cpu time    0.0055: real time    0.0055
    CHARGE:  cpu time    0.5149: real time    0.5181
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    7.6411: real time    7.6899

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.2571134E-04  (-0.5660174E-07)
 number of electron     452.9999485 magnetization       0.3482593
 augmentation part      131.9911159 magnetization       0.2320999

 Broyden mixing:
  rms(total) = 0.13617E-03    rms(broyden)= 0.13150E-03
  rms(prec ) = 0.15865E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2766
  6.4439  3.4405  2.8006  2.8006  2.0737  1.5279  1.5279  1.2021  1.1108  1.1108
  0.1510  0.1510  0.1436  0.8760  0.8760  0.8395  0.8395  0.5151  0.5151  0.6403
  0.6403  0.6044  0.6044  0.6145  0.5714  0.5714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22738.79238777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.64729668
  PAW double counting   =     62992.08738148   -65835.54871004
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.18144650
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.68052611 eV

  energy without entropy =     -299.68052611  energy(sigma->0) =     -299.68052611


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




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time    0.0915: real time    0.0967
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    7.0499: real time    7.0959
 BZINTS: Fermi energy:  6.952205;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.493411
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5167: real time    0.5200
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    7.6810: real time    7.7357

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.1345821E-04  (-0.2406549E-07)
 number of electron     452.9999485 magnetization       0.3482062
 augmentation part      131.9911987 magnetization       0.2324770

 Broyden mixing:
  rms(total) = 0.73926E-04    rms(broyden)= 0.71290E-04
  rms(prec ) = 0.81111E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2522
  6.4318  3.4467  2.7983  2.7983  2.1343  1.5125  1.5125  1.3452  1.1129  1.1129
  0.8939  0.8939  0.1510  0.1510  0.1436  0.7866  0.7866  0.5151  0.5151  0.6610
  0.6610  0.6086  0.6086  0.5803  0.5803  0.5580  0.5092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22738.78972526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.64719832
  PAW double counting   =     62992.12988559   -65835.59096960
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.18426866
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.68053957 eV

  energy without entropy =     -299.68053957  energy(sigma->0) =     -299.68053957


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




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0976
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    7.0331: real time    7.0774
 BZINTS: Fermi energy:  6.952205;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.493411
       DOS:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    7.1469: real time    7.1928

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.1049375E-05  (-0.3928707E-08)
 number of electron     452.9999485 magnetization       0.3482062
 augmentation part      131.9911987 magnetization       0.2324770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29695.89864203
  -Hartree energ DENC   =    -22738.78955898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.64720263
  PAW double counting   =     62992.14498935   -65835.60608941
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.18442424
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.68054062 eV

  energy without entropy =     -299.68054062  energy(sigma->0) =     -299.68054062


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406  0.9804  0.9698
  (the norm of the test charge is              1.0000)
       1 -74.4525       2 -74.4525       3 -74.4525       4 -74.4525       5 -74.4525
       6 -74.4525       7 -74.6121       8 -66.6134       9 -66.5806      10 -66.5806
      11 -66.5671      12 -66.5236      13 -66.5806      14 -66.6134      15 -66.5806
      16 -66.5806      17 -66.6134      18 -66.6134      19 -66.5236      20 -66.6134
      21 -66.6134      22 -66.5806      23 -66.5236      24 -85.2751      25 -85.5903
      26 -85.0048      27 -85.5903      28 -85.2751      29 -85.5903      30 -85.2751
      31 -85.0048      32 -85.5216      33 -85.5216      34 -85.5216      35 -85.5145
      36 -85.5903      37 -85.2751      38 -85.5145      39 -85.5216      40 -85.5903
      41 -85.5145      42 -85.5216      43 -85.2751      44 -85.5145      45 -85.5216
      46 -85.5216      47 -85.5216      48 -85.5216      49 -85.5145      50 -85.5903
      51 -85.5216      52 -85.2751      53 -85.5145      54 -85.5216      55 -85.5216
 
 
 
 E-fermi :   6.9522     XC(G=0): -10.6735     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6826      1.00000
      2     -51.6826      1.00000
      3     -51.6707      1.00000
      4     -51.6702      1.00000
      5     -51.6702      1.00000
      6     -51.6700      1.00000
      7     -51.6695      1.00000
      8     -51.6695      1.00000
      9     -51.6691      1.00000
     10     -51.6267      1.00000
     11     -51.6265      1.00000
     12     -51.6253      1.00000
     13     -51.6253      1.00000
     14     -51.6244      1.00000
     15     -51.6242      1.00000
     16     -51.6242      1.00000
     17     -51.6238      1.00000
     18     -51.6238      1.00000
     19     -51.6237      1.00000
     20     -51.6228      1.00000
     21     -51.6228      1.00000
     22     -51.6212      1.00000
     23     -51.6199      1.00000
     24     -51.6199      1.00000
     25     -51.6193      1.00000
     26     -51.6193      1.00000
     27     -51.6188      1.00000
     28     -51.6166      1.00000
     29     -51.6166      1.00000
     30     -51.6164      1.00000
     31     -51.6164      1.00000
     32     -51.6156      1.00000
     33     -51.6154      1.00000
     34     -51.6150      1.00000
     35     -51.6150      1.00000
     36     -51.6150      1.00000
     37     -51.5988      1.00000
     38     -51.5988      1.00000
     39     -51.5988      1.00000
     40     -51.5746      1.00000
     41     -51.5745      1.00000
     42     -51.5742      1.00000
     43     -51.5742      1.00000
     44     -51.5741      1.00000
     45     -51.5741      1.00000
     46     -51.4995      1.00000
     47     -51.4995      1.00000
     48     -51.4995      1.00000
     49      -8.7477      1.00000
     50      -7.8745      1.00000
     51      -7.8745      1.00000
     52      -7.8658      1.00000
     53      -7.8514      1.00000
     54      -7.8514      1.00000
     55      -7.7819      1.00000
     56      -7.1498      1.00000
     57      -6.8992      1.00000
     58      -6.8992      1.00000
     59      -6.8980      1.00000
     60      -6.8980      1.00000
     61      -6.7762      1.00000
     62      -6.7411      1.00000
     63      -6.7411      1.00000
     64      -6.7311      1.00000
     65      -6.7311      1.00000
     66      -6.6966      1.00000
     67      -6.4952      1.00000
     68      -6.4550      1.00000
     69      -6.4550      1.00000
     70      -6.4418      1.00000
     71      -6.3443      1.00000
     72      -6.3443      1.00000
     73      -6.2592      1.00000
     74      -6.2080      1.00000
     75      -6.1333      1.00000
     76      -6.1333      1.00000
     77      -5.9623      1.00000
     78      -5.9623      1.00000
     79      -5.8812      1.00000
     80      -5.6731      1.00000
     81      -1.5389      1.00000
     82      -0.7132      1.00000
     83      -0.5185      1.00000
     84      -0.2159      1.00000
     85      -0.2159      1.00000
     86       0.0872      1.00000
     87       0.0872      1.00000
     88       0.0978      1.00000
     89       0.0978      1.00000
     90       0.1629      1.00000
     91       0.4911      1.00000
     92       0.4911      1.00000
     93       0.5237      1.00000
     94       0.6212      1.00000
     95       0.6212      1.00000
     96       0.9354      1.00000
     97       0.9354      1.00000
     98       0.9397      1.00000
     99       1.0509      1.00000
    100       1.0509      1.00000
    101       1.0816      1.00000
    102       1.1804      1.00000
    103       1.1804      1.00000
    104       1.1971      1.00000
    105       1.3842      1.00000
    106       1.6771      1.00000
    107       1.6771      1.00000
    108       1.8096      1.00000
    109       1.8165      1.00000
    110       1.8332      1.00000
    111       1.8332      1.00000
    112       1.9331      1.00000
    113       1.9331      1.00000
    114       1.9605      1.00000
    115       1.9605      1.00000
    116       1.9654      1.00000
    117       1.9895      1.00000
    118       1.9935      1.00000
    119       2.0146      1.00000
    120       2.0146      1.00000
    121       2.0431      1.00000
    122       2.0757      1.00000
    123       2.0757      1.00000
    124       2.1407      1.00000
    125       2.2045      1.00000
    126       2.2045      1.00000
    127       2.2836      1.00000
    128       2.3093      1.00000
    129       2.3093      1.00000
    130       2.3769      1.00000
    131       2.3769      1.00000
    132       2.4770      1.00000
    133       2.4770      1.00000
    134       2.5093      1.00000
    135       2.5093      1.00000
    136       2.9084      1.00000
    137       2.9084      1.00000
    138       2.9166      1.00000
    139       2.9235      1.00000
    140       2.9239      1.00000
    141       2.9581      1.00000
    142       2.9581      1.00000
    143       2.9829      1.00000
    144       2.9974      1.00000
    145       2.9974      1.00000
    146       3.0528      1.00000
    147       3.0528      1.00000
    148       3.0912      1.00000
    149       3.1716      1.00000
    150       3.1716      1.00000
    151       3.2077      1.00000
    152       3.2299      1.00000
    153       3.3459      1.00000
    154       3.3459      1.00000
    155       3.3554      1.00000
    156       3.3554      1.00000
    157       3.4077      1.00000
    158       3.6847      1.00000
    159       3.8926      1.00000
    160       3.9927      1.00000
    161       3.9927      1.00000
    162       4.0735      1.00000
    163       4.0735      1.00000
    164       4.1818      1.00000
    165       4.1818      1.00000
    166       4.1951      1.00000
    167       4.2872      1.00000
    168       4.4389      1.00000
    169       4.5698      1.00000
    170       4.5698      1.00000
    171       4.6438      1.00000
    172       4.7199      1.00000
    173       4.7199      1.00000
    174       4.7780      1.00000
    175       4.7780      1.00000
    176       4.8378      1.00000
    177       5.1041      1.00000
    178       5.1041      1.00000
    179       5.1137      1.00000
    180       5.1662      1.00000
    181       5.1662      1.00000
    182       5.2868      1.00000
    183       5.2958      1.00000
    184       5.3076      1.00000
    185       5.3076      1.00000
    186       5.5898      1.00000
    187       5.5919      1.00000
    188       5.6067      1.00000
    189       5.6067      1.00000
    190       5.6123      1.00000
    191       5.6123      1.00000
    192       5.6234      1.00000
    193       5.6359      1.00000
    194       5.6359      1.00000
    195       5.6430      1.00000
    196       5.6430      1.00000
    197       5.6457      1.00000
    198       5.6619      1.00000
    199       5.6619      1.00000
    200       5.6626      1.00000
    201       5.7042      1.00000
    202       5.7186      1.00000
    203       5.7186      1.00000
    204       5.7263      1.00000
    205       5.7263      1.00000
    206       5.7656      1.00000
    207       5.7784      1.00000
    208       5.8382      1.00000
    209       5.8382      1.00000
    210       5.9207      1.00000
    211       5.9207      1.00000
    212       5.9417      1.00000
    213       5.9526      1.00000
    214       6.0252      1.00000
    215       6.0252      1.00000
    216       6.0566      1.00000
    217       6.0566      1.00000
    218       6.0604      1.00000
    219       6.2557      1.00000
    220       6.2557      1.00000
    221       6.2985      1.00000
    222       6.3240      1.00000
    223       6.3240      1.00000
    224       6.3405      1.00000
    225       6.3859      1.08354
    226       6.5240      1.18918
    227       6.5382      1.20512
    228       6.5382      1.36042
    229       6.6101      0.95097
    230       6.6101      0.77369
    231       6.7643      0.33068
    232       6.7754      0.27112
    233       6.7754      0.22992
    234       6.9202      0.00732
    235       6.9211      0.00528
    236       6.9211      0.00430
    237       7.9194      0.00000
    238       7.9194      0.00000
    239       7.9580      0.00000
    240       7.9848      0.00000
    241       7.9848      0.00000
    242       8.0315      0.00000
    243       8.0315      0.00000
    244       8.0576      0.00000
    245       8.0594      0.00000
    246       8.1337      0.00000
    247       8.1579      0.00000
    248       8.1579      0.00000
    249       8.1818      0.00000
    250       8.2081      0.00000
    251       8.2081      0.00000
    252       8.3366      0.00000
    253       8.3366      0.00000
    254       8.4224      0.00000
    255       8.4235      0.00000
    256       8.4235      0.00000
    257       8.5271      0.00000
    258       9.1166      0.00000
    259       9.2709      0.00000
    260       9.2709      0.00000
    261       9.8152      0.00000
    262      10.7560      0.00000
    263      10.7560      0.00000
    264      10.9042      0.00000
    265      10.9991      0.00000
    266      10.9991      0.00000
    267      11.1869      0.00000
    268      11.1869      0.00000
    269      11.2496      0.00000
    270      11.3715      0.00000
    271      11.5183      0.00000
    272      11.5183      0.00000
    273      11.5647      0.00000
    274      11.5647      0.00000
    275      11.7347      0.00000
    276      11.9847      0.00000
    277      12.0993      0.00000
    278      12.0993      0.00000
    279      12.1297      0.00000
    280      12.2270      0.00000
    281      12.2270      0.00000
    282      12.4259      0.00000
    283      12.6124      0.00000
    284      12.6164      0.00000
    285      12.6164      0.00000
    286      12.6424      0.00000
    287      12.6840      0.00000
    288      12.6840      0.00000
    289      12.9328      0.00000
    290      12.9328      0.00000
    291      12.9868      0.00000
    292      12.9868      0.00000
    293      12.9954      0.00000
    294      13.0620      0.00000
    295      13.0693      0.00000
    296      13.0693      0.00000
    297      13.1550      0.00000
    298      13.1550      0.00000
    299      13.2419      0.00000
    300      13.3495      0.00000
    301      13.4155      0.00000
    302      13.4155      0.00000
    303      13.5022      0.00000
    304      13.6470      0.00000
    305      13.6470      0.00000
    306      13.7431      0.00000
    307      13.7532      0.00000
    308      13.7532      0.00000
    309      14.2965      0.00000
    310      14.2965      0.00000
    311      14.3724      0.00000
    312      14.6174      0.00000
    313      14.6174      0.00000
    314      14.8111      0.00000
    315      14.8111      0.00000
    316      14.8248      0.00000
    317      14.8974      0.00000
    318      14.9089      0.00000
    319      14.9636      0.00000
    320      14.9636      0.00000
    321      14.9773      0.00000
    322      14.9773      0.00000
    323      15.2467      0.00000
    324      15.2862      0.00000
    325      15.3645      0.00000
    326      15.4332      0.00000
    327      15.4363      0.00000
    328      15.4363      0.00000
    329      15.4621      0.00000
    330      15.4621      0.00000
    331      15.5890      0.00000
    332      15.5891      0.00000
    333      15.5902      0.00000
    334      15.6159      0.00000
    335      15.6749      0.00000
    336      15.6862      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6826      1.00000
      2     -51.6826      1.00000
      3     -51.6707      1.00000
      4     -51.6703      1.00000
      5     -51.6703      1.00000
      6     -51.6700      1.00000
      7     -51.6695      1.00000
      8     -51.6695      1.00000
      9     -51.6691      1.00000
     10     -51.6265      1.00000
     11     -51.6263      1.00000
     12     -51.6255      1.00000
     13     -51.6252      1.00000
     14     -51.6247      1.00000
     15     -51.6243      1.00000
     16     -51.6242      1.00000
     17     -51.6240      1.00000
     18     -51.6237      1.00000
     19     -51.6237      1.00000
     20     -51.6230      1.00000
     21     -51.6226      1.00000
     22     -51.6206      1.00000
     23     -51.6203      1.00000
     24     -51.6200      1.00000
     25     -51.6193      1.00000
     26     -51.6191      1.00000
     27     -51.6189      1.00000
     28     -51.6166      1.00000
     29     -51.6166      1.00000
     30     -51.6165      1.00000
     31     -51.6164      1.00000
     32     -51.6155      1.00000
     33     -51.6155      1.00000
     34     -51.6150      1.00000
     35     -51.6150      1.00000
     36     -51.6150      1.00000
     37     -51.5988      1.00000
     38     -51.5988      1.00000
     39     -51.5988      1.00000
     40     -51.5746      1.00000
     41     -51.5746      1.00000
     42     -51.5742      1.00000
     43     -51.5741      1.00000
     44     -51.5741      1.00000
     45     -51.5741      1.00000
     46     -51.4995      1.00000
     47     -51.4995      1.00000
     48     -51.4995      1.00000
     49      -8.5228      1.00000
     50      -8.4713      1.00000
     51      -7.8369      1.00000
     52      -7.8250      1.00000
     53      -7.8135      1.00000
     54      -7.8014      1.00000
     55      -7.2906      1.00000
     56      -7.2680      1.00000
     57      -7.1406      1.00000
     58      -7.1350      1.00000
     59      -7.0128      1.00000
     60      -6.9171      1.00000
     61      -6.7144      1.00000
     62      -6.6663      1.00000
     63      -6.6553      1.00000
     64      -6.6240      1.00000
     65      -6.6146      1.00000
     66      -6.5883      1.00000
     67      -6.5655      1.00000
     68      -6.4048      1.00000
     69      -6.4042      1.00000
     70      -6.4019      1.00000
     71      -6.3454      1.00000
     72      -6.3017      1.00000
     73      -6.2990      1.00000
     74      -6.2215      1.00000
     75      -6.2007      1.00000
     76      -6.1060      1.00000
     77      -6.0783      1.00000
     78      -5.9830      1.00000
     79      -5.8225      1.00000
     80      -5.7273      1.00000
     81      -1.0347      1.00000
     82      -0.9233      1.00000
     83      -0.5576      1.00000
     84      -0.3352      1.00000
     85      -0.1373      1.00000
     86       0.0567      1.00000
     87       0.0605      1.00000
     88       0.1889      1.00000
     89       0.2055      1.00000
     90       0.2468      1.00000
     91       0.2668      1.00000
     92       0.3471      1.00000
     93       0.4302      1.00000
     94       0.4345      1.00000
     95       0.4877      1.00000
     96       0.6385      1.00000
     97       0.7705      1.00000
     98       0.9687      1.00000
     99       1.1019      1.00000
    100       1.1113      1.00000
    101       1.1199      1.00000
    102       1.1914      1.00000
    103       1.3270      1.00000
    104       1.3666      1.00000
    105       1.3953      1.00000
    106       1.4093      1.00000
    107       1.5110      1.00000
    108       1.5196      1.00000
    109       1.5273      1.00000
    110       1.6182      1.00000
    111       1.7760      1.00000
    112       1.8209      1.00000
    113       1.8216      1.00000
    114       1.8353      1.00000
    115       1.8527      1.00000
    116       1.8820      1.00000
    117       1.8895      1.00000
    118       1.9213      1.00000
    119       1.9320      1.00000
    120       2.1138      1.00000
    121       2.3114      1.00000
    122       2.3315      1.00000
    123       2.3392      1.00000
    124       2.3650      1.00000
    125       2.3699      1.00000
    126       2.4839      1.00000
    127       2.4887      1.00000
    128       2.5187      1.00000
    129       2.5419      1.00000
    130       2.5522      1.00000
    131       2.5809      1.00000
    132       2.6001      1.00000
    133       2.6142      1.00000
    134       2.6440      1.00000
    135       2.6919      1.00000
    136       2.7750      1.00000
    137       2.7882      1.00000
    138       2.8184      1.00000
    139       2.8191      1.00000
    140       2.8276      1.00000
    141       2.9390      1.00000
    142       2.9488      1.00000
    143       2.9783      1.00000
    144       3.0278      1.00000
    145       3.0598      1.00000
    146       3.1033      1.00000
    147       3.1562      1.00000
    148       3.2075      1.00000
    149       3.2352      1.00000
    150       3.3102      1.00000
    151       3.3232      1.00000
    152       3.3259      1.00000
    153       3.3576      1.00000
    154       3.4116      1.00000
    155       3.4425      1.00000
    156       3.4785      1.00000
    157       3.4957      1.00000
    158       3.6042      1.00000
    159       3.8790      1.00000
    160       3.8985      1.00000
    161       3.9984      1.00000
    162       4.0167      1.00000
    163       4.0301      1.00000
    164       4.0777      1.00000
    165       4.1407      1.00000
    166       4.1418      1.00000
    167       4.1452      1.00000
    168       4.2019      1.00000
    169       4.2565      1.00000
    170       4.3151      1.00000
    171       4.3398      1.00000
    172       4.3744      1.00000
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    174       4.7898      1.00000
    175       4.8970      1.00000
    176       4.9374      1.00000
    177       5.0976      1.00000
    178       5.1373      1.00000
    179       5.2933      1.00000
    180       5.3094      1.00000
    181       5.3307      1.00000
    182       5.3361      1.00000
    183       5.3979      1.00000
    184       5.4148      1.00000
    185       5.4194      1.00000
    186       5.4620      1.00000
    187       5.4727      1.00000
    188       5.4983      1.00000
    189       5.5293      1.00000
    190       5.5332      1.00000
    191       5.5815      1.00000
    192       5.5818      1.00000
    193       5.5929      1.00000
    194       5.6139      1.00000
    195       5.6249      1.00000
    196       5.6360      1.00000
    197       5.6432      1.00000
    198       5.6454      1.00000
    199       5.6498      1.00000
    200       5.6623      1.00000
    201       5.6655      1.00000
    202       5.6694      1.00000
    203       5.6788      1.00000
    204       5.7182      1.00000
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    206       5.7418      1.00000
    207       5.7595      1.00000
    208       5.7624      1.00000
    209       5.8062      1.00000
    210       5.8120      1.00000
    211       5.8841      1.00000
    212       5.9046      1.00000
    213       5.9439      1.00000
    214       5.9796      1.00000
    215       5.9864      1.00000
    216       6.0200      1.00000
    217       6.1262      1.00000
    218       6.1428      1.00000
    219       6.1820      1.00000
    220       6.1873      1.00000
    221       6.2420      1.00000
    222       6.3013      1.00000
    223       6.3224      1.00000
    224       6.3403      1.00000
    225       6.5188      1.14370
    226       6.7305      0.97586
    227       6.7846      0.85963
    228       6.9194      0.41771
    229       7.0751      0.06836
    230       7.1324      0.03590
    231       7.1754      0.00131
    232       7.1770      0.00275
    233       7.2134      0.00004
    234       7.2698     -0.00042
    235       7.3386     -0.00045
    236       7.3806     -0.00037
    237       7.4092      0.00000
    238       7.4871      0.00000
    239       7.5058      0.00000
    240       7.5381      0.00000
    241       7.5938      0.00000
    242       7.6073      0.00000
    243       7.6584      0.00000
    244       7.6820      0.00000
    245       7.8853      0.00000
    246       7.8907      0.00000
    247       7.9133      0.00000
    248       8.0058      0.00000
    249       8.0198      0.00000
    250       8.0891      0.00000
    251       8.1327      0.00000
    252       8.1587      0.00000
    253       8.1848      0.00000
    254       8.2746      0.00000
    255       8.2985      0.00000
    256       8.3114      0.00000
    257       9.2964      0.00000
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    259      10.0186      0.00000
    260      10.0472      0.00000
    261      10.1862      0.00000
    262      10.3091      0.00000
    263      10.4562      0.00000
    264      10.4874      0.00000
    265      10.5384      0.00000
    266      10.7297      0.00000
    267      11.0871      0.00000
    268      11.1220      0.00000
    269      11.1940      0.00000
    270      11.4949      0.00000
    271      11.4967      0.00000
    272      11.5809      0.00000
    273      11.6180      0.00000
    274      11.7815      0.00000
    275      11.8115      0.00000
    276      11.8327      0.00000
    277      12.0530      0.00000
    278      12.0810      0.00000
    279      12.1730      0.00000
    280      12.2163      0.00000
    281      12.4212      0.00000
    282      12.5125      0.00000
    283      12.6787      0.00000
    284      12.6842      0.00000
    285      12.7457      0.00000
    286      12.8069      0.00000
    287      12.8088      0.00000
    288      12.8858      0.00000
    289      12.8920      0.00000
    290      12.9326      0.00000
    291      12.9442      0.00000
    292      13.0103      0.00000
    293      13.0555      0.00000
    294      13.1091      0.00000
    295      13.2315      0.00000
    296      13.2388      0.00000
    297      13.2540      0.00000
    298      13.2725      0.00000
    299      13.3637      0.00000
    300      13.3683      0.00000
    301      13.4659      0.00000
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    303      13.6613      0.00000
    304      13.6746      0.00000
    305      13.6938      0.00000
    306      13.7671      0.00000
    307      13.8740      0.00000
    308      13.8953      0.00000
    309      13.9118      0.00000
    310      13.9692      0.00000
    311      14.0200      0.00000
    312      14.1887      0.00000
    313      14.1959      0.00000
    314      14.2290      0.00000
    315      14.2524      0.00000
    316      14.2878      0.00000
    317      14.3608      0.00000
    318      14.4885      0.00000
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    320      14.5344      0.00000
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    323      14.9142      0.00000
    324      14.9157      0.00000
    325      14.9833      0.00000
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    327      15.1217      0.00000
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    329      15.1667      0.00000
    330      15.2052      0.00000
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    333      15.4713      0.00000
    334      15.4801      0.00000
    335      15.4902      0.00000
    336      15.4988      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6826      1.00000
      2     -51.6826      1.00000
      3     -51.6707      1.00000
      4     -51.6703      1.00000
      5     -51.6703      1.00000
      6     -51.6700      1.00000
      7     -51.6695      1.00000
      8     -51.6695      1.00000
      9     -51.6691      1.00000
     10     -51.6264      1.00000
     11     -51.6264      1.00000
     12     -51.6255      1.00000
     13     -51.6252      1.00000
     14     -51.6247      1.00000
     15     -51.6243      1.00000
     16     -51.6242      1.00000
     17     -51.6240      1.00000
     18     -51.6238      1.00000
     19     -51.6237      1.00000
     20     -51.6229      1.00000
     21     -51.6226      1.00000
     22     -51.6206      1.00000
     23     -51.6204      1.00000
     24     -51.6200      1.00000
     25     -51.6193      1.00000
     26     -51.6191      1.00000
     27     -51.6189      1.00000
     28     -51.6166      1.00000
     29     -51.6166      1.00000
     30     -51.6165      1.00000
     31     -51.6164      1.00000
     32     -51.6155      1.00000
     33     -51.6155      1.00000
     34     -51.6150      1.00000
     35     -51.6150      1.00000
     36     -51.6150      1.00000
     37     -51.5988      1.00000
     38     -51.5988      1.00000
     39     -51.5988      1.00000
     40     -51.5746      1.00000
     41     -51.5746      1.00000
     42     -51.5742      1.00000
     43     -51.5741      1.00000
     44     -51.5741      1.00000
     45     -51.5741      1.00000
     46     -51.4995      1.00000
     47     -51.4995      1.00000
     48     -51.4995      1.00000
     49      -8.3273      1.00000
     50      -8.2965      1.00000
     51      -8.2602      1.00000
     52      -8.2405      1.00000
     53      -7.5172      1.00000
     54      -7.4983      1.00000
     55      -7.4722      1.00000
     56      -7.4227      1.00000
     57      -7.0992      1.00000
     58      -7.0687      1.00000
     59      -7.0237      1.00000
     60      -6.8883      1.00000
     61      -6.6246      1.00000
     62      -6.6074      1.00000
     63      -6.5839      1.00000
     64      -6.5769      1.00000
     65      -6.5584      1.00000
     66      -6.5568      1.00000
     67      -6.5328      1.00000
     68      -6.4916      1.00000
     69      -6.4387      1.00000
     70      -6.4039      1.00000
     71      -6.4017      1.00000
     72      -6.3409      1.00000
     73      -6.3375      1.00000
     74      -6.2130      1.00000
     75      -6.1710      1.00000
     76      -6.1164      1.00000
     77      -6.0757      1.00000
     78      -6.0487      1.00000
     79      -5.8021      1.00000
     80      -5.7573      1.00000
     81      -0.7781      1.00000
     82      -0.7132      1.00000
     83      -0.6603      1.00000
     84      -0.4552      1.00000
     85      -0.2846      1.00000
     86      -0.2781      1.00000
     87      -0.2035      1.00000
     88       0.1900      1.00000
     89       0.3299      1.00000
     90       0.3544      1.00000
     91       0.3773      1.00000
     92       0.5612      1.00000
     93       0.6522      1.00000
     94       0.6712      1.00000
     95       0.7324      1.00000
     96       0.7338      1.00000
     97       0.8334      1.00000
     98       0.9443      1.00000
     99       0.9546      1.00000
    100       0.9685      1.00000
    101       1.0698      1.00000
    102       1.1310      1.00000
    103       1.1403      1.00000
    104       1.1698      1.00000
    105       1.1982      1.00000
    106       1.2124      1.00000
    107       1.2341      1.00000
    108       1.2829      1.00000
    109       1.3163      1.00000
    110       1.3834      1.00000
    111       1.5147      1.00000
    112       1.6486      1.00000
    113       1.9052      1.00000
    114       1.9208      1.00000
    115       1.9985      1.00000
    116       2.0011      1.00000
    117       2.0377      1.00000
    118       2.0792      1.00000
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    124       2.4159      1.00000
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    126       2.5283      1.00000
    127       2.5891      1.00000
    128       2.5964      1.00000
    129       2.6116      1.00000
    130       2.6922      1.00000
    131       2.7028      1.00000
    132       2.7137      1.00000
    133       2.7268      1.00000
    134       2.7283      1.00000
    135       2.7365      1.00000
    136       2.7619      1.00000
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    146       3.0048      1.00000
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    148       3.0941      1.00000
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    150       3.2545      1.00000
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    162       4.0005      1.00000
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    175       4.9600      1.00000
    176       4.9634      1.00000
    177       5.1952      1.00000
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    189       5.5675      1.00000
    190       5.5888      1.00000
    191       5.5931      1.00000
    192       5.6005      1.00000
    193       5.6035      1.00000
    194       5.6210      1.00000
    195       5.6295      1.00000
    196       5.6325      1.00000
    197       5.6339      1.00000
    198       5.6430      1.00000
    199       5.6492      1.00000
    200       5.6523      1.00000
    201       5.6602      1.00000
    202       5.6781      1.00000
    203       5.6887      1.00000
    204       5.6914      1.00000
    205       5.7189      1.00000
    206       5.7278      1.00000
    207       5.7309      1.00000
    208       5.7428      1.00000
    209       5.8105      1.00000
    210       5.8575      1.00000
    211       5.8818      1.00000
    212       5.9109      1.00000
    213       5.9146      1.00000
    214       5.9217      1.00000
    215       5.9414      1.00000
    216       5.9471      1.00000
    217       5.9524      1.00000
    218       5.9731      1.00000
    219       5.9979      1.00000
    220       5.9981      1.00000
    221       6.2103      1.00000
    222       6.2126      1.00000
    223       6.3137      1.00000
    224       6.3452      1.00000
    225       6.9901      0.73480
    226       7.1339      0.18897
    227       7.1431      0.10951
    228       7.1618     -0.02172
    229       7.2046     -0.01177
    230       7.2647     -0.01685
    231       7.2882     -0.01646
    232       7.3210     -0.01592
    233       7.3630     -0.01465
    234       7.3876     -0.00093
    235       7.4255     -0.00062
    236       7.4863     -0.00055
    237       7.5034      0.00000
    238       7.5598      0.00000
    239       7.5928      0.00000
    240       7.6023      0.00000
    241       7.6037      0.00000
    242       7.6537      0.00000
    243       7.6543      0.00000
    244       7.6805      0.00000
    245       7.6971      0.00000
    246       7.7153      0.00000
    247       7.7257      0.00000
    248       7.7650      0.00000
    249       7.7702      0.00000
    250       7.8334      0.00000
    251       7.8653      0.00000
    252       7.8788      0.00000
    253       8.0305      0.00000
    254       8.1526      0.00000
    255       8.1794      0.00000
    256       8.2005      0.00000
    257       9.4395      0.00000
    258       9.9740      0.00000
    259      10.0338      0.00000
    260      10.0941      0.00000
    261      10.3034      0.00000
    262      10.4067      0.00000
    263      10.4660      0.00000
    264      10.4782      0.00000
    265      10.6720      0.00000
    266      10.6885      0.00000
    267      10.7114      0.00000
    268      10.8651      0.00000
    269      10.9190      0.00000
    270      10.9230      0.00000
    271      11.0992      0.00000
    272      11.1541      0.00000
    273      11.3940      0.00000
    274      11.7119      0.00000
    275      11.7324      0.00000
    276      11.8029      0.00000
    277      11.8871      0.00000
    278      11.9794      0.00000
    279      12.0228      0.00000
    280      12.1783      0.00000
    281      12.2833      0.00000
    282      12.2976      0.00000
    283      12.5613      0.00000
    284      12.6065      0.00000
    285      12.7230      0.00000
    286      12.7557      0.00000
    287      12.8447      0.00000
    288      12.8704      0.00000
    289      12.8848      0.00000
    290      12.9643      0.00000
    291      12.9751      0.00000
    292      13.1283      0.00000
    293      13.1979      0.00000
    294      13.2593      0.00000
    295      13.2643      0.00000
    296      13.3251      0.00000
    297      13.3327      0.00000
    298      13.3702      0.00000
    299      13.3721      0.00000
    300      13.3803      0.00000
    301      13.4096      0.00000
    302      13.4829      0.00000
    303      13.5364      0.00000
    304      13.5476      0.00000
    305      13.7130      0.00000
    306      13.7224      0.00000
    307      13.7338      0.00000
    308      13.7472      0.00000
    309      13.7905      0.00000
    310      13.9517      0.00000
    311      14.0555      0.00000
    312      14.1280      0.00000
    313      14.1666      0.00000
    314      14.3280      0.00000
    315      14.4127      0.00000
    316      14.4977      0.00000
    317      14.5852      0.00000
    318      14.6413      0.00000
    319      14.7444      0.00000
    320      14.7681      0.00000
    321      14.9541      0.00000
    322      14.9569      0.00000
    323      15.0750      0.00000
    324      15.1283      0.00000
    325      15.1541      0.00000
    326      15.2060      0.00000
    327      15.3248      0.00000
    328      15.3570      0.00000
    329      15.3641      0.00000
    330      15.4166      0.00000
    331      15.4641      0.00000
    332      15.5110      0.00000
    333      15.5714      0.00000
    334      15.5795      0.00000
    335      15.7571      0.00000
    336      15.7699      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6826      1.00000
      2     -51.6826      1.00000
      3     -51.6706      1.00000
      4     -51.6703      1.00000
      5     -51.6703      1.00000
      6     -51.6700      1.00000
      7     -51.6695      1.00000
      8     -51.6695      1.00000
      9     -51.6692      1.00000
     10     -51.6266      1.00000
     11     -51.6265      1.00000
     12     -51.6252      1.00000
     13     -51.6252      1.00000
     14     -51.6244      1.00000
     15     -51.6243      1.00000
     16     -51.6243      1.00000
     17     -51.6238      1.00000
     18     -51.6238      1.00000
     19     -51.6237      1.00000
     20     -51.6228      1.00000
     21     -51.6228      1.00000
     22     -51.6212      1.00000
     23     -51.6200      1.00000
     24     -51.6200      1.00000
     25     -51.6193      1.00000
     26     -51.6193      1.00000
     27     -51.6188      1.00000
     28     -51.6166      1.00000
     29     -51.6166      1.00000
     30     -51.6164      1.00000
     31     -51.6164      1.00000
     32     -51.6155      1.00000
     33     -51.6154      1.00000
     34     -51.6150      1.00000
     35     -51.6150      1.00000
     36     -51.6149      1.00000
     37     -51.5988      1.00000
     38     -51.5988      1.00000
     39     -51.5988      1.00000
     40     -51.5746      1.00000
     41     -51.5745      1.00000
     42     -51.5742      1.00000
     43     -51.5742      1.00000
     44     -51.5741      1.00000
     45     -51.5741      1.00000
     46     -51.4995      1.00000
     47     -51.4995      1.00000
     48     -51.4995      1.00000
     49      -8.2280      1.00000
     50      -8.2146      1.00000
     51      -8.2146      1.00000
     52      -8.2142      1.00000
     53      -7.7829      1.00000
     54      -7.7829      1.00000
     55      -7.6760      1.00000
     56      -7.5301      1.00000
     57      -6.7882      1.00000
     58      -6.7882      1.00000
     59      -6.7661      1.00000
     60      -6.7603      1.00000
     61      -6.5815      1.00000
     62      -6.5815      1.00000
     63      -6.5607      1.00000
     64      -6.5574      1.00000
     65      -6.5574      1.00000
     66      -6.5496      1.00000
     67      -6.5496      1.00000
     68      -6.4908      1.00000
     69      -6.4908      1.00000
     70      -6.4241      1.00000
     71      -6.4228      1.00000
     72      -6.4228      1.00000
     73      -6.4013      1.00000
     74      -6.2458      1.00000
     75      -6.2458      1.00000
     76      -6.1120      1.00000
     77      -6.1120      1.00000
     78      -6.0970      1.00000
     79      -5.8326      1.00000
     80      -5.7743      1.00000
     81      -0.7134      1.00000
     82      -0.6194      1.00000
     83      -0.6194      1.00000
     84      -0.4736      1.00000
     85      -0.3821      1.00000
     86      -0.3821      1.00000
     87       0.0572      1.00000
     88       0.2267      1.00000
     89       0.3306      1.00000
     90       0.3306      1.00000
     91       0.4841      1.00000
     92       0.5285      1.00000
     93       0.5285      1.00000
     94       0.5462      1.00000
     95       0.5462      1.00000
     96       0.5490      1.00000
     97       0.7631      1.00000
     98       0.9489      1.00000
     99       0.9636      1.00000
    100       0.9636      1.00000
    101       1.0397      1.00000
    102       1.0397      1.00000
    103       1.1402      1.00000
    104       1.1402      1.00000
    105       1.1553      1.00000
    106       1.1553      1.00000
    107       1.4760      1.00000
    108       1.5119      1.00000
    109       1.7463      1.00000
    110       1.7463      1.00000
    111       1.8064      1.00000
    112       1.8155      1.00000
    113       1.8155      1.00000
    114       1.8390      1.00000
    115       1.8895      1.00000
    116       1.9811      1.00000
    117       1.9811      1.00000
    118       2.0169      1.00000
    119       2.0169      1.00000
    120       2.0902      1.00000
    121       2.2300      1.00000
    122       2.3683      1.00000
    123       2.3683      1.00000
    124       2.4244      1.00000
    125       2.4349      1.00000
    126       2.4349      1.00000
    127       2.5151      1.00000
    128       2.5349      1.00000
    129       2.5349      1.00000
    130       2.5765      1.00000
    131       2.5765      1.00000
    132       2.5925      1.00000
    133       2.6021      1.00000
    134       2.6021      1.00000
    135       2.6072      1.00000
    136       2.6072      1.00000
    137       2.6242      1.00000
    138       2.7194      1.00000
    139       2.8136      1.00000
    140       2.8270      1.00000
    141       2.8270      1.00000
    142       2.8562      1.00000
    143       2.8973      1.00000
    144       2.8973      1.00000
    145       2.9506      1.00000
    146       2.9506      1.00000
    147       3.0393      1.00000
    148       3.0467      1.00000
    149       3.0467      1.00000
    150       3.1349      1.00000
    151       3.1874      1.00000
    152       3.1874      1.00000
    153       3.3547      1.00000
    154       3.3831      1.00000
    155       3.3831      1.00000
    156       3.6848      1.00000
    157       3.7753      1.00000
    158       3.7978      1.00000
    159       3.7978      1.00000
    160       3.8191      1.00000
    161       3.8191      1.00000
    162       4.0717      1.00000
    163       4.0717      1.00000
    164       4.3206      1.00000
    165       4.5119      1.00000
    166       4.5426      1.00000
    167       4.5432      1.00000
    168       4.5432      1.00000
    169       4.8090      1.00000
    170       4.8618      1.00000
    171       4.8618      1.00000
    172       4.9644      1.00000
    173       4.9644      1.00000
    174       5.0051      1.00000
    175       5.0381      1.00000
    176       5.0381      1.00000
    177       5.1605      1.00000
    178       5.1672      1.00000
    179       5.1672      1.00000
    180       5.1895      1.00000
    181       5.2009      1.00000
    182       5.2009      1.00000
    183       5.2193      1.00000
    184       5.2193      1.00000
    185       5.3483      1.00000
    186       5.3483      1.00000
    187       5.3590      1.00000
    188       5.4497      1.00000
    189       5.4788      1.00000
    190       5.5082      1.00000
    191       5.5082      1.00000
    192       5.5942      1.00000
    193       5.6100      1.00000
    194       5.6100      1.00000
    195       5.6170      1.00000
    196       5.6170      1.00000
    197       5.6291      1.00000
    198       5.6294      1.00000
    199       5.6294      1.00000
    200       5.6393      1.00000
    201       5.6456      1.00000
    202       5.6456      1.00000
    203       5.6460      1.00000
    204       5.6754      1.00000
    205       5.7549      1.00000
    206       5.7549      1.00000
    207       5.7588      1.00000
    208       5.7967      1.00000
    209       5.7967      1.00000
    210       5.8814      1.00000
    211       5.9144      1.00000
    212       5.9144      1.00000
    213       5.9215      1.00000
    214       5.9248      1.00000
    215       5.9248      1.00000
    216       5.9617      1.00000
    217       5.9617      1.00000
    218       5.9705      1.00000
    219       5.9815      1.00000
    220       5.9815      1.00000
    221       5.9993      1.00000
    222       6.0044      1.00000
    223       6.0044      1.00000
    224       6.1080      1.00000
    225       7.0779      0.44181
    226       7.0779      0.22776
    227       7.1566      0.06112
    228       7.1566      0.01655
    229       7.1955     -0.00327
    230       7.2289     -0.00408
    231       7.3050     -0.02136
    232       7.4155     -0.02709
    233       7.4155     -0.02084
    234       7.4467     -0.00135
    235       7.4467     -0.00085
    236       7.4669     -0.00062
    237       7.4669      0.00000
    238       7.5471      0.00000
    239       7.5600      0.00000
    240       7.5943      0.00000
    241       7.5943      0.00000
    242       7.6629      0.00000
    243       7.6629      0.00000
    244       7.7004      0.00000
    245       7.8178      0.00000
    246       7.8396      0.00000
    247       7.8396      0.00000
    248       7.8960      0.00000
    249       8.1011      0.00000
    250       8.1011      0.00000
    251       8.1066      0.00000
    252       8.2320      0.00000
    253       8.2338      0.00000
    254       8.2338      0.00000
    255       8.2791      0.00000
    256       8.2791      0.00000
    257       8.7915      0.00000
    258       9.6100      0.00000
    259       9.6100      0.00000
    260       9.8408      0.00000
    261       9.9855      0.00000
    262      10.2229      0.00000
    263      10.2229      0.00000
    264      10.2538      0.00000
    265      10.2816      0.00000
    266      10.2816      0.00000
    267      10.4807      0.00000
    268      10.8431      0.00000
    269      10.8431      0.00000
    270      10.9527      0.00000
    271      10.9527      0.00000
    272      11.1600      0.00000
    273      11.1967      0.00000
    274      11.1967      0.00000
    275      11.6606      0.00000
    276      11.6606      0.00000
    277      11.6686      0.00000
    278      11.7098      0.00000
    279      11.7247      0.00000
    280      11.8964      0.00000
    281      12.0479      0.00000
    282      12.0479      0.00000
    283      12.0802      0.00000
    284      12.0802      0.00000
    285      12.3809      0.00000
    286      12.4425      0.00000
    287      12.6649      0.00000
    288      12.6649      0.00000
    289      12.8947      0.00000
    290      12.8947      0.00000
    291      13.2093      0.00000
    292      13.2093      0.00000
    293      13.4466      0.00000
    294      13.4552      0.00000
    295      13.4747      0.00000
    296      13.4747      0.00000
    297      13.4866      0.00000
    298      13.5414      0.00000
    299      13.5727      0.00000
    300      13.6538      0.00000
    301      13.6538      0.00000
    302      13.7374      0.00000
    303      13.7374      0.00000
    304      13.8283      0.00000
    305      13.8283      0.00000
    306      13.9413      0.00000
    307      14.0524      0.00000
    308      14.6207      0.00000
    309      14.6207      0.00000
    310      14.6432      0.00000
    311      14.6432      0.00000
    312      14.6556      0.00000
    313      14.7008      0.00000
    314      14.7008      0.00000
    315      14.7193      0.00000
    316      14.7193      0.00000
    317      14.7380      0.00000
    318      14.9009      0.00000
    319      15.0161      0.00000
    320      15.0161      0.00000
    321      15.0698      0.00000
    322      15.0698      0.00000
    323      15.1181      0.00000
    324      15.1935      0.00000
    325      15.2319      0.00000
    326      15.2319      0.00000
    327      15.3003      0.00000
    328      15.6323      0.00000
    329      15.6561      0.00000
    330      15.6561      0.00000
    331      15.6752      0.00000
    332      15.6752      0.00000
    333      15.7068      0.00000
    334      15.8661      0.00000
    335      16.0178      0.00000
    336      16.0186      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6731      1.00000
      2     -51.6727      1.00000
      3     -51.6727      1.00000
      4     -51.6719      1.00000
      5     -51.6719      1.00000
      6     -51.6715      1.00000
      7     -51.6291      1.00000
      8     -51.6289      1.00000
      9     -51.6284      1.00000
     10     -51.6284      1.00000
     11     -51.6278      1.00000
     12     -51.6278      1.00000
     13     -51.6269      1.00000
     14     -51.6268      1.00000
     15     -51.6268      1.00000
     16     -51.6265      1.00000
     17     -51.6253      1.00000
     18     -51.6253      1.00000
     19     -51.6253      1.00000
     20     -51.6240      1.00000
     21     -51.6233      1.00000
     22     -51.6233      1.00000
     23     -51.6231      1.00000
     24     -51.6231      1.00000
     25     -51.6156      1.00000
     26     -51.6156      1.00000
     27     -51.6156      1.00000
     28     -51.6156      1.00000
     29     -51.6145      1.00000
     30     -51.6145      1.00000
     31     -51.5746      1.00000
     32     -51.5745      1.00000
     33     -51.5742      1.00000
     34     -51.5742      1.00000
     35     -51.5741      1.00000
     36     -51.5741      1.00000
     37     -51.5460      1.00000
     38     -51.5460      1.00000
     39     -51.5460      1.00000
     40     -51.5360      1.00000
     41     -51.5360      1.00000
     42     -51.5360      1.00000
     43     -51.5026      1.00000
     44     -51.4906      1.00000
     45     -51.4906      1.00000
     46     -51.4521      1.00000
     47     -51.4521      1.00000
     48     -51.4521      1.00000
     49      -8.7467      1.00000
     50      -7.8742      1.00000
     51      -7.8742      1.00000
     52      -7.8647      1.00000
     53      -7.8507      1.00000
     54      -7.8507      1.00000
     55      -7.7812      1.00000
     56      -7.1488      1.00000
     57      -6.8980      1.00000
     58      -6.8980      1.00000
     59      -6.8961      1.00000
     60      -6.8961      1.00000
     61      -6.7756      1.00000
     62      -6.7400      1.00000
     63      -6.7400      1.00000
     64      -6.7298      1.00000
     65      -6.7298      1.00000
     66      -6.6957      1.00000
     67      -6.4950      1.00000
     68      -6.4544      1.00000
     69      -6.4544      1.00000
     70      -6.4416      1.00000
     71      -6.3420      1.00000
     72      -6.3420      1.00000
     73      -6.2587      1.00000
     74      -6.2068      1.00000
     75      -6.1330      1.00000
     76      -6.1330      1.00000
     77      -5.9613      1.00000
     78      -5.9613      1.00000
     79      -5.8809      1.00000
     80      -5.6729      1.00000
     81      -1.5352      1.00000
     82      -0.7107      1.00000
     83      -0.5168      1.00000
     84      -0.2137      1.00000
     85      -0.2137      1.00000
     86       0.0887      1.00000
     87       0.0887      1.00000
     88       0.1051      1.00000
     89       0.1051      1.00000
     90       0.1680      1.00000
     91       0.4923      1.00000
     92       0.4923      1.00000
     93       0.5255      1.00000
     94       0.6230      1.00000
     95       0.6230      1.00000
     96       0.9364      1.00000
     97       0.9364      1.00000
     98       0.9458      1.00000
     99       1.0550      1.00000
    100       1.0550      1.00000
    101       1.0820      1.00000
    102       1.1810      1.00000
    103       1.1810      1.00000
    104       1.1985      1.00000
    105       1.3843      1.00000
    106       1.6774      1.00000
    107       1.6774      1.00000
    108       1.8113      1.00000
    109       1.8171      1.00000
    110       1.8367      1.00000
    111       1.8367      1.00000
    112       1.9568      1.00000
    113       1.9568      1.00000
    114       1.9615      1.00000
    115       1.9615      1.00000
    116       1.9669      1.00000
    117       1.9939      1.00000
    118       1.9947      1.00000
    119       2.0153      1.00000
    120       2.0153      1.00000
    121       2.0470      1.00000
    122       2.0771      1.00000
    123       2.0771      1.00000
    124       2.1407      1.00000
    125       2.2057      1.00000
    126       2.2057      1.00000
    127       2.2840      1.00000
    128       2.3141      1.00000
    129       2.3141      1.00000
    130       2.3882      1.00000
    131       2.3882      1.00000
    132       2.4783      1.00000
    133       2.4783      1.00000
    134       2.5187      1.00000
    135       2.5187      1.00000
    136       2.9081      1.00000
    137       2.9081      1.00000
    138       2.9231      1.00000
    139       2.9237      1.00000
    140       2.9357      1.00000
    141       2.9742      1.00000
    142       2.9742      1.00000
    143       2.9859      1.00000
    144       3.0345      1.00000
    145       3.0345      1.00000
    146       3.0647      1.00000
    147       3.0647      1.00000
    148       3.0931      1.00000
    149       3.1722      1.00000
    150       3.1722      1.00000
    151       3.2079      1.00000
    152       3.2466      1.00000
    153       3.3522      1.00000
    154       3.3522      1.00000
    155       3.3552      1.00000
    156       3.3552      1.00000
    157       3.4088      1.00000
    158       3.6847      1.00000
    159       3.8930      1.00000
    160       3.9926      1.00000
    161       3.9926      1.00000
    162       4.0834      1.00000
    163       4.0834      1.00000
    164       4.1823      1.00000
    165       4.1823      1.00000
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    182       5.2947      1.00000
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    189       5.6112      1.00000
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    191       5.6351      1.00000
    192       5.6351      1.00000
    193       5.6391      1.00000
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    198       5.6787      1.00000
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    206       5.7639      1.00000
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    210       5.9191      1.00000
    211       5.9191      1.00000
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    224       6.3519      1.00000
    225       6.3848      1.11194
    226       6.5252      1.21714
    227       6.6103      1.14000
    228       6.6103      1.23679
    229       6.6252      0.85890
    230       6.6252      0.68019
    231       6.7651      0.31151
    232       6.7861      0.22068
    233       6.7861      0.18752
    234       6.9195      0.00615
    235       6.9205      0.00498
    236       6.9205      0.00412
    237       7.9821      0.00000
    238       7.9821      0.00000
    239       7.9833      0.00000
    240       7.9833      0.00000
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    264      10.9243      0.00000
    265      11.0022      0.00000
    266      11.0022      0.00000
    267      11.1906      0.00000
    268      11.1906      0.00000
    269      11.2533      0.00000
    270      11.3789      0.00000
    271      11.5492      0.00000
    272      11.5492      0.00000
    273      11.5657      0.00000
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    275      11.7374      0.00000
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    277      12.1010      0.00000
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    286      12.6468      0.00000
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    290      12.9440      0.00000
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    292      12.9900      0.00000
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    294      13.0669      0.00000
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    296      13.0719      0.00000
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    298      13.1615      0.00000
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    300      13.3515      0.00000
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    305      13.6525      0.00000
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    311      14.3748      0.00000
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    314      14.8132      0.00000
    315      14.8132      0.00000
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    320      14.9689      0.00000
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    323      15.2513      0.00000
    324      15.2901      0.00000
    325      15.3659      0.00000
    326      15.4339      0.00000
    327      15.4391      0.00000
    328      15.4391      0.00000
    329      15.4647      0.00000
    330      15.4647      0.00000
    331      15.5910      0.00000
    332      15.5910      0.00000
    333      15.5956      0.00000
    334      15.6165      0.00000
    335      15.6788      0.00000
    336      15.6820      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6731      1.00000
      2     -51.6727      1.00000
      3     -51.6727      1.00000
      4     -51.6719      1.00000
      5     -51.6719      1.00000
      6     -51.6715      1.00000
      7     -51.6288      1.00000
      8     -51.6287      1.00000
      9     -51.6284      1.00000
     10     -51.6282      1.00000
     11     -51.6280      1.00000
     12     -51.6277      1.00000
     13     -51.6276      1.00000
     14     -51.6269      1.00000
     15     -51.6269      1.00000
     16     -51.6268      1.00000
     17     -51.6254      1.00000
     18     -51.6250      1.00000
     19     -51.6243      1.00000
     20     -51.6240      1.00000
     21     -51.6237      1.00000
     22     -51.6232      1.00000
     23     -51.6232      1.00000
     24     -51.6231      1.00000
     25     -51.6156      1.00000
     26     -51.6156      1.00000
     27     -51.6156      1.00000
     28     -51.6156      1.00000
     29     -51.6145      1.00000
     30     -51.6145      1.00000
     31     -51.5746      1.00000
     32     -51.5746      1.00000
     33     -51.5742      1.00000
     34     -51.5742      1.00000
     35     -51.5741      1.00000
     36     -51.5741      1.00000
     37     -51.5460      1.00000
     38     -51.5460      1.00000
     39     -51.5460      1.00000
     40     -51.5360      1.00000
     41     -51.5360      1.00000
     42     -51.5360      1.00000
     43     -51.5026      1.00000
     44     -51.4906      1.00000
     45     -51.4906      1.00000
     46     -51.4521      1.00000
     47     -51.4521      1.00000
     48     -51.4521      1.00000
     49      -8.5216      1.00000
     50      -8.4707      1.00000
     51      -7.8366      1.00000
     52      -7.8242      1.00000
     53      -7.8131      1.00000
     54      -7.8007      1.00000
     55      -7.2902      1.00000
     56      -7.2670      1.00000
     57      -7.1385      1.00000
     58      -7.1340      1.00000
     59      -7.0109      1.00000
     60      -6.9165      1.00000
     61      -6.7132      1.00000
     62      -6.6645      1.00000
     63      -6.6546      1.00000
     64      -6.6230      1.00000
     65      -6.6134      1.00000
     66      -6.5878      1.00000
     67      -6.5648      1.00000
     68      -6.4032      1.00000
     69      -6.4028      1.00000
     70      -6.4012      1.00000
     71      -6.3442      1.00000
     72      -6.3001      1.00000
     73      -6.2983      1.00000
     74      -6.2209      1.00000
     75      -6.2004      1.00000
     76      -6.1052      1.00000
     77      -6.0778      1.00000
     78      -5.9822      1.00000
     79      -5.8222      1.00000
     80      -5.7269      1.00000
     81      -1.0304      1.00000
     82      -0.9208      1.00000
     83      -0.5551      1.00000
     84      -0.3321      1.00000
     85      -0.1356      1.00000
     86       0.0627      1.00000
     87       0.0630      1.00000
     88       0.1917      1.00000
     89       0.2077      1.00000
     90       0.2480      1.00000
     91       0.2686      1.00000
     92       0.3503      1.00000
     93       0.4318      1.00000
     94       0.4360      1.00000
     95       0.4907      1.00000
     96       0.6404      1.00000
     97       0.7733      1.00000
     98       0.9715      1.00000
     99       1.1046      1.00000
    100       1.1156      1.00000
    101       1.1207      1.00000
    102       1.1925      1.00000
    103       1.3289      1.00000
    104       1.3740      1.00000
    105       1.3982      1.00000
    106       1.4137      1.00000
    107       1.5122      1.00000
    108       1.5239      1.00000
    109       1.5293      1.00000
    110       1.6198      1.00000
    111       1.7780      1.00000
    112       1.8221      1.00000
    113       1.8235      1.00000
    114       1.8397      1.00000
    115       1.8617      1.00000
    116       1.8848      1.00000
    117       1.8908      1.00000
    118       1.9231      1.00000
    119       1.9369      1.00000
    120       2.1194      1.00000
    121       2.3154      1.00000
    122       2.3413      1.00000
    123       2.3449      1.00000
    124       2.3703      1.00000
    125       2.3857      1.00000
    126       2.4857      1.00000
    127       2.4903      1.00000
    128       2.5307      1.00000
    129       2.5478      1.00000
    130       2.5567      1.00000
    131       2.5844      1.00000
    132       2.6098      1.00000
    133       2.6257      1.00000
    134       2.6467      1.00000
    135       2.7071      1.00000
    136       2.7776      1.00000
    137       2.7897      1.00000
    138       2.8196      1.00000
    139       2.8242      1.00000
    140       2.8519      1.00000
    141       2.9533      1.00000
    142       2.9658      1.00000
    143       2.9847      1.00000
    144       3.0296      1.00000
    145       3.0624      1.00000
    146       3.1112      1.00000
    147       3.1593      1.00000
    148       3.2201      1.00000
    149       3.2358      1.00000
    150       3.3146      1.00000
    151       3.3269      1.00000
    152       3.3289      1.00000
    153       3.3777      1.00000
    154       3.4155      1.00000
    155       3.4441      1.00000
    156       3.4819      1.00000
    157       3.4996      1.00000
    158       3.6125      1.00000
    159       3.8825      1.00000
    160       3.8998      1.00000
    161       4.0039      1.00000
    162       4.0189      1.00000
    163       4.0343      1.00000
    164       4.0820      1.00000
    165       4.1428      1.00000
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    170       4.3217      1.00000
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    175       4.9084      1.00000
    176       4.9413      1.00000
    177       5.0996      1.00000
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    179       5.3028      1.00000
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    183       5.4018      1.00000
    184       5.4272      1.00000
    185       5.4363      1.00000
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    187       5.4747      1.00000
    188       5.4980      1.00000
    189       5.5382      1.00000
    190       5.5396      1.00000
    191       5.5856      1.00000
    192       5.6018      1.00000
    193       5.6081      1.00000
    194       5.6275      1.00000
    195       5.6354      1.00000
    196       5.6435      1.00000
    197       5.6608      1.00000
    198       5.6633      1.00000
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    200       5.6718      1.00000
    201       5.6767      1.00000
    202       5.6798      1.00000
    203       5.6845      1.00000
    204       5.7311      1.00000
    205       5.7604      1.00000
    206       5.7615      1.00000
    207       5.7649      1.00000
    208       5.7712      1.00000
    209       5.8137      1.00000
    210       5.8242      1.00000
    211       5.8985      1.00000
    212       5.9052      1.00000
    213       5.9498      1.00000
    214       5.9912      1.00000
    215       6.0047      1.00000
    216       6.0197      1.00000
    217       6.1269      1.00000
    218       6.1533      1.00000
    219       6.1991      1.00000
    220       6.2049      1.00000
    221       6.2454      1.00000
    222       6.3156      1.00000
    223       6.3242      1.00000
    224       6.3485      1.00000
    225       6.5447      1.12850
    226       6.7865      0.83580
    227       6.7974      0.77719
    228       6.9228      0.36701
    229       7.0931      0.05249
    230       7.1629      0.02159
    231       7.1761      0.00262
    232       7.2071     -0.00080
    233       7.2403     -0.00177
    234       7.3311     -0.00055
    235       7.3479     -0.00037
    236       7.3993     -0.00037
    237       7.4166      0.00000
    238       7.4967      0.00000
    239       7.5159      0.00000
    240       7.5679      0.00000
    241       7.5957      0.00000
    242       7.6075      0.00000
    243       7.6826      0.00000
    244       7.6841      0.00000
    245       7.8998      0.00000
    246       7.9096      0.00000
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    248       8.0064      0.00000
    249       8.0643      0.00000
    250       8.1228      0.00000
    251       8.1590      0.00000
    252       8.1708      0.00000
    253       8.1867      0.00000
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    255       8.3042      0.00000
    256       8.3121      0.00000
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    259      10.0240      0.00000
    260      10.0617      0.00000
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    264      10.4881      0.00000
    265      10.5457      0.00000
    266      10.7314      0.00000
    267      11.0956      0.00000
    268      11.1443      0.00000
    269      11.1975      0.00000
    270      11.4966      0.00000
    271      11.5056      0.00000
    272      11.6072      0.00000
    273      11.6233      0.00000
    274      11.7887      0.00000
    275      11.8128      0.00000
    276      11.8354      0.00000
    277      12.0656      0.00000
    278      12.0848      0.00000
    279      12.1784      0.00000
    280      12.2198      0.00000
    281      12.4296      0.00000
    282      12.5216      0.00000
    283      12.6863      0.00000
    284      12.6865      0.00000
    285      12.7501      0.00000
    286      12.8100      0.00000
    287      12.8136      0.00000
    288      12.8870      0.00000
    289      12.8940      0.00000
    290      12.9373      0.00000
    291      12.9459      0.00000
    292      13.0133      0.00000
    293      13.0603      0.00000
    294      13.1130      0.00000
    295      13.2361      0.00000
    296      13.2472      0.00000
    297      13.2564      0.00000
    298      13.2749      0.00000
    299      13.3659      0.00000
    300      13.3758      0.00000
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    302      13.4814      0.00000
    303      13.6634      0.00000
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    305      13.6974      0.00000
    306      13.7697      0.00000
    307      13.8777      0.00000
    308      13.8994      0.00000
    309      13.9174      0.00000
    310      13.9703      0.00000
    311      14.0238      0.00000
    312      14.1923      0.00000
    313      14.1982      0.00000
    314      14.2328      0.00000
    315      14.2543      0.00000
    316      14.2904      0.00000
    317      14.3633      0.00000
    318      14.4917      0.00000
    319      14.4987      0.00000
    320      14.5373      0.00000
    321      14.6871      0.00000
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    326      14.9885      0.00000
    327      15.1243      0.00000
    328      15.1251      0.00000
    329      15.1683      0.00000
    330      15.2097      0.00000
    331      15.2588      0.00000
    332      15.2988      0.00000
    333      15.4747      0.00000
    334      15.4819      0.00000
    335      15.4931      0.00000
    336      15.5009      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6731      1.00000
      2     -51.6727      1.00000
      3     -51.6727      1.00000
      4     -51.6719      1.00000
      5     -51.6719      1.00000
      6     -51.6715      1.00000
      7     -51.6288      1.00000
      8     -51.6287      1.00000
      9     -51.6284      1.00000
     10     -51.6282      1.00000
     11     -51.6280      1.00000
     12     -51.6277      1.00000
     13     -51.6276      1.00000
     14     -51.6270      1.00000
     15     -51.6269      1.00000
     16     -51.6268      1.00000
     17     -51.6254      1.00000
     18     -51.6250      1.00000
     19     -51.6243      1.00000
     20     -51.6240      1.00000
     21     -51.6237      1.00000
     22     -51.6232      1.00000
     23     -51.6232      1.00000
     24     -51.6232      1.00000
     25     -51.6156      1.00000
     26     -51.6156      1.00000
     27     -51.6156      1.00000
     28     -51.6156      1.00000
     29     -51.6145      1.00000
     30     -51.6145      1.00000
     31     -51.5746      1.00000
     32     -51.5746      1.00000
     33     -51.5742      1.00000
     34     -51.5742      1.00000
     35     -51.5741      1.00000
     36     -51.5741      1.00000
     37     -51.5460      1.00000
     38     -51.5460      1.00000
     39     -51.5460      1.00000
     40     -51.5360      1.00000
     41     -51.5360      1.00000
     42     -51.5360      1.00000
     43     -51.5026      1.00000
     44     -51.4906      1.00000
     45     -51.4906      1.00000
     46     -51.4521      1.00000
     47     -51.4521      1.00000
     48     -51.4521      1.00000
     49      -8.3261      1.00000
     50      -8.2959      1.00000
     51      -8.2594      1.00000
     52      -8.2401      1.00000
     53      -7.5169      1.00000
     54      -7.4974      1.00000
     55      -7.4715      1.00000
     56      -7.4217      1.00000
     57      -7.0974      1.00000
     58      -7.0678      1.00000
     59      -7.0228      1.00000
     60      -6.8871      1.00000
     61      -6.6224      1.00000
     62      -6.6065      1.00000
     63      -6.5825      1.00000
     64      -6.5764      1.00000
     65      -6.5572      1.00000
     66      -6.5556      1.00000
     67      -6.5315      1.00000
     68      -6.4898      1.00000
     69      -6.4384      1.00000
     70      -6.4030      1.00000
     71      -6.4014      1.00000
     72      -6.3400      1.00000
     73      -6.3357      1.00000
     74      -6.2126      1.00000
     75      -6.1702      1.00000
     76      -6.1160      1.00000
     77      -6.0749      1.00000
     78      -6.0481      1.00000
     79      -5.8018      1.00000
     80      -5.7569      1.00000
     81      -0.7745      1.00000
     82      -0.7110      1.00000
     83      -0.6562      1.00000
     84      -0.4523      1.00000
     85      -0.2819      1.00000
     86      -0.2746      1.00000
     87      -0.2014      1.00000
     88       0.1918      1.00000
     89       0.3322      1.00000
     90       0.3578      1.00000
     91       0.3784      1.00000
     92       0.5628      1.00000
     93       0.6542      1.00000
     94       0.6729      1.00000
     95       0.7335      1.00000
     96       0.7348      1.00000
     97       0.8363      1.00000
     98       0.9454      1.00000
     99       0.9570      1.00000
    100       0.9698      1.00000
    101       1.0754      1.00000
    102       1.1340      1.00000
    103       1.1471      1.00000
    104       1.1732      1.00000
    105       1.2009      1.00000
    106       1.2138      1.00000
    107       1.2377      1.00000
    108       1.2852      1.00000
    109       1.3209      1.00000
    110       1.3861      1.00000
    111       1.5166      1.00000
    112       1.6508      1.00000
    113       1.9113      1.00000
    114       1.9262      1.00000
    115       2.0015      1.00000
    116       2.0128      1.00000
    117       2.0480      1.00000
    118       2.0802      1.00000
    119       2.1233      1.00000
    120       2.2164      1.00000
    121       2.3074      1.00000
    122       2.3482      1.00000
    123       2.4078      1.00000
    124       2.4207      1.00000
    125       2.5297      1.00000
    126       2.5396      1.00000
    127       2.5950      1.00000
    128       2.5978      1.00000
    129       2.6126      1.00000
    130       2.6989      1.00000
    131       2.7179      1.00000
    132       2.7186      1.00000
    133       2.7296      1.00000
    134       2.7361      1.00000
    135       2.7418      1.00000
    136       2.7716      1.00000
    137       2.7720      1.00000
    138       2.7913      1.00000
    139       2.8080      1.00000
    140       2.8239      1.00000
    141       2.8732      1.00000
    142       2.8795      1.00000
    143       2.9138      1.00000
    144       2.9208      1.00000
    145       2.9238      1.00000
    146       3.0179      1.00000
    147       3.0362      1.00000
    148       3.0977      1.00000
    149       3.1778      1.00000
    150       3.2556      1.00000
    151       3.3128      1.00000
    152       3.3420      1.00000
    153       3.3480      1.00000
    154       3.3844      1.00000
    155       3.3954      1.00000
    156       3.5555      1.00000
    157       3.7498      1.00000
    158       3.8610      1.00000
    159       3.8682      1.00000
    160       3.9291      1.00000
    161       3.9725      1.00000
    162       4.0027      1.00000
    163       4.0724      1.00000
    164       4.0966      1.00000
    165       4.1380      1.00000
    166       4.2198      1.00000
    167       4.2261      1.00000
    168       4.2287      1.00000
    169       4.2807      1.00000
    170       4.3309      1.00000
    171       4.4143      1.00000
    172       4.4190      1.00000
    173       4.8257      1.00000
    174       4.9130      1.00000
    175       4.9646      1.00000
    176       4.9773      1.00000
    177       5.2210      1.00000
    178       5.2218      1.00000
    179       5.2255      1.00000
    180       5.2421      1.00000
    181       5.3043      1.00000
    182       5.3253      1.00000
    183       5.3921      1.00000
    184       5.4119      1.00000
    185       5.4137      1.00000
    186       5.4664      1.00000
    187       5.4706      1.00000
    188       5.4859      1.00000
    189       5.5913      1.00000
    190       5.5924      1.00000
    191       5.5937      1.00000
    192       5.5999      1.00000
    193       5.6280      1.00000
    194       5.6293      1.00000
    195       5.6493      1.00000
    196       5.6494      1.00000
    197       5.6524      1.00000
    198       5.6597      1.00000
    199       5.6637      1.00000
    200       5.6685      1.00000
    201       5.6767      1.00000
    202       5.6862      1.00000
    203       5.6996      1.00000
    204       5.7024      1.00000
    205       5.7285      1.00000
    206       5.7398      1.00000
    207       5.7410      1.00000
    208       5.7518      1.00000
    209       5.8181      1.00000
    210       5.8655      1.00000
    211       5.8823      1.00000
    212       5.9177      1.00000
    213       5.9299      1.00000
    214       5.9307      1.00000
    215       5.9484      1.00000
    216       5.9497      1.00000
    217       5.9673      1.00000
    218       5.9856      1.00000
    219       6.0113      1.00000
    220       6.0121      1.00000
    221       6.2155      1.00000
    222       6.2259      1.00000
    223       6.3208      1.00000
    224       6.3504      1.00000
    225       7.0209      0.62700
    226       7.1638      0.07991
    227       7.1876      0.02451
    228       7.2033     -0.06099
    229       7.2309     -0.01818
    230       7.2785     -0.01579
    231       7.3124     -0.01764
    232       7.3361     -0.01315
    233       7.3871     -0.01279
    234       7.3926     -0.00061
    235       7.4653     -0.00064
    236       7.4881     -0.00047
    237       7.5301      0.00000
    238       7.5907      0.00000
    239       7.6072      0.00000
    240       7.6114      0.00000
    241       7.6459      0.00000
    242       7.6649      0.00000
    243       7.6735      0.00000
    244       7.6948      0.00000
    245       7.7025      0.00000
    246       7.7213      0.00000
    247       7.7289      0.00000
    248       7.7690      0.00000
    249       7.7721      0.00000
    250       7.8348      0.00000
    251       7.8656      0.00000
    252       7.8849      0.00000
    253       8.0628      0.00000
    254       8.1610      0.00000
    255       8.1826      0.00000
    256       8.2016      0.00000
    257       9.4495      0.00000
    258       9.9976      0.00000
    259      10.0377      0.00000
    260      10.0996      0.00000
    261      10.3046      0.00000
    262      10.4090      0.00000
    263      10.4851      0.00000
    264      10.5099      0.00000
    265      10.6764      0.00000
    266      10.6965      0.00000
    267      10.7137      0.00000
    268      10.8727      0.00000
    269      10.9196      0.00000
    270      10.9297      0.00000
    271      11.1070      0.00000
    272      11.1560      0.00000
    273      11.3995      0.00000
    274      11.7177      0.00000
    275      11.7342      0.00000
    276      11.8153      0.00000
    277      11.8891      0.00000
    278      11.9848      0.00000
    279      12.0268      0.00000
    280      12.1852      0.00000
    281      12.2918      0.00000
    282      12.3036      0.00000
    283      12.5714      0.00000
    284      12.6103      0.00000
    285      12.7315      0.00000
    286      12.7673      0.00000
    287      12.8460      0.00000
    288      12.8727      0.00000
    289      12.8866      0.00000
    290      12.9667      0.00000
    291      12.9768      0.00000
    292      13.1325      0.00000
    293      13.2000      0.00000
    294      13.2614      0.00000
    295      13.2667      0.00000
    296      13.3282      0.00000
    297      13.3354      0.00000
    298      13.3711      0.00000
    299      13.3765      0.00000
    300      13.3830      0.00000
    301      13.4134      0.00000
    302      13.4893      0.00000
    303      13.5418      0.00000
    304      13.5493      0.00000
    305      13.7155      0.00000
    306      13.7248      0.00000
    307      13.7367      0.00000
    308      13.7506      0.00000
    309      13.7955      0.00000
    310      13.9553      0.00000
    311      14.0580      0.00000
    312      14.1307      0.00000
    313      14.1690      0.00000
    314      14.3303      0.00000
    315      14.4163      0.00000
    316      14.5014      0.00000
    317      14.5877      0.00000
    318      14.6438      0.00000
    319      14.7464      0.00000
    320      14.7710      0.00000
    321      14.9559      0.00000
    322      14.9606      0.00000
    323      15.0775      0.00000
    324      15.1370      0.00000
    325      15.1578      0.00000
    326      15.2084      0.00000
    327      15.3288      0.00000
    328      15.3626      0.00000
    329      15.3660      0.00000
    330      15.4214      0.00000
    331      15.4679      0.00000
    332      15.5142      0.00000
    333      15.5747      0.00000
    334      15.5811      0.00000
    335      15.7590      0.00000
    336      15.7720      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6731      1.00000
      2     -51.6727      1.00000
      3     -51.6727      1.00000
      4     -51.6719      1.00000
      5     -51.6719      1.00000
      6     -51.6715      1.00000
      7     -51.6291      1.00000
      8     -51.6288      1.00000
      9     -51.6284      1.00000
     10     -51.6284      1.00000
     11     -51.6278      1.00000
     12     -51.6278      1.00000
     13     -51.6269      1.00000
     14     -51.6268      1.00000
     15     -51.6268      1.00000
     16     -51.6266      1.00000
     17     -51.6253      1.00000
     18     -51.6253      1.00000
     19     -51.6253      1.00000
     20     -51.6240      1.00000
     21     -51.6233      1.00000
     22     -51.6233      1.00000
     23     -51.6232      1.00000
     24     -51.6232      1.00000
     25     -51.6156      1.00000
     26     -51.6156      1.00000
     27     -51.6156      1.00000
     28     -51.6156      1.00000
     29     -51.6145      1.00000
     30     -51.6145      1.00000
     31     -51.5747      1.00000
     32     -51.5746      1.00000
     33     -51.5742      1.00000
     34     -51.5742      1.00000
     35     -51.5741      1.00000
     36     -51.5741      1.00000
     37     -51.5460      1.00000
     38     -51.5460      1.00000
     39     -51.5460      1.00000
     40     -51.5360      1.00000
     41     -51.5360      1.00000
     42     -51.5360      1.00000
     43     -51.5026      1.00000
     44     -51.4907      1.00000
     45     -51.4907      1.00000
     46     -51.4521      1.00000
     47     -51.4521      1.00000
     48     -51.4521      1.00000
     49      -8.2272      1.00000
     50      -8.2142      1.00000
     51      -8.2142      1.00000
     52      -8.2130      1.00000
     53      -7.7818      1.00000
     54      -7.7818      1.00000
     55      -7.6752      1.00000
     56      -7.5292      1.00000
     57      -6.7872      1.00000
     58      -6.7872      1.00000
     59      -6.7659      1.00000
     60      -6.7595      1.00000
     61      -6.5780      1.00000
     62      -6.5780      1.00000
     63      -6.5595      1.00000
     64      -6.5570      1.00000
     65      -6.5570      1.00000
     66      -6.5484      1.00000
     67      -6.5484      1.00000
     68      -6.4896      1.00000
     69      -6.4896      1.00000
     70      -6.4236      1.00000
     71      -6.4224      1.00000
     72      -6.4224      1.00000
     73      -6.4011      1.00000
     74      -6.2449      1.00000
     75      -6.2449      1.00000
     76      -6.1115      1.00000
     77      -6.1115      1.00000
     78      -6.0962      1.00000
     79      -5.8324      1.00000
     80      -5.7738      1.00000
     81      -0.7093      1.00000
     82      -0.6170      1.00000
     83      -0.6170      1.00000
     84      -0.4689      1.00000
     85      -0.3796      1.00000
     86      -0.3796      1.00000
     87       0.0587      1.00000
     88       0.2291      1.00000
     89       0.3319      1.00000
     90       0.3319      1.00000
     91       0.4859      1.00000
     92       0.5293      1.00000
     93       0.5293      1.00000
     94       0.5493      1.00000
     95       0.5493      1.00000
     96       0.5507      1.00000
     97       0.7637      1.00000
     98       0.9496      1.00000
     99       0.9669      1.00000
    100       0.9669      1.00000
    101       1.0439      1.00000
    102       1.0439      1.00000
    103       1.1418      1.00000
    104       1.1418      1.00000
    105       1.1616      1.00000
    106       1.1616      1.00000
    107       1.4783      1.00000
    108       1.5131      1.00000
    109       1.7474      1.00000
    110       1.7474      1.00000
    111       1.8080      1.00000
    112       1.8304      1.00000
    113       1.8304      1.00000
    114       1.8395      1.00000
    115       1.9010      1.00000
    116       1.9832      1.00000
    117       1.9832      1.00000
    118       2.0176      1.00000
    119       2.0176      1.00000
    120       2.0919      1.00000
    121       2.2303      1.00000
    122       2.3813      1.00000
    123       2.3813      1.00000
    124       2.4259      1.00000
    125       2.4378      1.00000
    126       2.4378      1.00000
    127       2.5156      1.00000
    128       2.5520      1.00000
    129       2.5520      1.00000
    130       2.5756      1.00000
    131       2.5756      1.00000
    132       2.5939      1.00000
    133       2.6079      1.00000
    134       2.6079      1.00000
    135       2.6256      1.00000
    136       2.6301      1.00000
    137       2.6301      1.00000
    138       2.7351      1.00000
    139       2.8262      1.00000
    140       2.8382      1.00000
    141       2.8382      1.00000
    142       2.8565      1.00000
    143       2.9099      1.00000
    144       2.9099      1.00000
    145       2.9510      1.00000
    146       2.9510      1.00000
    147       3.0403      1.00000
    148       3.0468      1.00000
    149       3.0468      1.00000
    150       3.1350      1.00000
    151       3.1984      1.00000
    152       3.1984      1.00000
    153       3.3563      1.00000
    154       3.3836      1.00000
    155       3.3836      1.00000
    156       3.6842      1.00000
    157       3.7788      1.00000
    158       3.8122      1.00000
    159       3.8122      1.00000
    160       3.8185      1.00000
    161       3.8185      1.00000
    162       4.0756      1.00000
    163       4.0756      1.00000
    164       4.3310      1.00000
    165       4.5126      1.00000
    166       4.5430      1.00000
    167       4.5430      1.00000
    168       4.5440      1.00000
    169       4.8096      1.00000
    170       4.8630      1.00000
    171       4.8630      1.00000
    172       4.9810      1.00000
    173       4.9810      1.00000
    174       5.0053      1.00000
    175       5.0384      1.00000
    176       5.0384      1.00000
    177       5.1787      1.00000
    178       5.1965      1.00000
    179       5.1965      1.00000
    180       5.2088      1.00000
    181       5.2088      1.00000
    182       5.2103      1.00000
    183       5.2185      1.00000
    184       5.2185      1.00000
    185       5.3475      1.00000
    186       5.3475      1.00000
    187       5.4189      1.00000
    188       5.4482      1.00000
    189       5.4979      1.00000
    190       5.5139      1.00000
    191       5.5139      1.00000
    192       5.5939      1.00000
    193       5.6086      1.00000
    194       5.6086      1.00000
    195       5.6354      1.00000
    196       5.6354      1.00000
    197       5.6377      1.00000
    198       5.6402      1.00000
    199       5.6402      1.00000
    200       5.6489      1.00000
    201       5.6629      1.00000
    202       5.6742      1.00000
    203       5.6742      1.00000
    204       5.6750      1.00000
    205       5.7645      1.00000
    206       5.7820      1.00000
    207       5.7820      1.00000
    208       5.7946      1.00000
    209       5.7946      1.00000
    210       5.8800      1.00000
    211       5.9206      1.00000
    212       5.9240      1.00000
    213       5.9240      1.00000
    214       5.9363      1.00000
    215       5.9363      1.00000
    216       5.9710      1.00000
    217       5.9852      1.00000
    218       5.9852      1.00000
    219       5.9939      1.00000
    220       5.9939      1.00000
    221       6.0034      1.00000
    222       6.0034      1.00000
    223       6.0237      1.00000
    224       6.1077      1.00000
    225       7.1336      0.29601
    226       7.1336      0.09751
    227       7.1835      0.00698
    228       7.1835     -0.01894
    229       7.1940     -0.00063
    230       7.2479     -0.00770
    231       7.3333     -0.02223
    232       7.4160     -0.02192
    233       7.4160     -0.01657
    234       7.4762     -0.00115
    235       7.4762     -0.00080
    236       7.5277     -0.00070
    237       7.5277      0.00000
    238       7.5492      0.00000
    239       7.5683      0.00000
    240       7.5937      0.00000
    241       7.5937      0.00000
    242       7.6628      0.00000
    243       7.6628      0.00000
    244       7.6999      0.00000
    245       7.8373      0.00000
    246       7.8613      0.00000
    247       7.8613      0.00000
    248       7.8966      0.00000
    249       8.1136      0.00000
    250       8.1309      0.00000
    251       8.1309      0.00000
    252       8.2334      0.00000
    253       8.2334      0.00000
    254       8.2423      0.00000
    255       8.2839      0.00000
    256       8.2839      0.00000
    257       8.7958      0.00000
    258       9.6120      0.00000
    259       9.6120      0.00000
    260       9.8644      0.00000
    261       9.9981      0.00000
    262      10.2247      0.00000
    263      10.2247      0.00000
    264      10.2532      0.00000
    265      10.3061      0.00000
    266      10.3061      0.00000
    267      10.4921      0.00000
    268      10.8452      0.00000
    269      10.8452      0.00000
    270      10.9604      0.00000
    271      10.9604      0.00000
    272      11.1642      0.00000
    273      11.2074      0.00000
    274      11.2074      0.00000
    275      11.6640      0.00000
    276      11.6640      0.00000
    277      11.6787      0.00000
    278      11.7120      0.00000
    279      11.7258      0.00000
    280      11.9031      0.00000
    281      12.0505      0.00000
    282      12.0505      0.00000
    283      12.0817      0.00000
    284      12.0817      0.00000
    285      12.3823      0.00000
    286      12.4439      0.00000
    287      12.6716      0.00000
    288      12.6716      0.00000
    289      12.8975      0.00000
    290      12.8975      0.00000
    291      13.2179      0.00000
    292      13.2179      0.00000
    293      13.4472      0.00000
    294      13.4625      0.00000
    295      13.4755      0.00000
    296      13.4755      0.00000
    297      13.4913      0.00000
    298      13.5453      0.00000
    299      13.5756      0.00000
    300      13.6557      0.00000
    301      13.6557      0.00000
    302      13.7407      0.00000
    303      13.7407      0.00000
    304      13.8347      0.00000
    305      13.8347      0.00000
    306      13.9424      0.00000
    307      14.0553      0.00000
    308      14.6266      0.00000
    309      14.6266      0.00000
    310      14.6451      0.00000
    311      14.6451      0.00000
    312      14.6574      0.00000
    313      14.7048      0.00000
    314      14.7048      0.00000
    315      14.7217      0.00000
    316      14.7217      0.00000
    317      14.7425      0.00000
    318      14.9070      0.00000
    319      15.0191      0.00000
    320      15.0191      0.00000
    321      15.0748      0.00000
    322      15.0748      0.00000
    323      15.1230      0.00000
    324      15.1961      0.00000
    325      15.2330      0.00000
    326      15.2330      0.00000
    327      15.3008      0.00000
    328      15.6349      0.00000
    329      15.6658      0.00000
    330      15.6658      0.00000
    331      15.6794      0.00000
    332      15.6794      0.00000
    333      15.7095      0.00000
    334      15.8753      0.00000
    335      16.0181      0.00000
    336      16.0227      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.502  14.494   0.000   0.000  -0.000   0.000   0.000  -0.000
 14.494  24.707   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   1.983   0.000   0.000   5.731   0.000   0.000
  0.000   0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
  0.000   0.000   5.731   0.000   0.000  16.469   0.000   0.000
  0.000   0.000   0.000   5.731   0.000   0.000  16.469   0.000
 -0.000  -0.000   0.000   0.000   5.731   0.000   0.000  16.469
 pseudopotential strength for first ion, spin component:           2
  8.502  14.493   0.000   0.000  -0.000   0.000   0.000  -0.000
 14.493  24.707   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   1.983   0.000   0.000   5.731   0.000   0.000
  0.000   0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
  0.000   0.000   5.731   0.000   0.000  16.468   0.000   0.000
  0.000   0.000   0.000   5.731   0.000   0.000  16.468   0.000
 -0.000  -0.000   0.000   0.000   5.731   0.000   0.000  16.468
 total augmentation occupancy for first ion, spin component:           1
  3.688  -1.027  -0.004  -0.004  -0.005   0.001   0.001   0.001
 -1.027   0.341   0.001   0.001   0.003  -0.000  -0.000  -0.000
 -0.004   0.001   1.219  -0.003  -0.007  -0.087   0.000   0.000
 -0.004   0.001  -0.003   1.219  -0.007   0.000  -0.087   0.000
 -0.005   0.003  -0.007  -0.007   1.220   0.000   0.000  -0.087
  0.001  -0.000  -0.087   0.000   0.000   0.007  -0.000  -0.000
  0.001  -0.000   0.000  -0.087   0.000  -0.000   0.007  -0.000
  0.001  -0.000   0.000   0.000  -0.087  -0.000  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.005  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000
 -0.002   0.001  -0.001  -0.001   0.000  -0.000  -0.000  -0.000
 -0.001  -0.001   0.003   0.002  -0.001  -0.000  -0.000   0.000
 -0.001  -0.001   0.002   0.003  -0.001  -0.000  -0.000   0.000
  0.001   0.000  -0.001  -0.001   0.001   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.387   0.360   0.000   0.747
    2        0.387   0.360   0.000   0.747
    3        0.387   0.360   0.000   0.747
    4        0.387   0.361   0.000   0.748
    5        0.387   0.361   0.000   0.748
    6        0.387   0.360   0.000   0.747
    7        0.425   0.234   0.000   0.660
    8        0.418   6.522   7.365  14.304
    9        0.414   6.514   7.392  14.320
   10        0.414   6.514   7.372  14.301
   11        0.410   6.506   7.426  14.342
   12        0.410   6.491   7.525  14.426
   13        0.414   6.514   7.372  14.301
   14        0.418   6.521   7.414  14.352
   15        0.414   6.513   7.466  14.393
   16        0.414   6.514   7.392  14.320
   17        0.417   6.521   7.435  14.373
   18        0.418   6.522   7.365  14.304
   19        0.408   6.497   7.402  14.307
   20        0.418   6.521   7.414  14.352
   21        0.417   6.521   7.435  14.373
   22        0.414   6.513   7.466  14.393
   23        0.407   6.505   7.351  14.263
   24        1.343   2.330   0.000   3.673
   25        1.329   2.382   0.000   3.711
   26        1.359   2.287   0.000   3.646
   27        1.328   2.377   0.000   3.705
   28        1.346   2.329   0.000   3.675
   29        1.329   2.380   0.000   3.709
   30        1.339   2.347   0.000   3.686
   31        1.359   2.287   0.000   3.646
   32        1.327   2.387   0.000   3.714
   33        1.327   2.385   0.000   3.712
   34        1.327   2.384   0.000   3.711
   35        1.328   2.388   0.000   3.716
   36        1.328   2.377   0.000   3.705
   37        1.343   2.330   0.000   3.673
   38        1.328   2.388   0.000   3.717
   39        1.327   2.384   0.000   3.711
   40        1.329   2.380   0.000   3.709
   41        1.327   2.387   0.000   3.713
   42        1.328   2.386   0.000   3.714
   43        1.346   2.329   0.000   3.675
   44        1.328   2.388   0.000   3.716
   45        1.327   2.387   0.000   3.714
   46        1.328   2.388   0.000   3.716
   47        1.328   2.386   0.000   3.714
   48        1.328   2.389   0.000   3.717
   49        1.327   2.387   0.000   3.713
   50        1.329   2.382   0.000   3.711
   51        1.327   2.385   0.000   3.712
   52        1.339   2.347   0.000   3.686
   53        1.328   2.388   0.000   3.717
   54        1.328   2.389   0.000   3.717
   55        1.328   2.388   0.000   3.716
--------------------------------------------------
tot         52.010 182.434 118.591 353.035
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.000   0.001
    2        0.001   0.001   0.000   0.001
    3        0.000   0.001   0.000   0.001
    4        0.001   0.001   0.000   0.002
    5        0.001   0.001   0.000   0.002
    6        0.000   0.001   0.000   0.001
    7        0.001  -0.000   0.000   0.000
    8       -0.000   0.000  -0.002  -0.002
    9       -0.000  -0.000  -0.006  -0.006
   10       -0.000  -0.000   0.004   0.004
   11        0.000   0.001   0.153   0.154
   12        0.000   0.000   0.057   0.058
   13       -0.000  -0.000   0.004   0.004
   14       -0.000  -0.000  -0.004  -0.005
   15       -0.000   0.000   0.001   0.001
   16       -0.000  -0.000  -0.006  -0.006
   17       -0.000  -0.000  -0.003  -0.003
   18       -0.000   0.000  -0.002  -0.002
   19        0.000   0.001   0.037   0.039
   20       -0.000  -0.000  -0.004  -0.005
   21       -0.000  -0.000  -0.003  -0.003
   22       -0.000   0.000   0.001   0.001
   23        0.000   0.001   0.055   0.056
   24        0.000   0.000   0.000   0.000
   25        0.001   0.000   0.000   0.001
   26        0.000  -0.000   0.000   0.000
   27        0.001  -0.002   0.000  -0.001
   28        0.000   0.000   0.000   0.000
   29        0.001  -0.000   0.000   0.001
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000   0.000   0.000
   32        0.001  -0.001   0.000   0.000
   33        0.000  -0.001   0.000  -0.001
   34        0.000  -0.001   0.000  -0.001
   35       -0.000   0.000   0.000   0.000
   36        0.001  -0.002   0.000  -0.001
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000  -0.000
   39        0.000  -0.001   0.000  -0.001
   40        0.001  -0.000   0.000   0.001
   41       -0.000   0.000   0.000   0.000
   42        0.001  -0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000   0.000   0.000
   45        0.001  -0.001   0.000   0.000
   46        0.001  -0.000   0.000   0.000
   47        0.001  -0.000   0.000   0.000
   48        0.001  -0.000   0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50        0.001   0.000   0.000   0.001
   51        0.000  -0.001   0.000  -0.001
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000  -0.000
   54        0.001  -0.000   0.000   0.000
   55        0.001  -0.000   0.000   0.000
--------------------------------------------------
tot          0.016  -0.003   0.282   0.294
 
    CHARGE:  cpu time    0.5095: real time    0.5132
    FORLOC:  cpu time    0.0126: real time    0.0127
    FORNL :  cpu time    2.0955: real time    2.1073
    STRESS:  cpu time    6.1555: real time    6.1924
    FORCOR:  cpu time    0.0873: real time    0.0878
    FORHAR:  cpu time    0.0209: real time    0.0211
    MIXING:  cpu time    0.0057: real time    0.0057
    OFIELD:  cpu time    0.0003: real time    0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1269.90712  1269.90712  1269.90712
  Ewald   -9898.68694 -9898.68694 -9898.68694   138.45484  -138.45484   138.45484
  Hartree  7579.59720  7579.59720  7579.59720    85.29738   -85.29738    85.29738
  E(xc)   -2319.39697 -2319.39697 -2319.39697     0.09070    -0.09070     0.09070
  Local   -5059.86685 -5059.86685 -5059.86685  -220.79295   220.79295  -220.79295
  n-local  1919.29856  1923.61078  1928.26628    -0.01757     0.21978    -0.17445
  augment  1768.96999  1768.96999  1768.96999    -0.28779     0.28779    -0.28779
  Kinetic  4715.92241  4735.61006  4744.19547    -3.00919     3.72287    -3.04825
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.84194    -3.84194    -3.84194    -0.63519     0.63519    -0.63519
  in kB      -6.95148    -6.95148    -6.95148    -1.14929     1.14929    -1.14929
  external pressure =       -6.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      885.49
      direct lattice vectors                 reciprocal lattice vectors
     9.602725095  0.000000000  0.000000000     0.104137106  0.000000000  0.000000000
     0.000000000  9.602725095  0.000000000     0.000000000  0.104137106  0.000000000
     0.000000000  0.000000000  9.602725095     0.000000000  0.000000000  0.104137106

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.232E+01 -.169E+01 -.169E+01   0.232E+01 0.165E+01 0.165E+01   0.427E-01 0.737E-01 0.737E-01   0.398E-04 0.409E-04 0.409E-04
   0.232E+01 0.169E+01 0.169E+01   -.232E+01 -.165E+01 -.165E+01   -.427E-01 -.737E-01 -.737E-01   -.398E-04 -.409E-04 -.409E-04
   0.169E+01 -.169E+01 0.232E+01   -.165E+01 0.165E+01 -.232E+01   -.737E-01 0.737E-01 -.427E-01   -.409E-04 0.409E-04 -.398E-04
   0.169E+01 0.232E+01 -.169E+01   -.165E+01 -.232E+01 0.165E+01   -.737E-01 -.427E-01 0.737E-01   -.409E-04 -.398E-04 0.409E-04
   -.169E+01 -.232E+01 0.169E+01   0.165E+01 0.232E+01 -.165E+01   0.737E-01 0.427E-01 -.737E-01   0.409E-04 0.398E-04 -.409E-04
   -.169E+01 0.169E+01 -.232E+01   0.165E+01 -.165E+01 0.232E+01   0.737E-01 -.737E-01 0.427E-01   0.409E-04 -.409E-04 0.398E-04
   -.165E-12 0.842E-12 -.106E-11   -.264E-13 -.366E-14 -.355E-14   -.208E-25 -.316E-25 0.227E-25   -.173E-13 -.262E-13 -.610E-14
   -.177E-08 0.503E+00 -.503E+00   -.122E-12 0.951E+00 -.951E+00   0.527E-18 -.151E+01 0.151E+01   -.446E-12 0.276E-03 -.276E-03
   -.813E+01 0.157E+02 0.813E+01   0.809E+01 -.185E+02 -.809E+01   -.198E+00 0.246E+01 0.198E+00   0.361E-03 0.149E-03 -.361E-03
   0.813E+01 -.813E+01 -.157E+02   -.809E+01 0.809E+01 0.185E+02   0.198E+00 -.198E+00 -.246E+01   -.361E-03 0.361E-03 -.149E-03
   -.805E-11 0.416E-10 0.821E-11   0.302E-13 -.324E-13 0.675E-13   0.159E-23 0.559E-23 0.383E-24   -.641E-13 0.242E-12 0.175E-12
   0.297E-11 -.582E-12 0.196E-10   0.933E-14 0.642E-13 0.426E-13   -.128E-23 -.628E-23 -.797E-24   0.624E-13 0.257E-12 0.847E-13
   -.813E+01 0.813E+01 0.157E+02   0.809E+01 -.809E+01 -.185E+02   -.198E+00 0.198E+00 0.246E+01   0.361E-03 -.361E-03 0.149E-03
   -.503E+00 0.177E-08 -.503E+00   -.951E+00 -.189E-13 -.951E+00   0.151E+01 0.180E-18 0.151E+01   -.276E-03 0.393E-12 -.276E-03
   -.157E+02 0.813E+01 0.813E+01   0.185E+02 -.809E+01 -.809E+01   -.246E+01 0.198E+00 0.198E+00   -.149E-03 -.361E-03 -.361E-03
   0.813E+01 -.157E+02 -.813E+01   -.809E+01 0.185E+02 0.809E+01   0.198E+00 -.246E+01 -.198E+00   -.361E-03 -.149E-03 0.361E-03
   -.503E+00 -.503E+00 -.721E-11   -.951E+00 -.951E+00 -.924E-13   0.151E+01 0.151E+01 -.154E-17   -.276E-03 -.276E-03 0.483E-12
   0.177E-08 -.503E+00 0.503E+00   -.148E-12 -.951E+00 0.951E+00   0.194E-18 0.151E+01 -.151E+01   -.354E-12 -.276E-03 0.276E-03
   0.302E-11 0.314E-11 0.174E-10   -.431E-13 0.839E-13 0.302E-13   -.158E-24 0.376E-24 -.269E-23   -.207E-13 0.407E-12 0.397E-12
   0.503E+00 -.176E-08 0.503E+00   0.951E+00 0.320E-13 0.951E+00   -.151E+01 -.218E-18 -.151E+01   0.276E-03 0.385E-12 0.276E-03
   0.503E+00 0.503E+00 0.363E-11   0.951E+00 0.951E+00 -.163E-12   -.151E+01 -.151E+01 0.143E-17   0.276E-03 0.276E-03 0.543E-12
   0.157E+02 -.813E+01 -.813E+01   -.185E+02 0.809E+01 0.809E+01   0.246E+01 -.198E+00 -.198E+00   0.149E-03 0.361E-03 0.361E-03
   0.669E-11 0.298E-10 0.340E-10   0.167E-12 -.107E-13 -.568E-13   -.591E-24 0.426E-23 -.182E-23   -.789E-13 0.219E-12 0.373E-12
   -.206E+03 -.185E+03 0.206E+03   0.208E+03 0.187E+03 -.208E+03   -.245E+01 -.336E+00 0.245E+01   -.859E-04 0.120E-03 0.859E-04
   0.186E+03 -.186E+03 0.190E+03   -.186E+03 0.186E+03 -.189E+03   0.116E+00 -.116E+00 -.185E+00   -.678E-05 0.678E-05 -.323E-03
   0.207E+03 -.207E+03 -.207E+03   -.210E+03 0.210E+03 0.210E+03   0.348E+01 -.348E+01 -.348E+01   -.110E-03 0.110E-03 0.110E-03
   -.190E+03 -.186E+03 -.186E+03   0.189E+03 0.186E+03 0.186E+03   0.185E+00 -.116E+00 -.116E+00   0.323E-03 0.678E-05 0.678E-05
   -.206E+03 0.206E+03 -.185E+03   0.208E+03 -.208E+03 0.187E+03   -.245E+01 0.245E+01 -.336E+00   -.859E-04 0.859E-04 0.120E-03
   0.186E+03 0.190E+03 -.186E+03   -.186E+03 -.189E+03 0.186E+03   0.116E+00 -.185E+00 -.116E+00   -.678E-05 -.323E-03 0.678E-05
   0.185E+03 0.206E+03 0.206E+03   -.187E+03 -.208E+03 -.208E+03   0.336E+00 0.245E+01 0.245E+01   -.120E-03 0.859E-04 0.859E-04
   -.207E+03 0.207E+03 0.207E+03   0.210E+03 -.210E+03 -.210E+03   -.348E+01 0.348E+01 0.348E+01   0.110E-03 -.110E-03 -.110E-03
   -.186E+03 -.184E+03 0.193E+03   0.186E+03 0.184E+03 -.193E+03   0.108E-01 0.274E-01 -.198E+00   0.490E-04 -.712E-04 0.876E-04
   -.184E+03 -.193E+03 -.186E+03   0.184E+03 0.193E+03 0.186E+03   0.274E-01 0.198E+00 0.108E-01   -.712E-04 -.876E-04 0.490E-04
   -.186E+03 0.193E+03 -.184E+03   0.186E+03 -.193E+03 0.184E+03   0.108E-01 -.198E+00 0.274E-01   0.490E-04 0.876E-04 -.712E-04
   -.187E+03 0.192E+03 0.187E+03   0.187E+03 -.191E+03 -.187E+03   -.130E+00 -.659E+00 0.130E+00   -.151E-03 -.127E-03 0.151E-03
   0.190E+03 0.186E+03 0.186E+03   -.189E+03 -.186E+03 -.186E+03   -.185E+00 0.116E+00 0.116E+00   -.323E-03 -.678E-05 -.678E-05
   0.206E+03 0.185E+03 -.206E+03   -.208E+03 -.187E+03 0.208E+03   0.245E+01 0.336E+00 -.245E+01   0.859E-04 -.120E-03 -.859E-04
   0.192E+03 -.187E+03 -.187E+03   -.191E+03 0.187E+03 0.187E+03   -.659E+00 -.130E+00 -.130E+00   -.127E-03 -.151E-03 -.151E-03
   0.186E+03 -.193E+03 0.184E+03   -.186E+03 0.193E+03 -.184E+03   -.108E-01 0.198E+00 -.274E-01   -.490E-04 -.876E-04 0.712E-04
   -.186E+03 -.190E+03 0.186E+03   0.186E+03 0.189E+03 -.186E+03   -.116E+00 0.185E+00 0.116E+00   0.678E-05 0.323E-03 -.678E-05
   -.187E+03 0.187E+03 0.192E+03   0.187E+03 -.187E+03 -.191E+03   -.130E+00 0.130E+00 -.659E+00   -.151E-03 0.151E-03 -.127E-03
   0.184E+03 0.186E+03 0.193E+03   -.184E+03 -.186E+03 -.193E+03   -.274E-01 -.108E-01 -.198E+00   0.712E-04 -.490E-04 0.876E-04
   0.206E+03 -.206E+03 0.185E+03   -.208E+03 0.208E+03 -.187E+03   0.245E+01 -.245E+01 0.336E+00   0.859E-04 -.859E-04 -.120E-03
   0.187E+03 -.192E+03 -.187E+03   -.187E+03 0.191E+03 0.187E+03   0.130E+00 0.659E+00 -.130E+00   0.151E-03 0.127E-03 -.151E-03
   0.186E+03 0.184E+03 -.193E+03   -.186E+03 -.184E+03 0.193E+03   -.108E-01 -.274E-01 0.198E+00   -.490E-04 0.712E-04 -.876E-04
   -.193E+03 0.186E+03 -.184E+03   0.193E+03 -.186E+03 0.184E+03   0.198E+00 -.108E-01 0.274E-01   -.876E-04 -.490E-04 -.712E-04
   -.184E+03 -.186E+03 -.193E+03   0.184E+03 0.186E+03 0.193E+03   0.274E-01 0.108E-01 0.198E+00   -.712E-04 0.490E-04 -.876E-04
   -.193E+03 -.184E+03 0.186E+03   0.193E+03 0.184E+03 -.186E+03   0.198E+00 0.274E-01 -.108E-01   -.876E-04 -.712E-04 -.490E-04
   0.187E+03 -.187E+03 -.192E+03   -.187E+03 0.187E+03 0.191E+03   0.130E+00 -.130E+00 0.659E+00   0.151E-03 -.151E-03 0.127E-03
   -.186E+03 0.186E+03 -.190E+03   0.186E+03 -.186E+03 0.189E+03   -.116E+00 0.116E+00 0.185E+00   0.678E-05 -.678E-05 0.323E-03
   0.184E+03 0.193E+03 0.186E+03   -.184E+03 -.193E+03 -.186E+03   -.274E-01 -.198E+00 -.108E-01   0.712E-04 0.876E-04 -.490E-04
   -.185E+03 -.206E+03 -.206E+03   0.187E+03 0.208E+03 0.208E+03   -.336E+00 -.245E+01 -.245E+01   0.120E-03 -.859E-04 -.859E-04
   -.192E+03 0.187E+03 0.187E+03   0.191E+03 -.187E+03 -.187E+03   0.659E+00 0.130E+00 0.130E+00   0.127E-03 0.151E-03 0.151E-03
   0.193E+03 0.184E+03 -.186E+03   -.193E+03 -.184E+03 0.186E+03   -.198E+00 -.274E-01 0.108E-01   0.876E-04 0.712E-04 0.490E-04
   0.193E+03 -.186E+03 0.184E+03   -.193E+03 0.186E+03 -.184E+03   -.198E+00 0.108E-01 -.274E-01   0.876E-04 0.490E-04 0.712E-04
 -----------------------------------------------------------------------------------------------
   0.454E-10 0.977E-10 0.111E-09   0.398E-12 0.853E-13 -.568E-13   -.916E-15 -.758E-15 -.305E-15   -.739E-12 0.282E-11 0.326E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.048174      0.033251      0.033251
      2.40068      7.20204      7.20204        -0.048174     -0.033251     -0.033251
      4.80136      0.00000      4.80136        -0.033251      0.033251     -0.048174
      4.80136      4.80136      0.00000        -0.033251     -0.048174      0.033251
      7.20204      2.40068      7.20204         0.033251      0.048174     -0.033251
      7.20204      7.20204      2.40068         0.033251     -0.033251      0.048174
      1.20034      3.60102      3.60102         0.000000      0.000000     -0.000000
      1.20034      1.20034      6.00170         0.000000     -0.053742      0.053742
      8.40238      8.40238      6.00170        -0.238480     -0.347317      0.238480
      3.60102      1.20034      8.40238         0.238480     -0.238480      0.347317
      6.00170      8.40238      8.40238         0.000000      0.000000     -0.000000
      1.20034      3.60102      8.40238         0.000000      0.000000     -0.000000
      8.40238      6.00170      8.40238        -0.238480      0.238480     -0.347317
      3.60102      3.60102      6.00170         0.053742      0.000000      0.053742
      6.00170      6.00170      6.00170         0.347317      0.238480      0.238480
      3.60102      8.40238      1.20034         0.238480      0.347317     -0.238480
      3.60102      6.00170      3.60102         0.053742      0.053742     -0.000000
      1.20034      6.00170      1.20034         0.000000      0.053742     -0.053742
      1.20034      8.40238      3.60102         0.000000      0.000000     -0.000000
      8.40238      3.60102      1.20034        -0.053742      0.000000     -0.053742
      8.40238      1.20034      3.60102        -0.053742     -0.053742     -0.000000
      6.00170      1.20034      1.20034        -0.347317     -0.238480     -0.238480
      6.00170      3.60102      3.60102         0.000000      0.000000     -0.000000
      1.07065      1.07065      3.73071        -0.243814      0.824559      0.243814
      6.13139      8.27270      6.13139         0.083275     -0.083275      0.009740
      3.73071      1.07065      1.07065         0.193877     -0.193877     -0.193877
      8.27270      8.27270      8.27270        -0.009740     -0.083275     -0.083275
      1.07065      3.73071      1.07065        -0.243814      0.243814      0.824559
      6.13139      6.13139      8.27270         0.083275      0.009740     -0.083275
      3.73071      3.73071      3.73071        -0.824559      0.243814      0.243814
      8.27270      6.13139      6.13139        -0.193877      0.193877      0.193877
      1.07065      5.87201      8.53207        -0.054411     -0.069336     -0.026962
      3.47133      8.27270      3.47133        -0.069336      0.026962     -0.054411
      1.07065      8.53207      5.87201        -0.054411     -0.026962     -0.069336
      3.47133      6.13139      1.33003        -0.066052     -0.100891      0.066052
      3.73071      8.53207      8.53207         0.009740      0.083275      0.083275
      1.33003      6.13139      3.47133         0.243814     -0.824559     -0.243814
      3.73071      5.87201      5.87201        -0.100891     -0.066052     -0.066052
      1.33003      8.27270      1.33003         0.054411      0.026962      0.069336
      5.87201      1.07065      8.53207        -0.083275     -0.009740      0.083275
      3.47133      1.33003      6.13139        -0.066052      0.066052     -0.100891
      8.53207      3.73071      8.53207         0.069336      0.054411     -0.026962
      1.33003      3.47133      6.13139         0.243814     -0.243814     -0.824559
      8.53207      1.07065      5.87201         0.066052      0.100891     -0.066052
      1.33003      1.33003      8.27270         0.054411      0.069336      0.026962
      5.87201      3.73071      5.87201         0.026962      0.054411     -0.069336
      3.47133      3.47133      8.27270        -0.069336     -0.054411      0.026962
      5.87201      5.87201      3.73071         0.026962     -0.069336      0.054411
      8.53207      5.87201      1.07065         0.066052     -0.066052      0.100891
      5.87201      8.53207      1.07065        -0.083275      0.083275     -0.009740
      8.53207      8.53207      3.73071         0.069336     -0.026962      0.054411
      8.27270      3.47133      3.47133         0.824559     -0.243814     -0.243814
      8.27270      1.33003      1.33003         0.100891      0.066052      0.066052
      6.13139      1.33003      3.47133        -0.026962      0.069336     -0.054411
      6.13139      3.47133      1.33003        -0.026962     -0.054411      0.069336
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.68054062 eV

  energy  without entropy=     -299.68054062  energy(sigma->0) =     -299.68054062
 


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


    POTLOK:  cpu time    0.1019: real time    0.1025


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




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


    WAVPRE:  cpu time    0.0223: real time    0.0244
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.9010: real time    0.9070
     LOOP+:  cpu time  340.5222: real time  342.8303


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


    POTLOK:  cpu time    0.0992: real time    0.1056
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.3495: real time   10.4149
 BZINTS: Fermi energy:  6.949688;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.457516
       DOS:  cpu time    0.0060: real time    0.0060
    CHARGE:  cpu time    0.5531: real time    0.5564
    MIXING:  cpu time    0.0056: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time   11.0264: real time   11.1016

 eigenvalue-minimisations  :  6576
 total energy-change (2. order) : 0.5359014E+00  (-0.2419661E+01)
 number of electron     452.9999649 magnetization       0.3554113
 augmentation part      131.9937974 magnetization       0.2284075

 Broyden mixing:
  rms(total) = 0.29952E+00    rms(broyden)= 0.29836E+00
  rms(prec ) = 0.32169E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22758.51564996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.87974967
  PAW double counting   =     62992.16103618   -65835.62199988
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.42748023
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.14463813 eV

  energy without entropy =     -299.14463813  energy(sigma->0) =     -299.14463813


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




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


    POTLOK:  cpu time    0.1049: real time    0.1087
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.3249: real time   10.3892
 BZINTS: Fermi energy:  6.955174;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.489347
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5092: real time    0.5122
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   10.9590: real time   11.0303

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) :-0.8500117E+00  (-0.8358992E+00)
 number of electron     452.9999650 magnetization       0.3643433
 augmentation part      132.0439349 magnetization       0.2120149

 Broyden mixing:
  rms(total) = 0.39045E+00    rms(broyden)= 0.39025E+00
  rms(prec ) = 0.56334E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4156
  0.4156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22757.99145926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.89203855
  PAW double counting   =     63166.72205863   -66010.20815323
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.78884063
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99464984 eV

  energy without entropy =     -299.99464984  energy(sigma->0) =     -299.99464984


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




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


    POTLOK:  cpu time    0.0914: real time    0.0966
    SETDIJ:  cpu time    0.0129: real time    0.0129
     EDDAV:  cpu time   10.2808: real time   10.3483
 BZINTS: Fermi energy:  6.932508;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.402219
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5057: real time    0.5087
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   10.8977: real time   10.9735

 eigenvalue-minimisations  :  6480
 total energy-change (2. order) :-0.5811231E-02  (-0.1720937E+00)
 number of electron     452.9999647 magnetization       0.3872232
 augmentation part      131.9602544 magnetization       0.1945487

 Broyden mixing:
  rms(total) = 0.45337E+00    rms(broyden)= 0.45292E+00
  rms(prec ) = 0.65514E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4237
  0.7079  0.1395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.22920040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.92433427
  PAW double counting   =     63158.09790985   -66001.84877698
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.32443390
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.00046108 eV

  energy without entropy =     -300.00046108  energy(sigma->0) =     -300.00046108


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




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


    POTLOK:  cpu time    0.0942: real time    0.0969
    SETDIJ:  cpu time    0.0128: real time    0.0128
     EDDAV:  cpu time   10.0539: real time   10.1178
 BZINTS: Fermi energy:  6.962128;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.483087
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5139: real time    0.5171
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   10.6817: real time   10.7516

 eigenvalue-minimisations  :  6288
 total energy-change (2. order) : 0.5795215E-01  (-0.4624501E-01)
 number of electron     452.9999649 magnetization       0.3934795
 augmentation part      131.9815481 magnetization       0.2247893

 Broyden mixing:
  rms(total) = 0.16520E+00    rms(broyden)= 0.16491E+00
  rms(prec ) = 0.22288E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3579
  0.6646  0.2660  0.1429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.44081127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.92598056
  PAW double counting   =     63138.43106712   -65982.22373367
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.01471775
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94250892 eV

  energy without entropy =     -299.94250892  energy(sigma->0) =     -299.94250892


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




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


    POTLOK:  cpu time    0.0920: real time    0.0968
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.2695: real time   10.3366
 BZINTS: Fermi energy:  6.952773;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.471923
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5109: real time    0.5144
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time   10.8927: real time   10.9682

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) : 0.1825018E-01  (-0.7518786E-02)
 number of electron     452.9999649 magnetization       0.4253229
 augmentation part      131.9906343 magnetization       0.2455720

 Broyden mixing:
  rms(total) = 0.98818E-01    rms(broyden)= 0.98737E-01
  rms(prec ) = 0.11479E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4202
  0.6867  0.6867  0.1341  0.1735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.21260438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.91836393
  PAW double counting   =     63131.09175489   -65974.82989323
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.27158604
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.92425874 eV

  energy without entropy =     -299.92425874  energy(sigma->0) =     -299.92425874


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




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


    POTLOK:  cpu time    0.0923: real time    0.0970
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.1782: real time   10.2437
 BZINTS: Fermi energy:  6.953070;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.476949
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    0.5105: real time    0.5141
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time   10.8016: real time   10.8756

 eigenvalue-minimisations  :  6384
 total energy-change (2. order) :-0.4385178E-02  (-0.2570766E-02)
 number of electron     452.9999649 magnetization       0.4512724
 augmentation part      132.0135267 magnetization       0.2545215

 Broyden mixing:
  rms(total) = 0.93316E-01    rms(broyden)= 0.93289E-01
  rms(prec ) = 0.12120E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5197
  0.9138  0.9138  0.4711  0.1630  0.1365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22758.86683246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.90324038
  PAW double counting   =     63105.19666342   -65948.75730433
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.78411701
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.92864392 eV

  energy without entropy =     -299.92864392  energy(sigma->0) =     -299.92864392


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




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


    POTLOK:  cpu time    0.0920: real time    0.0963
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.3851: real time   10.4513
 BZINTS: Fermi energy:  6.954645;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.472721
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5120: real time    0.5152
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time   11.0098: real time   11.0837

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) : 0.4181987E-02  (-0.3028190E-02)
 number of electron     452.9999649 magnetization       0.5212207
 augmentation part      132.0010891 magnetization       0.3096168

 Broyden mixing:
  rms(total) = 0.65665E-01    rms(broyden)= 0.65620E-01
  rms(prec ) = 0.84281E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6532
  1.3824  1.3824  0.6639  0.1367  0.1569  0.1968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.34962618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.91498954
  PAW double counting   =     63091.10517118   -65934.68402246
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.29068010
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.92446194 eV

  energy without entropy =     -299.92446194  energy(sigma->0) =     -299.92446194


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




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


    POTLOK:  cpu time    0.0954: real time    0.0969
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time   11.1906: real time   11.2618
 BZINTS: Fermi energy:  6.955990;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.471080
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    0.5075: real time    0.5108
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time   11.8142: real time   11.8904

 eigenvalue-minimisations  :  7152
 total energy-change (2. order) : 0.2858569E-02  (-0.6912356E-03)
 number of electron     452.9999649 magnetization       0.5798863
 augmentation part      131.9655540 magnetization       0.3234144

 Broyden mixing:
  rms(total) = 0.28166E-01    rms(broyden)= 0.28109E-01
  rms(prec ) = 0.33853E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7294
  2.0186  1.1740  0.8036  0.6202  0.1952  0.1374  0.1566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22760.37942831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.94250922
  PAW double counting   =     63068.28919320   -65911.95761037
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.19597320
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.92160337 eV

  energy without entropy =     -299.92160337  energy(sigma->0) =     -299.92160337


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




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


    POTLOK:  cpu time    0.0931: real time    0.0969
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.7473: real time   10.8161
 BZINTS: Fermi energy:  6.950896;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.470552
       DOS:  cpu time    0.0046: real time    0.0047
    CHARGE:  cpu time    0.5091: real time    0.5124
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   11.3703: real time   11.4462

 eigenvalue-minimisations  :  6816
 total energy-change (2. order) : 0.1667846E-03  (-0.1789104E-03)
 number of electron     452.9999649 magnetization       0.6212796
 augmentation part      132.0308119 magnetization       0.3444083

 Broyden mixing:
  rms(total) = 0.21428E-01    rms(broyden)= 0.21400E-01
  rms(prec ) = 0.25260E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7293
  2.1968  1.0076  1.0076  0.5662  0.5662  0.1373  0.1565  0.1961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22758.69746046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.89844495
  PAW double counting   =     63059.35493949   -65902.73262336
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.12444328
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.92143658 eV

  energy without entropy =     -299.92143658  energy(sigma->0) =     -299.92143658


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




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0919: real time    0.0959
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time   10.2586: real time   10.3240
 BZINTS: Fermi energy:  6.954663;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.470307
       DOS:  cpu time    0.0048: real time    0.0049
    CHARGE:  cpu time    0.5117: real time    0.5149
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time   10.8837: real time   10.9564

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) : 0.6004288E-03  (-0.7286149E-04)
 number of electron     452.9999649 magnetization       0.7113026
 augmentation part      131.9843787 magnetization       0.4215252

 Broyden mixing:
  rms(total) = 0.16606E-01    rms(broyden)= 0.16593E-01
  rms(prec ) = 0.17945E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8079
  2.5329  1.2415  1.2415  0.7114  0.7114  0.1373  0.1565  0.1955  0.3429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.89254540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.93576688
  PAW double counting   =     63058.75513432   -65902.36381057
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.73508746
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.92083615 eV

  energy without entropy =     -299.92083615  energy(sigma->0) =     -299.92083615


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




--------------------------------------- Iteration      2(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0921: real time    0.0958
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   11.1878: real time   11.2603
 BZINTS: Fermi energy:  6.953316;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.469178
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5095: real time    0.5128
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time   11.8104: real time   11.8900

 eigenvalue-minimisations  :  7152
 total energy-change (2. order) : 0.9831414E-03  (-0.5614202E-05)
 number of electron     452.9999649 magnetization       0.7756080
 augmentation part      131.9982385 magnetization       0.4568635

 Broyden mixing:
  rms(total) = 0.14132E-01    rms(broyden)= 0.14096E-01
  rms(prec ) = 0.15760E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8740
  3.0324  1.4504  1.4504  0.7993  0.6043  0.6043  0.1373  0.1565  0.1957  0.3098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.51358862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.92875945
  PAW double counting   =     63057.98082888   -65901.54104644
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.15451236
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91985301 eV

  energy without entropy =     -299.91985301  energy(sigma->0) =     -299.91985301


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




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.0965
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   12.0292: real time   12.1023
 BZINTS: Fermi energy:  6.953141;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.468242
       DOS:  cpu time    0.0050: real time    0.0050
    CHARGE:  cpu time    0.5100: real time    0.5132
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time   12.6547: real time   12.7335

 eigenvalue-minimisations  :  7728
 total energy-change (2. order) : 0.5700640E-03  (-0.2922195E-04)
 number of electron     452.9999649 magnetization       0.9228881
 augmentation part      131.9971011 magnetization       0.5854054

 Broyden mixing:
  rms(total) = 0.11127E-01    rms(broyden)= 0.11106E-01
  rms(prec ) = 0.11668E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0571
  4.4185  2.3610  0.9617  0.9617  0.7347  0.7347  0.6494  0.1373  0.1565  0.1957
  0.3169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.55847821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.93225344
  PAW double counting   =     63058.37449950   -65901.95827029
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.08899348
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91928295 eV

  energy without entropy =     -299.91928295  energy(sigma->0) =     -299.91928295


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




--------------------------------------- Iteration      2(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.0972
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.7645: real time   10.8319
 BZINTS: Fermi energy:  6.952975;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.467008
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5120: real time    0.5153
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time   11.3914: real time   11.4656

 eigenvalue-minimisations  :  6864
 total energy-change (2. order) : 0.1121392E-02  (-0.4649560E-04)
 number of electron     452.9999649 magnetization       1.0806689
 augmentation part      131.9945931 magnetization       0.7052897

 Broyden mixing:
  rms(total) = 0.77469E-02    rms(broyden)= 0.76596E-02
  rms(prec ) = 0.83652E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1800
  5.6921  2.6305  1.0449  1.0449  0.8359  0.7338  0.7338  0.6376  0.1373  0.1565
  0.1957  0.3172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.62696087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.93827373
  PAW double counting   =     63061.27631839   -65904.89710769
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.98839120
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91816156 eV

  energy without entropy =     -299.91816156  energy(sigma->0) =     -299.91816156


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




--------------------------------------- Iteration      2(  14)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.0965
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   11.7075: real time   11.7805
 BZINTS: Fermi energy:  6.952550;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.465569
       DOS:  cpu time    0.0049: real time    0.0050
    CHARGE:  cpu time    0.5143: real time    0.5176
    MIXING:  cpu time    0.0037: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time   12.3364: real time   12.4163

 eigenvalue-minimisations  :  7536
 total energy-change (2. order) : 0.1373846E-02  (-0.5690986E-04)
 number of electron     452.9999649 magnetization       1.1237858
 augmentation part      131.9958340 magnetization       0.7108695

 Broyden mixing:
  rms(total) = 0.74591E-02    rms(broyden)= 0.73482E-02
  rms(prec ) = 0.77397E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2034
  6.7118  2.4969  1.1029  1.1029  0.9166  0.7109  0.7109  0.5427  0.5427  0.1373
  0.1565  0.1957  0.3170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.64915329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.94222526
  PAW double counting   =     63063.97320185   -65907.60412417
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.95864346
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91678771 eV

  energy without entropy =     -299.91678771  energy(sigma->0) =     -299.91678771


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




--------------------------------------- Iteration      2(  15)  ---------------------------------------


    POTLOK:  cpu time    0.0908: real time    0.0974
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   11.3735: real time   11.4485
 BZINTS: Fermi energy:  6.952303;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.464447
       DOS:  cpu time    0.0048: real time    0.0049
    CHARGE:  cpu time    0.5127: real time    0.5164
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time   11.9985: real time   12.0838

 eigenvalue-minimisations  :  7248
 total energy-change (2. order) : 0.8535555E-03  (-0.1578855E-04)
 number of electron     452.9999649 magnetization       1.2134780
 augmentation part      131.9954250 magnetization       0.7889922

 Broyden mixing:
  rms(total) = 0.66847E-02    rms(broyden)= 0.66570E-02
  rms(prec ) = 0.71005E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2655
  7.7461  2.4982  1.1574  1.1574  0.9398  0.7748  0.7748  0.6247  0.6184  0.6184
  0.1373  0.1565  0.1957  0.3171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.66404251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.94403376
  PAW double counting   =     63064.48312035   -65908.11758674
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.94116510
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91593416 eV

  energy without entropy =     -299.91593416  energy(sigma->0) =     -299.91593416


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




--------------------------------------- Iteration      2(  16)  ---------------------------------------


    POTLOK:  cpu time    0.0928: real time    0.0958
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   11.0662: real time   11.1456
 BZINTS: Fermi energy:  6.951876;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.462576
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    0.5098: real time    0.5131
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time   11.6905: real time   11.7762

 eigenvalue-minimisations  :  7056
 total energy-change (2. order) : 0.1607290E-02  (-0.2553289E-04)
 number of electron     452.9999649 magnetization       1.2826276
 augmentation part      131.9953009 magnetization       0.8334694

 Broyden mixing:
  rms(total) = 0.60994E-02    rms(broyden)= 0.60446E-02
  rms(prec ) = 0.73313E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3132
  8.7033  2.5191  1.3742  1.3742  0.9221  0.8258  0.8258  0.6103  0.6103  0.1373
  0.1565  0.1957  0.6062  0.3171  0.5201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.69160684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.94771967
  PAW double counting   =     63065.89300752   -65909.53326490
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.90988840
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91432687 eV

  energy without entropy =     -299.91432687  energy(sigma->0) =     -299.91432687


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




--------------------------------------- Iteration      2(  17)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.0961
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   11.7408: real time   11.8133
 BZINTS: Fermi energy:  6.951568;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.461225
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5097: real time    0.5132
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   12.3675: real time   12.4443

 eigenvalue-minimisations  :  7536
 total energy-change (2. order) : 0.1245484E-02  (-0.1615948E-04)
 number of electron     452.9999649 magnetization       1.2847105
 augmentation part      131.9954895 magnetization       0.8176730

 Broyden mixing:
  rms(total) = 0.53132E-02    rms(broyden)= 0.52706E-02
  rms(prec ) = 0.70533E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2769
  8.3142  2.6374  1.4023  1.4023  0.9290  0.9290  0.7141  0.7141  0.1373  0.1565
  0.1957  0.7429  0.6712  0.5838  0.5838  0.3171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.71993412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.95082549
  PAW double counting   =     63067.01108871   -65910.65492731
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.87984024
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91308138 eV

  energy without entropy =     -299.91308138  energy(sigma->0) =     -299.91308138


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




--------------------------------------- Iteration      2(  18)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.0968
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    9.4507: real time    9.5083
 BZINTS: Fermi energy:  6.951653;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.461493
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5102: real time    0.5133
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   10.0766: real time   10.1401

 eigenvalue-minimisations  :  5856
 total energy-change (2. order) :-0.1560153E-03  (-0.1605080E-04)
 number of electron     452.9999649 magnetization       1.2874832
 augmentation part      131.9992146 magnetization       0.8248172

 Broyden mixing:
  rms(total) = 0.88766E-02    rms(broyden)= 0.88687E-02
  rms(prec ) = 0.10160E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2018
  8.3058  2.6372  1.4024  1.4024  0.9293  0.9293  0.7118  0.7118  0.7469  0.6687
  0.5845  0.5845  0.1373  0.1565  0.1957  0.3171  0.0094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.73231054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.95125228
  PAW double counting   =     63067.20088699   -65910.84463528
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.86813694
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91323740 eV

  energy without entropy =     -299.91323740  energy(sigma->0) =     -299.91323740


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




--------------------------------------- Iteration      2(  19)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.0956
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    7.6119: real time    7.6584
 BZINTS: Fermi energy:  6.951658;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.461437
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5131: real time    0.5162
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    8.2405: real time    8.2924

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.5080795E-04  (-0.5490077E-06)
 number of electron     452.9999649 magnetization       1.2970035
 augmentation part      131.9990924 magnetization       0.8336451

 Broyden mixing:
  rms(total) = 0.86316E-02    rms(broyden)= 0.86311E-02
  rms(prec ) = 0.98989E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1870
  8.5025  2.6092  1.3559  1.3559  0.9412  0.9412  0.7345  0.7345  0.8049  0.6324
  0.5777  0.5777  0.1373  0.1565  0.1957  0.3171  0.3962  0.3962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.73736009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.95153358
  PAW double counting   =     63067.31658170   -65910.96103984
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.86260803
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91318659 eV

  energy without entropy =     -299.91318659  energy(sigma->0) =     -299.91318659


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




--------------------------------------- Iteration      2(  20)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.0952
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    7.0524: real time    7.0968
 BZINTS: Fermi energy:  6.951673;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.461286
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5115: real time    0.5148
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    7.6803: real time    7.7287

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.1474294E-03  (-0.5619628E-06)
 number of electron     452.9999649 magnetization       1.3026599
 augmentation part      131.9987822 magnetization       0.8367671

 Broyden mixing:
  rms(total) = 0.80345E-02    rms(broyden)= 0.80339E-02
  rms(prec ) = 0.91623E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1892
  8.5441  2.6461  1.2976  1.2976  0.8299  0.8299  1.0049  1.0049  0.6899  0.6899
  0.8018  0.1373  0.1565  0.1957  0.6108  0.6108  0.5490  0.3171  0.3806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.75046602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.95237588
  PAW double counting   =     63067.62749840   -65911.27484854
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.84730497
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91303916 eV

  energy without entropy =     -299.91303916  energy(sigma->0) =     -299.91303916


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




--------------------------------------- Iteration      2(  21)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.0968
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time    7.5472: real time    7.5946
 BZINTS: Fermi energy:  6.951768;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.461182
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5162: real time    0.5195
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    8.1795: real time    8.2333

 eigenvalue-minimisations  :  4272
 total energy-change (2. order) : 0.1083804E-03  (-0.1711316E-05)
 number of electron     452.9999649 magnetization       1.3506079
 augmentation part      131.9980300 magnetization       0.8828022

 Broyden mixing:
  rms(total) = 0.66592E-02    rms(broyden)= 0.66582E-02
  rms(prec ) = 0.75069E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3252
 10.1103  2.7811  1.7757  1.7757  1.2421  1.2421  0.9590  0.9590  0.1373  0.1565
  0.1957  0.5628  0.5628  0.3171  0.7284  0.5961  0.5961  0.6237  0.6237  0.5591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.77833671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.95368533
  PAW double counting   =     63068.42011518   -65912.07178900
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.81631166
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91293078 eV

  energy without entropy =     -299.91293078  energy(sigma->0) =     -299.91293078


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




--------------------------------------- Iteration      2(  22)  ---------------------------------------


    POTLOK:  cpu time    0.0919: real time    0.0967
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   11.0008: real time   11.0723
 BZINTS: Fermi energy:  6.951784;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.459999
       DOS:  cpu time    0.0044: real time    0.0045
    CHARGE:  cpu time    0.5096: real time    0.5128
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time   11.6246: real time   11.7042

 eigenvalue-minimisations  :  7008
 total energy-change (2. order) : 0.1102873E-02  (-0.1953022E-04)
 number of electron     452.9999649 magnetization       1.3790775
 augmentation part      131.9961848 magnetization       0.8970161

 Broyden mixing:
  rms(total) = 0.41438E-02    rms(broyden)= 0.41153E-02
  rms(prec ) = 0.43916E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3691
 11.0279  2.7686  1.9894  1.9894  1.2701  1.2701  0.9499  0.9499  0.1373  0.1565
  0.1957  0.6807  0.6807  0.6387  0.6387  0.7225  0.7225  0.3171  0.5565  0.5565
  0.5314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.85737881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.95840798
  PAW double counting   =     63070.94589664   -65914.60797820
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.73048159
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91182791 eV

  energy without entropy =     -299.91182791  energy(sigma->0) =     -299.91182791


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




--------------------------------------- Iteration      2(  23)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.0970
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.6955: real time   10.7654
 BZINTS: Fermi energy:  6.951746;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.459187
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5092: real time    0.5125
    MIXING:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time   11.3208: real time   11.3975

 eigenvalue-minimisations  :  6720
 total energy-change (2. order) : 0.7577941E-03  (-0.9057124E-05)
 number of electron     452.9999649 magnetization       1.4032125
 augmentation part      131.9952063 magnetization       0.9127913

 Broyden mixing:
  rms(total) = 0.29656E-02    rms(broyden)= 0.29405E-02
  rms(prec ) = 0.30328E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4516
 12.2466  2.8484  2.3359  2.3359  1.3381  1.3381  0.9148  0.9148  0.9933  0.9933
  0.1373  0.1565  0.1957  0.5787  0.5787  0.7486  0.7486  0.3171  0.5853  0.5853
  0.5338  0.5111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.90368336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.96107019
  PAW double counting   =     63072.24606571   -65915.91060538
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.68362337
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91107011 eV

  energy without entropy =     -299.91107011  energy(sigma->0) =     -299.91107011


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




--------------------------------------- Iteration      2(  24)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.0959
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    9.5033: real time    9.5635
 BZINTS: Fermi energy:  6.951685;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.458497
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5097: real time    0.5135
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time   10.1292: real time   10.1956

 eigenvalue-minimisations  :  5856
 total energy-change (2. order) : 0.6511951E-03  (-0.5641282E-05)
 number of electron     452.9999649 magnetization       1.4061134
 augmentation part      131.9947885 magnetization       0.9084211

 Broyden mixing:
  rms(total) = 0.19952E-02    rms(broyden)= 0.19681E-02
  rms(prec ) = 0.20916E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4788
 12.7212  3.5740  2.0715  2.0715  1.3857  1.3857  1.2012  1.2012  0.9936  0.9936
  0.1373  0.1565  0.1957  0.7386  0.7386  0.5856  0.5856  0.3171  0.6559  0.6559
  0.5621  0.5621  0.5230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.93452995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.96310126
  PAW double counting   =     63073.56047043   -65917.22433029
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.65483645
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91041892 eV

  energy without entropy =     -299.91041892  energy(sigma->0) =     -299.91041892


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




--------------------------------------- Iteration      2(  25)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.0977
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    8.1675: real time    8.2227
 BZINTS: Fermi energy:  6.951681;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.458433
       DOS:  cpu time    0.0047: real time    0.0048
    CHARGE:  cpu time    0.5124: real time    0.5157
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    8.7991: real time    8.8590

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.6697077E-04  (-0.1091466E-05)
 number of electron     452.9999649 magnetization       1.4045568
 augmentation part      131.9948198 magnetization       0.9060533

 Broyden mixing:
  rms(total) = 0.14513E-02    rms(broyden)= 0.14460E-02
  rms(prec ) = 0.17035E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4523
 12.6735  3.9675  1.8995  1.8995  1.6436  1.4034  1.4034  1.2036  0.9251  0.9251
  0.7611  0.7611  0.5903  0.5903  0.1373  0.1565  0.1957  0.6690  0.6690  0.3171
  0.5511  0.5511  0.5486  0.4126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.93890987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.96337123
  PAW double counting   =     63073.79210095   -65917.45424802
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.65237232
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91035195 eV

  energy without entropy =     -299.91035195  energy(sigma->0) =     -299.91035195


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




--------------------------------------- Iteration      2(  26)  ---------------------------------------


    POTLOK:  cpu time    0.0914: real time    0.0968
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time    7.0097: real time    7.0535
 BZINTS: Fermi energy:  6.951686;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.458485
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5106: real time    0.5140
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    7.6350: real time    7.6875

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.5060925E-04  (-0.2561418E-06)
 number of electron     452.9999649 magnetization       1.3996484
 augmentation part      131.9949005 magnetization       0.9015528

 Broyden mixing:
  rms(total) = 0.12061E-02    rms(broyden)= 0.12059E-02
  rms(prec ) = 0.13095E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4125
 12.2796  3.9047  1.8784  1.7948  1.7948  1.3636  1.3636  1.1844  1.1104  1.1104
  0.8068  0.8068  0.1373  0.1565  0.1957  0.5908  0.5908  0.6671  0.6671  0.3171
  0.5519  0.5519  0.5526  0.4674  0.4674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.93667322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.96322192
  PAW double counting   =     63073.71930839   -65917.38120941
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.65475633
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91040256 eV

  energy without entropy =     -299.91040256  energy(sigma->0) =     -299.91040256


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




--------------------------------------- Iteration      2(  27)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.0970
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    6.9917: real time    7.0384
 BZINTS: Fermi energy:  6.951691;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.458659
       DOS:  cpu time    0.0055: real time    0.0055
    CHARGE:  cpu time    0.5071: real time    0.5119
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    7.6187: real time    7.6712

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) :-0.1554744E-03  (-0.2696613E-06)
 number of electron     452.9999649 magnetization       1.3956222
 augmentation part      131.9952312 magnetization       0.8991501

 Broyden mixing:
  rms(total) = 0.84590E-03    rms(broyden)= 0.84433E-03
  rms(prec ) = 0.91465E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3947
 11.9052  3.6293  2.1372  2.1372  1.9447  1.3506  1.3506  1.3947  1.0002  1.0002
  0.8752  0.8752  0.1373  0.1565  0.1957  0.5858  0.5858  0.7183  0.7183  0.3171
  0.5805  0.5805  0.5814  0.5490  0.5490  0.4069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.92584422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.96262526
  PAW double counting   =     63073.38554643   -65917.04564719
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.66694439
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91055803 eV

  energy without entropy =     -299.91055803  energy(sigma->0) =     -299.91055803


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




--------------------------------------- Iteration      2(  28)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.0958
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    6.7162: real time    6.7678
 BZINTS: Fermi energy:  6.951692;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.458796
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5107: real time    0.5140
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    7.3425: real time    7.4008

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.1252177E-03  (-0.2507841E-06)
 number of electron     452.9999649 magnetization       1.3922368
 augmentation part      131.9954486 magnetization       0.8970573

 Broyden mixing:
  rms(total) = 0.51725E-03    rms(broyden)= 0.51411E-03
  rms(prec ) = 0.55468E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3926
 11.4690  2.8564  2.8564  2.7625  2.0104  1.3953  1.3953  1.5151  0.9845  0.9845
  0.8206  0.8206  0.8743  0.8743  0.1373  0.1565  0.1957  0.5878  0.5878  0.6900
  0.6900  0.3171  0.5659  0.5659  0.5679  0.4666  0.4534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.91633413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.96212878
  PAW double counting   =     63073.10875834   -65916.76833287
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.67660945
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91068325 eV

  energy without entropy =     -299.91068325  energy(sigma->0) =     -299.91068325


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




--------------------------------------- Iteration      2(  29)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.0963
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    6.6278: real time    6.6708
 BZINTS: Fermi energy:  6.951696;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.458931
       DOS:  cpu time    0.0050: real time    0.0050
    CHARGE:  cpu time    0.5071: real time    0.5105
    MIXING:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    7.2522: real time    7.3012

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.1224649E-03  (-0.2456059E-06)
 number of electron     452.9999649 magnetization       1.3914933
 augmentation part      131.9956228 magnetization       0.8975083

 Broyden mixing:
  rms(total) = 0.19323E-03    rms(broyden)= 0.18499E-03
  rms(prec ) = 0.19881E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3854
 11.3435  3.0689  3.0689  2.6164  1.9161  1.6064  1.3974  1.3974  1.1206  1.1206
  0.9526  0.9526  0.8188  0.8188  0.1373  0.1565  0.1957  0.5873  0.5873  0.7044
  0.7044  0.3171  0.5663  0.5663  0.6119  0.5149  0.5149  0.4270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.90771632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.96167617
  PAW double counting   =     63072.86270317   -65916.52227267
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.68490215
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91080571 eV

  energy without entropy =     -299.91080571  energy(sigma->0) =     -299.91080571


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




--------------------------------------- Iteration      2(  30)  ---------------------------------------


    POTLOK:  cpu time    0.0905: real time    0.0965
    SETDIJ:  cpu time    0.0128: real time    0.0129
     EDDAV:  cpu time    6.6356: real time    6.6780
 BZINTS: Fermi energy:  6.951704;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.458973
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    0.5100: real time    0.5131
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    7.2597: real time    7.3113

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.3543212E-04  (-0.7568220E-07)
 number of electron     452.9999649 magnetization       1.3916747
 augmentation part      131.9956416 magnetization       0.8979614

 Broyden mixing:
  rms(total) = 0.10706E-03    rms(broyden)= 0.10509E-03
  rms(prec ) = 0.10780E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3451
 11.3695  3.0002  3.0002  2.6468  1.7497  1.7497  1.4011  1.4011  1.1486  1.1486
  0.9485  0.9485  0.8184  0.8184  0.5872  0.5872  0.1373  0.1565  0.1957  0.7018
  0.7018  0.5576  0.5576  0.5984  0.3171  0.5021  0.5021  0.4082  0.3486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.90700536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.96161483
  PAW double counting   =     63072.86604116   -65916.52563573
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.68556214
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91084115 eV

  energy without entropy =     -299.91084115  energy(sigma->0) =     -299.91084115


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




--------------------------------------- Iteration      2(  31)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.0953
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    6.6707: real time    6.7148
 BZINTS: Fermi energy:  6.951704;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.458967
       DOS:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    6.7810: real time    6.8279

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.5441121E-05  (-0.8015882E-08)
 number of electron     452.9999649 magnetization       1.3916747
 augmentation part      131.9956416 magnetization       0.8979614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29674.62627598
  -Hartree energ DENC   =    -22759.90743187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.96163556
  PAW double counting   =     63072.87772199   -65916.53729460
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.68517287
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91083570 eV

  energy without entropy =     -299.91083570  energy(sigma->0) =     -299.91083570


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406  0.9804  0.9698
  (the norm of the test charge is              1.0000)
       1 -74.4622       2 -74.4622       3 -74.4622       4 -74.4622       5 -74.4622
       6 -74.4622       7 -74.4425       8 -66.6205       9 -66.5913      10 -66.5913
      11 -66.6023      12 -66.4580      13 -66.5913      14 -66.6205      15 -66.5913
      16 -66.5913      17 -66.6205      18 -66.6205      19 -66.4580      20 -66.6205
      21 -66.6205      22 -66.5913      23 -66.4580      24 -85.2611      25 -85.6203
      26 -85.0761      27 -85.6203      28 -85.2611      29 -85.6203      30 -85.2611
      31 -85.0761      32 -85.5018      33 -85.5018      34 -85.5018      35 -85.5047
      36 -85.6203      37 -85.2611      38 -85.5047      39 -85.5018      40 -85.6203
      41 -85.5047      42 -85.5018      43 -85.2611      44 -85.5047      45 -85.5018
      46 -85.5018      47 -85.5018      48 -85.5018      49 -85.5047      50 -85.6203
      51 -85.5018      52 -85.2611      53 -85.5047      54 -85.5018      55 -85.5018
 
 
 
 E-fermi :   6.9517     XC(G=0): -10.6687     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.7478      1.00000
      2     -51.7478      1.00000
      3     -51.7263      1.00000
      4     -51.6783      1.00000
      5     -51.6777      1.00000
      6     -51.6777      1.00000
      7     -51.6770      1.00000
      8     -51.6770      1.00000
      9     -51.6763      1.00000
     10     -51.6622      1.00000
     11     -51.6620      1.00000
     12     -51.6620      1.00000
     13     -51.6515      1.00000
     14     -51.6514      1.00000
     15     -51.6514      1.00000
     16     -51.6510      1.00000
     17     -51.6507      1.00000
     18     -51.6507      1.00000
     19     -51.6503      1.00000
     20     -51.6503      1.00000
     21     -51.6498      1.00000
     22     -51.6482      1.00000
     23     -51.6472      1.00000
     24     -51.6472      1.00000
     25     -51.6456      1.00000
     26     -51.6456      1.00000
     27     -51.6451      1.00000
     28     -51.6448      1.00000
     29     -51.6443      1.00000
     30     -51.6417      1.00000
     31     -51.6417      1.00000
     32     -51.6416      1.00000
     33     -51.6416      1.00000
     34     -51.6384      1.00000
     35     -51.6384      1.00000
     36     -51.6383      1.00000
     37     -51.6383      1.00000
     38     -51.6374      1.00000
     39     -51.6373      1.00000
     40     -51.5950      1.00000
     41     -51.5949      1.00000
     42     -51.5945      1.00000
     43     -51.5945      1.00000
     44     -51.5944      1.00000
     45     -51.5944      1.00000
     46     -51.5287      1.00000
     47     -51.5287      1.00000
     48     -51.5286      1.00000
     49      -8.7558      1.00000
     50      -7.9160      1.00000
     51      -7.8722      1.00000
     52      -7.8722      1.00000
     53      -7.8352      1.00000
     54      -7.8211      1.00000
     55      -7.8211      1.00000
     56      -7.1624      1.00000
     57      -6.8949      1.00000
     58      -6.8949      1.00000
     59      -6.8931      1.00000
     60      -6.8931      1.00000
     61      -6.7643      1.00000
     62      -6.7503      1.00000
     63      -6.7503      1.00000
     64      -6.7485      1.00000
     65      -6.7223      1.00000
     66      -6.7223      1.00000
     67      -6.4804      1.00000
     68      -6.4616      1.00000
     69      -6.4616      1.00000
     70      -6.4401      1.00000
     71      -6.3557      1.00000
     72      -6.3557      1.00000
     73      -6.2431      1.00000
     74      -6.1853      1.00000
     75      -6.1291      1.00000
     76      -6.1291      1.00000
     77      -5.9738      1.00000
     78      -5.9556      1.00000
     79      -5.9556      1.00000
     80      -5.7562      1.00000
     81      -1.5519      1.00000
     82      -0.7110      1.00000
     83      -0.4956      1.00000
     84      -0.2269      1.00000
     85      -0.2269      1.00000
     86       0.0835      1.00000
     87       0.0835      1.00000
     88       0.1144      1.00000
     89       0.1144      1.00000
     90       0.1248      1.00000
     91       0.4759      1.00000
     92       0.4822      1.00000
     93       0.4822      1.00000
     94       0.6347      1.00000
     95       0.6347      1.00000
     96       0.8993      1.00000
     97       0.9371      1.00000
     98       0.9371      1.00000
     99       1.0583      1.00000
    100       1.0583      1.00000
    101       1.0765      1.00000
    102       1.1548      1.00000
    103       1.1548      1.00000
    104       1.1933      1.00000
    105       1.3416      1.00000
    106       1.6434      1.00000
    107       1.6434      1.00000
    108       1.8166      1.00000
    109       1.8166      1.00000
    110       1.8383      1.00000
    111       1.8586      1.00000
    112       1.9171      1.00000
    113       1.9171      1.00000
    114       1.9603      1.00000
    115       1.9603      1.00000
    116       1.9755      1.00000
    117       1.9917      1.00000
    118       2.0081      1.00000
    119       2.0255      1.00000
    120       2.0255      1.00000
    121       2.0306      1.00000
    122       2.0306      1.00000
    123       2.1023      1.00000
    124       2.1118      1.00000
    125       2.1778      1.00000
    126       2.1778      1.00000
    127       2.2509      1.00000
    128       2.3084      1.00000
    129       2.3084      1.00000
    130       2.3387      1.00000
    131       2.3387      1.00000
    132       2.4809      1.00000
    133       2.4809      1.00000
    134       2.5371      1.00000
    135       2.5371      1.00000
    136       2.8864      1.00000
    137       2.8864      1.00000
    138       2.8870      1.00000
    139       2.8895      1.00000
    140       2.9286      1.00000
    141       2.9370      1.00000
    142       2.9370      1.00000
    143       2.9516      1.00000
    144       3.0168      1.00000
    145       3.0168      1.00000
    146       3.0505      1.00000
    147       3.0505      1.00000
    148       3.1069      1.00000
    149       3.1437      1.00000
    150       3.1437      1.00000
    151       3.1784      1.00000
    152       3.2104      1.00000
    153       3.3042      1.00000
    154       3.3042      1.00000
    155       3.3476      1.00000
    156       3.3476      1.00000
    157       3.3907      1.00000
    158       3.6528      1.00000
    159       3.8396      1.00000
    160       3.9687      1.00000
    161       3.9687      1.00000
    162       4.0764      1.00000
    163       4.0764      1.00000
    164       4.1649      1.00000
    165       4.1827      1.00000
    166       4.1827      1.00000
    167       4.2320      1.00000
    168       4.4552      1.00000
    169       4.5691      1.00000
    170       4.5691      1.00000
    171       4.6690      1.00000
    172       4.6781      1.00000
    173       4.6781      1.00000
    174       4.7829      1.00000
    175       4.7829      1.00000
    176       4.8030      1.00000
    177       5.0796      1.00000
    178       5.0796      1.00000
    179       5.0865      1.00000
    180       5.1534      1.00000
    181       5.1534      1.00000
    182       5.2769      1.00000
    183       5.2769      1.00000
    184       5.2868      1.00000
    185       5.3232      1.00000
    186       5.5571      1.00000
    187       5.5801      1.00000
    188       5.5801      1.00000
    189       5.5856      1.00000
    190       5.5856      1.00000
    191       5.5934      1.00000
    192       5.6157      1.00000
    193       5.6186      1.00000
    194       5.6228      1.00000
    195       5.6228      1.00000
    196       5.6305      1.00000
    197       5.6305      1.00000
    198       5.6409      1.00000
    199       5.6409      1.00000
    200       5.6663      1.00000
    201       5.7077      1.00000
    202       5.7094      1.00000
    203       5.7094      1.00000
    204       5.7220      1.00000
    205       5.7220      1.00000
    206       5.7417      1.00000
    207       5.7660      1.00000
    208       5.8097      1.00000
    209       5.8097      1.00000
    210       5.9073      1.00000
    211       5.9109      1.00000
    212       5.9109      1.00000
    213       5.9218      1.00000
    214       6.0106      1.00000
    215       6.0106      1.00000
    216       6.0145      1.00000
    217       6.0145      1.00000
    218       6.0711      1.00000
    219       6.2430      1.00000
    220       6.2430      1.00000
    221       6.2704      1.00000
    222       6.3047      1.00000
    223       6.3047      1.00000
    224       6.3059      1.00000
    225       6.3774      1.04283
    226       6.5041      1.12612
    227       6.5041      1.24020
    228       6.5190      1.40913
    229       6.6004      1.12069
    230       6.6004      0.86400
    231       6.7579      0.44787
    232       6.7579      0.32285
    233       6.7637      0.26626
    234       6.9359      0.00184
    235       6.9359      0.00141
    236       6.9406      0.00055
    237       7.8367      0.00000
    238       7.8367      0.00000
    239       7.9333      0.00000
    240       7.9818      0.00000
    241       7.9818      0.00000
    242       7.9870      0.00000
    243       7.9870      0.00000
    244       8.0592      0.00000
    245       8.0706      0.00000
    246       8.1244      0.00000
    247       8.1244      0.00000
    248       8.1392      0.00000
    249       8.1783      0.00000
    250       8.2069      0.00000
    251       8.2069      0.00000
    252       8.3330      0.00000
    253       8.3330      0.00000
    254       8.4225      0.00000
    255       8.4225      0.00000
    256       8.4387      0.00000
    257       8.5773      0.00000
    258       9.0891      0.00000
    259       9.2702      0.00000
    260       9.2702      0.00000
    261       9.8053      0.00000
    262      10.7396      0.00000
    263      10.7396      0.00000
    264      10.9517      0.00000
    265      10.9827      0.00000
    266      10.9827      0.00000
    267      11.1942      0.00000
    268      11.1942      0.00000
    269      11.2280      0.00000
    270      11.4126      0.00000
    271      11.4918      0.00000
    272      11.4918      0.00000
    273      11.5756      0.00000
    274      11.5756      0.00000
    275      11.7565      0.00000
    276      11.9636      0.00000
    277      12.1362      0.00000
    278      12.1362      0.00000
    279      12.1368      0.00000
    280      12.2133      0.00000
    281      12.2133      0.00000
    282      12.3982      0.00000
    283      12.5948      0.00000
    284      12.6122      0.00000
    285      12.6122      0.00000
    286      12.6389      0.00000
    287      12.6794      0.00000
    288      12.6794      0.00000
    289      12.9438      0.00000
    290      12.9438      0.00000
    291      12.9755      0.00000
    292      12.9755      0.00000
    293      13.0347      0.00000
    294      13.0751      0.00000
    295      13.0752      0.00000
    296      13.0752      0.00000
    297      13.1742      0.00000
    298      13.1742      0.00000
    299      13.2930      0.00000
    300      13.3420      0.00000
    301      13.4027      0.00000
    302      13.4027      0.00000
    303      13.4715      0.00000
    304      13.6435      0.00000
    305      13.6435      0.00000
    306      13.7614      0.00000
    307      13.7852      0.00000
    308      13.7852      0.00000
    309      14.3352      0.00000
    310      14.3352      0.00000
    311      14.3392      0.00000
    312      14.5788      0.00000
    313      14.5788      0.00000
    314      14.8185      0.00000
    315      14.8185      0.00000
    316      14.8313      0.00000
    317      14.8933      0.00000
    318      14.9030      0.00000
    319      14.9746      0.00000
    320      14.9746      0.00000
    321      14.9848      0.00000
    322      14.9848      0.00000
    323      15.1761      0.00000
    324      15.2243      0.00000
    325      15.3748      0.00000
    326      15.3819      0.00000
    327      15.4265      0.00000
    328      15.4265      0.00000
    329      15.4410      0.00000
    330      15.4410      0.00000
    331      15.5471      0.00000
    332      15.5471      0.00000
    333      15.6024      0.00000
    334      15.6116      0.00000
    335      15.6731      0.00000
    336      15.6794      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.7478      1.00000
      2     -51.7478      1.00000
      3     -51.7263      1.00000
      4     -51.6782      1.00000
      5     -51.6778      1.00000
      6     -51.6777      1.00000
      7     -51.6769      1.00000
      8     -51.6768      1.00000
      9     -51.6764      1.00000
     10     -51.6621      1.00000
     11     -51.6620      1.00000
     12     -51.6620      1.00000
     13     -51.6515      1.00000
     14     -51.6514      1.00000
     15     -51.6513      1.00000
     16     -51.6510      1.00000
     17     -51.6508      1.00000
     18     -51.6507      1.00000
     19     -51.6503      1.00000
     20     -51.6503      1.00000
     21     -51.6498      1.00000
     22     -51.6480      1.00000
     23     -51.6475      1.00000
     24     -51.6472      1.00000
     25     -51.6461      1.00000
     26     -51.6456      1.00000
     27     -51.6448      1.00000
     28     -51.6444      1.00000
     29     -51.6443      1.00000
     30     -51.6418      1.00000
     31     -51.6416      1.00000
     32     -51.6416      1.00000
     33     -51.6416      1.00000
     34     -51.6384      1.00000
     35     -51.6384      1.00000
     36     -51.6384      1.00000
     37     -51.6384      1.00000
     38     -51.6374      1.00000
     39     -51.6373      1.00000
     40     -51.5950      1.00000
     41     -51.5950      1.00000
     42     -51.5944      1.00000
     43     -51.5944      1.00000
     44     -51.5944      1.00000
     45     -51.5944      1.00000
     46     -51.5287      1.00000
     47     -51.5287      1.00000
     48     -51.5287      1.00000
     49      -8.5396      1.00000
     50      -8.4693      1.00000
     51      -7.8439      1.00000
     52      -7.8404      1.00000
     53      -7.8344      1.00000
     54      -7.7828      1.00000
     55      -7.2909      1.00000
     56      -7.2800      1.00000
     57      -7.1333      1.00000
     58      -7.1209      1.00000
     59      -7.0514      1.00000
     60      -6.9077      1.00000
     61      -6.7235      1.00000
     62      -6.6788      1.00000
     63      -6.6744      1.00000
     64      -6.6129      1.00000
     65      -6.6046      1.00000
     66      -6.5882      1.00000
     67      -6.5683      1.00000
     68      -6.4220      1.00000
     69      -6.4099      1.00000
     70      -6.3958      1.00000
     71      -6.3210      1.00000
     72      -6.3043      1.00000
     73      -6.2929      1.00000
     74      -6.2244      1.00000
     75      -6.1923      1.00000
     76      -6.1077      1.00000
     77      -6.0649      1.00000
     78      -5.9721      1.00000
     79      -5.9101      1.00000
     80      -5.8126      1.00000
     81      -1.0446      1.00000
     82      -0.9339      1.00000
     83      -0.5537      1.00000
     84      -0.3338      1.00000
     85      -0.1331      1.00000
     86       0.0531      1.00000
     87       0.0580      1.00000
     88       0.1773      1.00000
     89       0.2048      1.00000
     90       0.2499      1.00000
     91       0.2657      1.00000
     92       0.3262      1.00000
     93       0.4240      1.00000
     94       0.4384      1.00000
     95       0.4618      1.00000
     96       0.6458      1.00000
     97       0.7467      1.00000
     98       0.9460      1.00000
     99       1.0934      1.00000
    100       1.1071      1.00000
    101       1.1089      1.00000
    102       1.1884      1.00000
    103       1.3395      1.00000
    104       1.3658      1.00000
    105       1.3837      1.00000
    106       1.4088      1.00000
    107       1.4989      1.00000
    108       1.5044      1.00000
    109       1.5406      1.00000
    110       1.6079      1.00000
    111       1.7544      1.00000
    112       1.8106      1.00000
    113       1.8232      1.00000
    114       1.8302      1.00000
    115       1.8606      1.00000
    116       1.8739      1.00000
    117       1.8746      1.00000
    118       1.9076      1.00000
    119       1.9341      1.00000
    120       2.0958      1.00000
    121       2.3008      1.00000
    122       2.3117      1.00000
    123       2.3254      1.00000
    124       2.3419      1.00000
    125       2.3550      1.00000
    126       2.4679      1.00000
    127       2.4970      1.00000
    128       2.5072      1.00000
    129       2.5361      1.00000
    130       2.5631      1.00000
    131       2.5648      1.00000
    132       2.5958      1.00000
    133       2.5962      1.00000
    134       2.6395      1.00000
    135       2.6745      1.00000
    136       2.7674      1.00000
    137       2.7794      1.00000
    138       2.7865      1.00000
    139       2.8060      1.00000
    140       2.8243      1.00000
    141       2.9144      1.00000
    142       2.9389      1.00000
    143       2.9724      1.00000
    144       3.0150      1.00000
    145       3.0454      1.00000
    146       3.0924      1.00000
    147       3.1256      1.00000
    148       3.2010      1.00000
    149       3.2087      1.00000
    150       3.2923      1.00000
    151       3.3059      1.00000
    152       3.3081      1.00000
    153       3.3834      1.00000
    154       3.3964      1.00000
    155       3.3966      1.00000
    156       3.4434      1.00000
    157       3.4629      1.00000
    158       3.6179      1.00000
    159       3.8637      1.00000
    160       3.8785      1.00000
    161       3.9986      1.00000
    162       4.0109      1.00000
    163       4.0421      1.00000
    164       4.0639      1.00000
    165       4.1046      1.00000
    166       4.1102      1.00000
    167       4.1468      1.00000
    168       4.2290      1.00000
    169       4.2389      1.00000
    170       4.2822      1.00000
    171       4.3306      1.00000
    172       4.3339      1.00000
    173       4.7761      1.00000
    174       4.7847      1.00000
    175       4.8669      1.00000
    176       4.9066      1.00000
    177       5.0826      1.00000
    178       5.1144      1.00000
    179       5.2888      1.00000
    180       5.2904      1.00000
    181       5.2983      1.00000
    182       5.3398      1.00000
    183       5.3697      1.00000
    184       5.3826      1.00000
    185       5.3970      1.00000
    186       5.4402      1.00000
    187       5.4788      1.00000
    188       5.4975      1.00000
    189       5.5100      1.00000
    190       5.5293      1.00000
    191       5.5530      1.00000
    192       5.5599      1.00000
    193       5.5625      1.00000
    194       5.5941      1.00000
    195       5.5979      1.00000
    196       5.6164      1.00000
    197       5.6195      1.00000
    198       5.6269      1.00000
    199       5.6401      1.00000
    200       5.6557      1.00000
    201       5.6612      1.00000
    202       5.6623      1.00000
    203       5.6650      1.00000
    204       5.6899      1.00000
    205       5.7164      1.00000
    206       5.7299      1.00000
    207       5.7363      1.00000
    208       5.7503      1.00000
    209       5.7935      1.00000
    210       5.7975      1.00000
    211       5.8754      1.00000
    212       5.8787      1.00000
    213       5.9268      1.00000
    214       5.9471      1.00000
    215       5.9777      1.00000
    216       5.9994      1.00000
    217       6.1232      1.00000
    218       6.1385      1.00000
    219       6.1589      1.00000
    220       6.1712      1.00000
    221       6.2128      1.00000
    222       6.2820      1.00000
    223       6.3108      1.00000
    224       6.3225      1.00000
    225       6.4900      1.14977
    226       6.7063      1.13211
    227       6.7813      0.92101
    228       6.8971      0.57458
    229       7.0527      0.09032
    230       7.1098      0.04836
    231       7.1142      0.01396
    232       7.1643      0.00592
    233       7.2094     -0.00043
    234       7.2532     -0.00010
    235       7.3260     -0.00014
    236       7.3722     -0.00006
    237       7.3987      0.00000
    238       7.4761      0.00000
    239       7.5043      0.00000
    240       7.5139      0.00000
    241       7.6067      0.00000
    242       7.6097      0.00000
    243       7.6318      0.00000
    244       7.6852      0.00000
    245       7.8467      0.00000
    246       7.8815      0.00000
    247       7.9184      0.00000
    248       7.9970      0.00000
    249       8.0028      0.00000
    250       8.0075      0.00000
    251       8.1255      0.00000
    252       8.1649      0.00000
    253       8.1779      0.00000
    254       8.2818      0.00000
    255       8.2978      0.00000
    256       8.3246      0.00000
    257       9.3988      0.00000
    258       9.5372      0.00000
    259      10.0035      0.00000
    260      10.0191      0.00000
    261      10.1585      0.00000
    262      10.3076      0.00000
    263      10.4550      0.00000
    264      10.4739      0.00000
    265      10.5223      0.00000
    266      10.7276      0.00000
    267      11.0744      0.00000
    268      11.1225      0.00000
    269      11.1687      0.00000
    270      11.4934      0.00000
    271      11.5042      0.00000
    272      11.5692      0.00000
    273      11.5992      0.00000
    274      11.8131      0.00000
    275      11.8211      0.00000
    276      11.8565      0.00000
    277      12.0715      0.00000
    278      12.0832      0.00000
    279      12.2086      0.00000
    280      12.2370      0.00000
    281      12.3963      0.00000
    282      12.5936      0.00000
    283      12.6626      0.00000
    284      12.6771      0.00000
    285      12.7338      0.00000
    286      12.8089      0.00000
    287      12.8150      0.00000
    288      12.8686      0.00000
    289      12.8792      0.00000
    290      12.8924      0.00000
    291      12.8984      0.00000
    292      13.0164      0.00000
    293      13.0615      0.00000
    294      13.1483      0.00000
    295      13.2048      0.00000
    296      13.2449      0.00000
    297      13.2815      0.00000
    298      13.2941      0.00000
    299      13.3324      0.00000
    300      13.3769      0.00000
    301      13.4663      0.00000
    302      13.4947      0.00000
    303      13.6527      0.00000
    304      13.6658      0.00000
    305      13.6858      0.00000
    306      13.7818      0.00000
    307      13.8678      0.00000
    308      13.8892      0.00000
    309      13.9059      0.00000
    310      13.9667      0.00000
    311      14.0263      0.00000
    312      14.1329      0.00000
    313      14.1732      0.00000
    314      14.2319      0.00000
    315      14.2530      0.00000
    316      14.3082      0.00000
    317      14.3794      0.00000
    318      14.4627      0.00000
    319      14.5113      0.00000
    320      14.5292      0.00000
    321      14.7224      0.00000
    322      14.7963      0.00000
    323      14.9062      0.00000
    324      14.9200      0.00000
    325      14.9772      0.00000
    326      14.9785      0.00000
    327      15.1040      0.00000
    328      15.1128      0.00000
    329      15.1856      0.00000
    330      15.1976      0.00000
    331      15.2513      0.00000
    332      15.3160      0.00000
    333      15.4563      0.00000
    334      15.4723      0.00000
    335      15.4741      0.00000
    336      15.4777      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.7478      1.00000
      2     -51.7478      1.00000
      3     -51.7263      1.00000
      4     -51.6782      1.00000
      5     -51.6778      1.00000
      6     -51.6778      1.00000
      7     -51.6769      1.00000
      8     -51.6768      1.00000
      9     -51.6765      1.00000
     10     -51.6621      1.00000
     11     -51.6620      1.00000
     12     -51.6620      1.00000
     13     -51.6516      1.00000
     14     -51.6514      1.00000
     15     -51.6511      1.00000
     16     -51.6510      1.00000
     17     -51.6509      1.00000
     18     -51.6508      1.00000
     19     -51.6503      1.00000
     20     -51.6503      1.00000
     21     -51.6498      1.00000
     22     -51.6481      1.00000
     23     -51.6475      1.00000
     24     -51.6471      1.00000
     25     -51.6461      1.00000
     26     -51.6457      1.00000
     27     -51.6448      1.00000
     28     -51.6444      1.00000
     29     -51.6444      1.00000
     30     -51.6418      1.00000
     31     -51.6417      1.00000
     32     -51.6415      1.00000
     33     -51.6415      1.00000
     34     -51.6384      1.00000
     35     -51.6384      1.00000
     36     -51.6384      1.00000
     37     -51.6383      1.00000
     38     -51.6374      1.00000
     39     -51.6373      1.00000
     40     -51.5950      1.00000
     41     -51.5950      1.00000
     42     -51.5944      1.00000
     43     -51.5944      1.00000
     44     -51.5944      1.00000
     45     -51.5944      1.00000
     46     -51.5287      1.00000
     47     -51.5287      1.00000
     48     -51.5287      1.00000
     49      -8.3642      1.00000
     50      -8.2783      1.00000
     51      -8.2646      1.00000
     52      -8.2446      1.00000
     53      -7.5030      1.00000
     54      -7.5005      1.00000
     55      -7.4822      1.00000
     56      -7.4492      1.00000
     57      -7.0920      1.00000
     58      -7.0687      1.00000
     59      -7.0261      1.00000
     60      -6.9133      1.00000
     61      -6.6407      1.00000
     62      -6.6062      1.00000
     63      -6.6035      1.00000
     64      -6.5809      1.00000
     65      -6.5670      1.00000
     66      -6.5524      1.00000
     67      -6.5123      1.00000
     68      -6.4870      1.00000
     69      -6.4341      1.00000
     70      -6.3979      1.00000
     71      -6.3845      1.00000
     72      -6.3486      1.00000
     73      -6.3314      1.00000
     74      -6.2138      1.00000
     75      -6.1834      1.00000
     76      -6.0956      1.00000
     77      -6.0644      1.00000
     78      -6.0504      1.00000
     79      -5.8817      1.00000
     80      -5.8471      1.00000
     81      -0.7993      1.00000
     82      -0.7044      1.00000
     83      -0.6659      1.00000
     84      -0.4565      1.00000
     85      -0.2836      1.00000
     86      -0.2767      1.00000
     87      -0.2335      1.00000
     88       0.2099      1.00000
     89       0.3144      1.00000
     90       0.3496      1.00000
     91       0.3811      1.00000
     92       0.5556      1.00000
     93       0.6233      1.00000
     94       0.6835      1.00000
     95       0.7258      1.00000
     96       0.7346      1.00000
     97       0.8158      1.00000
     98       0.9015      1.00000
     99       0.9550      1.00000
    100       0.9587      1.00000
    101       1.0701      1.00000
    102       1.1264      1.00000
    103       1.1352      1.00000
    104       1.1772      1.00000
    105       1.2094      1.00000
    106       1.2154      1.00000
    107       1.2358      1.00000
    108       1.2640      1.00000
    109       1.3146      1.00000
    110       1.3823      1.00000
    111       1.5258      1.00000
    112       1.6203      1.00000
    113       1.8923      1.00000
    114       1.9114      1.00000
    115       1.9808      1.00000
    116       1.9847      1.00000
    117       2.0405      1.00000
    118       2.0556      1.00000
    119       2.1283      1.00000
    120       2.1850      1.00000
    121       2.2850      1.00000
    122       2.3094      1.00000
    123       2.4078      1.00000
    124       2.4103      1.00000
    125       2.5173      1.00000
    126       2.5209      1.00000
    127       2.5652      1.00000
    128       2.6058      1.00000
    129       2.6117      1.00000
    130       2.6926      1.00000
    131       2.6940      1.00000
    132       2.6963      1.00000
    133       2.7039      1.00000
    134       2.7150      1.00000
    135       2.7315      1.00000
    136       2.7326      1.00000
    137       2.7543      1.00000
    138       2.7588      1.00000
    139       2.7967      1.00000
    140       2.7986      1.00000
    141       2.8529      1.00000
    142       2.8587      1.00000
    143       2.8785      1.00000
    144       2.9156      1.00000
    145       2.9222      1.00000
    146       2.9896      1.00000
    147       3.0362      1.00000
    148       3.0788      1.00000
    149       3.1285      1.00000
    150       3.2253      1.00000
    151       3.2747      1.00000
    152       3.3025      1.00000
    153       3.3293      1.00000
    154       3.3857      1.00000
    155       3.3987      1.00000
    156       3.5056      1.00000
    157       3.7294      1.00000
    158       3.8252      1.00000
    159       3.8636      1.00000
    160       3.9345      1.00000
    161       3.9619      1.00000
    162       3.9938      1.00000
    163       4.0750      1.00000
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    165       4.1186      1.00000
    166       4.1720      1.00000
    167       4.1921      1.00000
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    169       4.2494      1.00000
    170       4.3249      1.00000
    171       4.3911      1.00000
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    173       4.8346      1.00000
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    175       4.9260      1.00000
    176       4.9558      1.00000
    177       5.1570      1.00000
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    179       5.2077      1.00000
    180       5.2231      1.00000
    181       5.2477      1.00000
    182       5.3145      1.00000
    183       5.3538      1.00000
    184       5.3930      1.00000
    185       5.4053      1.00000
    186       5.4453      1.00000
    187       5.4511      1.00000
    188       5.4646      1.00000
    189       5.5391      1.00000
    190       5.5769      1.00000
    191       5.5777      1.00000
    192       5.5807      1.00000
    193       5.5824      1.00000
    194       5.5865      1.00000
    195       5.6051      1.00000
    196       5.6134      1.00000
    197       5.6201      1.00000
    198       5.6273      1.00000
    199       5.6399      1.00000
    200       5.6403      1.00000
    201       5.6506      1.00000
    202       5.6674      1.00000
    203       5.6703      1.00000
    204       5.6875      1.00000
    205       5.6893      1.00000
    206       5.7088      1.00000
    207       5.7182      1.00000
    208       5.7318      1.00000
    209       5.8011      1.00000
    210       5.8372      1.00000
    211       5.8652      1.00000
    212       5.8824      1.00000
    213       5.8963      1.00000
    214       5.9025      1.00000
    215       5.9270      1.00000
    216       5.9329      1.00000
    217       5.9396      1.00000
    218       5.9605      1.00000
    219       5.9857      1.00000
    220       5.9939      1.00000
    221       6.1910      1.00000
    222       6.2061      1.00000
    223       6.3053      1.00000
    224       6.3135      1.00000
    225       6.9641      0.83625
    226       7.0141      0.55763
    227       7.1205      0.15222
    228       7.1228      0.00972
    229       7.1324      0.01348
    230       7.2456     -0.01679
    231       7.2518     -0.02289
    232       7.3142     -0.01772
    233       7.3283     -0.01356
    234       7.3888     -0.00030
    235       7.4074     -0.00019
    236       7.4669     -0.00008
    237       7.5037      0.00000
    238       7.5431      0.00000
    239       7.5624      0.00000
    240       7.5983      0.00000
    241       7.6013      0.00000
    242       7.6535      0.00000
    243       7.6601      0.00000
    244       7.6812      0.00000
    245       7.6910      0.00000
    246       7.7102      0.00000
    247       7.7256      0.00000
    248       7.7810      0.00000
    249       7.7999      0.00000
    250       7.8477      0.00000
    251       7.8604      0.00000
    252       7.8772      0.00000
    253       8.0196      0.00000
    254       8.1324      0.00000
    255       8.1796      0.00000
    256       8.2066      0.00000
    257       9.5911      0.00000
    258       9.9377      0.00000
    259      10.0339      0.00000
    260      10.0604      0.00000
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    262      10.3784      0.00000
    263      10.4529      0.00000
    264      10.4842      0.00000
    265      10.6630      0.00000
    266      10.6669      0.00000
    267      10.6987      0.00000
    268      10.8497      0.00000
    269      10.9164      0.00000
    270      10.9193      0.00000
    271      11.0760      0.00000
    272      11.1447      0.00000
    273      11.3777      0.00000
    274      11.7162      0.00000
    275      11.7217      0.00000
    276      11.8431      0.00000
    277      11.9494      0.00000
    278      11.9771      0.00000
    279      12.0266      0.00000
    280      12.1881      0.00000
    281      12.2804      0.00000
    282      12.3510      0.00000
    283      12.5499      0.00000
    284      12.5897      0.00000
    285      12.7246      0.00000
    286      12.7561      0.00000
    287      12.8267      0.00000
    288      12.8328      0.00000
    289      12.9001      0.00000
    290      12.9526      0.00000
    291      12.9895      0.00000
    292      13.1010      0.00000
    293      13.1860      0.00000
    294      13.3060      0.00000
    295      13.3113      0.00000
    296      13.3240      0.00000
    297      13.3311      0.00000
    298      13.3389      0.00000
    299      13.3839      0.00000
    300      13.3953      0.00000
    301      13.4137      0.00000
    302      13.4734      0.00000
    303      13.5205      0.00000
    304      13.5301      0.00000
    305      13.7070      0.00000
    306      13.7214      0.00000
    307      13.7464      0.00000
    308      13.7529      0.00000
    309      13.7836      0.00000
    310      13.9509      0.00000
    311      14.0185      0.00000
    312      14.1307      0.00000
    313      14.2048      0.00000
    314      14.2859      0.00000
    315      14.3935      0.00000
    316      14.5155      0.00000
    317      14.6162      0.00000
    318      14.6180      0.00000
    319      14.7289      0.00000
    320      14.7740      0.00000
    321      14.9234      0.00000
    322      14.9694      0.00000
    323      15.0919      0.00000
    324      15.1184      0.00000
    325      15.1396      0.00000
    326      15.1880      0.00000
    327      15.3365      0.00000
    328      15.3439      0.00000
    329      15.3700      0.00000
    330      15.4177      0.00000
    331      15.4417      0.00000
    332      15.5245      0.00000
    333      15.5663      0.00000
    334      15.6019      0.00000
    335      15.7168      0.00000
    336      15.7623      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.7478      1.00000
      2     -51.7478      1.00000
      3     -51.7263      1.00000
      4     -51.6781      1.00000
      5     -51.6779      1.00000
      6     -51.6779      1.00000
      7     -51.6767      1.00000
      8     -51.6767      1.00000
      9     -51.6765      1.00000
     10     -51.6621      1.00000
     11     -51.6621      1.00000
     12     -51.6619      1.00000
     13     -51.6518      1.00000
     14     -51.6511      1.00000
     15     -51.6511      1.00000
     16     -51.6510      1.00000
     17     -51.6510      1.00000
     18     -51.6508      1.00000
     19     -51.6503      1.00000
     20     -51.6503      1.00000
     21     -51.6498      1.00000
     22     -51.6484      1.00000
     23     -51.6471      1.00000
     24     -51.6471      1.00000
     25     -51.6456      1.00000
     26     -51.6456      1.00000
     27     -51.6448      1.00000
     28     -51.6448      1.00000
     29     -51.6445      1.00000
     30     -51.6418      1.00000
     31     -51.6418      1.00000
     32     -51.6415      1.00000
     33     -51.6415      1.00000
     34     -51.6384      1.00000
     35     -51.6384      1.00000
     36     -51.6384      1.00000
     37     -51.6384      1.00000
     38     -51.6374      1.00000
     39     -51.6373      1.00000
     40     -51.5950      1.00000
     41     -51.5950      1.00000
     42     -51.5944      1.00000
     43     -51.5944      1.00000
     44     -51.5944      1.00000
     45     -51.5944      1.00000
     46     -51.5287      1.00000
     47     -51.5287      1.00000
     48     -51.5287      1.00000
     49      -8.2649      1.00000
     50      -8.2520      1.00000
     51      -8.1949      1.00000
     52      -8.1949      1.00000
     53      -7.7715      1.00000
     54      -7.7715      1.00000
     55      -7.6437      1.00000
     56      -7.6058      1.00000
     57      -6.7854      1.00000
     58      -6.7808      1.00000
     59      -6.7808      1.00000
     60      -6.7643      1.00000
     61      -6.6173      1.00000
     62      -6.6173      1.00000
     63      -6.5607      1.00000
     64      -6.5607      1.00000
     65      -6.5499      1.00000
     66      -6.5499      1.00000
     67      -6.5348      1.00000
     68      -6.4717      1.00000
     69      -6.4717      1.00000
     70      -6.4171      1.00000
     71      -6.4068      1.00000
     72      -6.4068      1.00000
     73      -6.3990      1.00000
     74      -6.2654      1.00000
     75      -6.2654      1.00000
     76      -6.0932      1.00000
     77      -6.0932      1.00000
     78      -6.0932      1.00000
     79      -5.9176      1.00000
     80      -5.8693      1.00000
     81      -0.7378      1.00000
     82      -0.6111      1.00000
     83      -0.6111      1.00000
     84      -0.4977      1.00000
     85      -0.3751      1.00000
     86      -0.3751      1.00000
     87       0.0030      1.00000
     88       0.2267      1.00000
     89       0.3476      1.00000
     90       0.3476      1.00000
     91       0.4990      1.00000
     92       0.5098      1.00000
     93       0.5098      1.00000
     94       0.5272      1.00000
     95       0.5279      1.00000
     96       0.5279      1.00000
     97       0.7844      1.00000
     98       0.9570      1.00000
     99       0.9570      1.00000
    100       0.9770      1.00000
    101       1.0553      1.00000
    102       1.0553      1.00000
    103       1.1154      1.00000
    104       1.1154      1.00000
    105       1.1569      1.00000
    106       1.1569      1.00000
    107       1.4325      1.00000
    108       1.4852      1.00000
    109       1.7590      1.00000
    110       1.7590      1.00000
    111       1.7849      1.00000
    112       1.7849      1.00000
    113       1.8124      1.00000
    114       1.8165      1.00000
    115       1.9008      1.00000
    116       1.9742      1.00000
    117       1.9742      1.00000
    118       2.0032      1.00000
    119       2.0032      1.00000
    120       2.0627      1.00000
    121       2.2494      1.00000
    122       2.3578      1.00000
    123       2.3578      1.00000
    124       2.4236      1.00000
    125       2.4236      1.00000
    126       2.4577      1.00000
    127       2.5031      1.00000
    128       2.5031      1.00000
    129       2.5175      1.00000
    130       2.5602      1.00000
    131       2.5602      1.00000
    132       2.5852      1.00000
    133       2.5852      1.00000
    134       2.5853      1.00000
    135       2.5853      1.00000
    136       2.5939      1.00000
    137       2.6235      1.00000
    138       2.7658      1.00000
    139       2.7849      1.00000
    140       2.8124      1.00000
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    142       2.8361      1.00000
    143       2.8897      1.00000
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    145       2.8918      1.00000
    146       2.8918      1.00000
    147       3.0586      1.00000
    148       3.0586      1.00000
    149       3.0643      1.00000
    150       3.0823      1.00000
    151       3.1699      1.00000
    152       3.1699      1.00000
    153       3.3555      1.00000
    154       3.3724      1.00000
    155       3.3724      1.00000
    156       3.6514      1.00000
    157       3.7376      1.00000
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    160       3.8138      1.00000
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    162       4.0436      1.00000
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    164       4.2805      1.00000
    165       4.4980      1.00000
    166       4.5056      1.00000
    167       4.5618      1.00000
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    169       4.8328      1.00000
    170       4.8793      1.00000
    171       4.8793      1.00000
    172       4.9334      1.00000
    173       4.9664      1.00000
    174       4.9664      1.00000
    175       5.0130      1.00000
    176       5.0130      1.00000
    177       5.1252      1.00000
    178       5.1295      1.00000
    179       5.1295      1.00000
    180       5.1732      1.00000
    181       5.1995      1.00000
    182       5.1995      1.00000
    183       5.2014      1.00000
    184       5.2014      1.00000
    185       5.3232      1.00000
    186       5.3406      1.00000
    187       5.3406      1.00000
    188       5.4216      1.00000
    189       5.4803      1.00000
    190       5.4954      1.00000
    191       5.4954      1.00000
    192       5.5561      1.00000
    193       5.5869      1.00000
    194       5.5869      1.00000
    195       5.5952      1.00000
    196       5.5952      1.00000
    197       5.6068      1.00000
    198       5.6163      1.00000
    199       5.6181      1.00000
    200       5.6181      1.00000
    201       5.6257      1.00000
    202       5.6257      1.00000
    203       5.6575      1.00000
    204       5.6577      1.00000
    205       5.7427      1.00000
    206       5.7427      1.00000
    207       5.7665      1.00000
    208       5.7854      1.00000
    209       5.7854      1.00000
    210       5.8827      1.00000
    211       5.8957      1.00000
    212       5.9029      1.00000
    213       5.9029      1.00000
    214       5.9228      1.00000
    215       5.9228      1.00000
    216       5.9359      1.00000
    217       5.9359      1.00000
    218       5.9440      1.00000
    219       5.9440      1.00000
    220       5.9689      1.00000
    221       5.9837      1.00000
    222       5.9990      1.00000
    223       5.9990      1.00000
    224       6.0894      1.00000
    225       7.0116      0.64704
    226       7.0116      0.47469
    227       7.0583      0.23534
    228       7.0583      0.13916
    229       7.1651      0.00252
    230       7.1864      0.00949
    231       7.2712     -0.02781
    232       7.4141     -0.03095
    233       7.4141     -0.02461
    234       7.4198     -0.00037
    235       7.4198     -0.00025
    236       7.4456     -0.00009
    237       7.4456      0.00000
    238       7.5412      0.00000
    239       7.5681      0.00000
    240       7.5803      0.00000
    241       7.5803      0.00000
    242       7.6818      0.00000
    243       7.6818      0.00000
    244       7.7319      0.00000
    245       7.8250      0.00000
    246       7.8270      0.00000
    247       7.8270      0.00000
    248       7.9349      0.00000
    249       8.0834      0.00000
    250       8.0834      0.00000
    251       8.1220      0.00000
    252       8.1911      0.00000
    253       8.2353      0.00000
    254       8.2353      0.00000
    255       8.2795      0.00000
    256       8.2795      0.00000
    257       8.9627      0.00000
    258       9.5970      0.00000
    259       9.5970      0.00000
    260       9.8828      0.00000
    261       9.9418      0.00000
    262      10.2042      0.00000
    263      10.2042      0.00000
    264      10.2495      0.00000
    265      10.2772      0.00000
    266      10.2772      0.00000
    267      10.4654      0.00000
    268      10.8413      0.00000
    269      10.8413      0.00000
    270      10.9204      0.00000
    271      10.9204      0.00000
    272      11.1426      0.00000
    273      11.2279      0.00000
    274      11.2279      0.00000
    275      11.6463      0.00000
    276      11.6463      0.00000
    277      11.6629      0.00000
    278      11.7166      0.00000
    279      11.7586      0.00000
    280      11.9305      0.00000
    281      12.0494      0.00000
    282      12.0494      0.00000
    283      12.0997      0.00000
    284      12.0997      0.00000
    285      12.3890      0.00000
    286      12.4132      0.00000
    287      12.6592      0.00000
    288      12.6592      0.00000
    289      12.8561      0.00000
    290      12.8561      0.00000
    291      13.2739      0.00000
    292      13.2739      0.00000
    293      13.4072      0.00000
    294      13.4325      0.00000
    295      13.4583      0.00000
    296      13.4583      0.00000
    297      13.4907      0.00000
    298      13.5459      0.00000
    299      13.5844      0.00000
    300      13.6702      0.00000
    301      13.6702      0.00000
    302      13.7231      0.00000
    303      13.7231      0.00000
    304      13.8290      0.00000
    305      13.8290      0.00000
    306      13.9567      0.00000
    307      14.0770      0.00000
    308      14.5831      0.00000
    309      14.5831      0.00000
    310      14.6385      0.00000
    311      14.6591      0.00000
    312      14.6591      0.00000
    313      14.6914      0.00000
    314      14.6914      0.00000
    315      14.6922      0.00000
    316      14.6922      0.00000
    317      14.7847      0.00000
    318      14.8931      0.00000
    319      15.0053      0.00000
    320      15.0053      0.00000
    321      15.0642      0.00000
    322      15.1088      0.00000
    323      15.1088      0.00000
    324      15.1573      0.00000
    325      15.2537      0.00000
    326      15.2537      0.00000
    327      15.2991      0.00000
    328      15.5957      0.00000
    329      15.6502      0.00000
    330      15.6502      0.00000
    331      15.6599      0.00000
    332      15.6725      0.00000
    333      15.6725      0.00000
    334      15.8955      0.00000
    335      16.0089      0.00000
    336      16.0089      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6682      1.00000
      2     -51.6676      1.00000
      3     -51.6676      1.00000
      4     -51.6666      1.00000
      5     -51.6666      1.00000
      6     -51.6661      1.00000
      7     -51.6339      1.00000
      8     -51.6339      1.00000
      9     -51.6305      1.00000
     10     -51.6305      1.00000
     11     -51.6304      1.00000
     12     -51.6304      1.00000
     13     -51.6276      1.00000
     14     -51.6272      1.00000
     15     -51.6272      1.00000
     16     -51.6266      1.00000
     17     -51.6266      1.00000
     18     -51.6262      1.00000
     19     -51.6224      1.00000
     20     -51.6216      1.00000
     21     -51.6216      1.00000
     22     -51.6205      1.00000
     23     -51.6205      1.00000
     24     -51.6199      1.00000
     25     -51.6165      1.00000
     26     -51.6165      1.00000
     27     -51.6164      1.00000
     28     -51.6164      1.00000
     29     -51.6151      1.00000
     30     -51.6150      1.00000
     31     -51.5733      1.00000
     32     -51.5733      1.00000
     33     -51.5728      1.00000
     34     -51.5728      1.00000
     35     -51.5727      1.00000
     36     -51.5727      1.00000
     37     -51.5112      1.00000
     38     -51.5003      1.00000
     39     -51.5003      1.00000
     40     -51.4036      1.00000
     41     -51.4036      1.00000
     42     -51.4036      1.00000
     43     -51.3978      1.00000
     44     -51.3978      1.00000
     45     -51.3978      1.00000
     46     -51.1902      1.00000
     47     -51.1902      1.00000
     48     -51.1902      1.00000
     49      -8.7517      1.00000
     50      -7.9114      1.00000
     51      -7.8689      1.00000
     52      -7.8689      1.00000
     53      -7.8342      1.00000
     54      -7.8178      1.00000
     55      -7.8178      1.00000
     56      -7.1604      1.00000
     57      -6.8902      1.00000
     58      -6.8902      1.00000
     59      -6.8894      1.00000
     60      -6.8894      1.00000
     61      -6.7520      1.00000
     62      -6.7469      1.00000
     63      -6.7469      1.00000
     64      -6.7467      1.00000
     65      -6.7190      1.00000
     66      -6.7190      1.00000
     67      -6.4786      1.00000
     68      -6.4549      1.00000
     69      -6.4549      1.00000
     70      -6.4349      1.00000
     71      -6.3511      1.00000
     72      -6.3511      1.00000
     73      -6.2325      1.00000
     74      -6.1817      1.00000
     75      -6.1226      1.00000
     76      -6.1226      1.00000
     77      -5.9743      1.00000
     78      -5.9425      1.00000
     79      -5.9425      1.00000
     80      -5.7558      1.00000
     81      -1.5385      1.00000
     82      -0.7046      1.00000
     83      -0.4731      1.00000
     84      -0.2192      1.00000
     85      -0.2192      1.00000
     86       0.0906      1.00000
     87       0.0906      1.00000
     88       0.1327      1.00000
     89       0.1327      1.00000
     90       0.1474      1.00000
     91       0.4799      1.00000
     92       0.4915      1.00000
     93       0.4915      1.00000
     94       0.6432      1.00000
     95       0.6432      1.00000
     96       0.9254      1.00000
     97       0.9435      1.00000
     98       0.9435      1.00000
     99       1.0711      1.00000
    100       1.0711      1.00000
    101       1.0814      1.00000
    102       1.1588      1.00000
    103       1.1588      1.00000
    104       1.2016      1.00000
    105       1.3473      1.00000
    106       1.6552      1.00000
    107       1.6552      1.00000
    108       1.8320      1.00000
    109       1.8320      1.00000
    110       1.8467      1.00000
    111       1.8624      1.00000
    112       1.9593      1.00000
    113       1.9593      1.00000
    114       1.9652      1.00000
    115       1.9652      1.00000
    116       1.9865      1.00000
    117       2.0139      1.00000
    118       2.0321      1.00000
    119       2.0321      1.00000
    120       2.0372      1.00000
    121       2.0401      1.00000
    122       2.0401      1.00000
    123       2.1198      1.00000
    124       2.1209      1.00000
    125       2.1862      1.00000
    126       2.1862      1.00000
    127       2.2535      1.00000
    128       2.3287      1.00000
    129       2.3287      1.00000
    130       2.3731      1.00000
    131       2.3731      1.00000
    132       2.4875      1.00000
    133       2.4875      1.00000
    134       2.5595      1.00000
    135       2.5595      1.00000
    136       2.8998      1.00000
    137       2.8998      1.00000
    138       2.9051      1.00000
    139       2.9361      1.00000
    140       2.9382      1.00000
    141       2.9751      1.00000
    142       3.0134      1.00000
    143       3.0134      1.00000
    144       3.0475      1.00000
    145       3.0475      1.00000
    146       3.1261      1.00000
    147       3.1294      1.00000
    148       3.1294      1.00000
    149       3.1513      1.00000
    150       3.1513      1.00000
    151       3.1856      1.00000
    152       3.2745      1.00000
    153       3.3594      1.00000
    154       3.3594      1.00000
    155       3.3705      1.00000
    156       3.3705      1.00000
    157       3.3998      1.00000
    158       3.6582      1.00000
    159       3.8460      1.00000
    160       3.9775      1.00000
    161       3.9775      1.00000
    162       4.1093      1.00000
    163       4.1093      1.00000
    164       4.1712      1.00000
    165       4.1870      1.00000
    166       4.1870      1.00000
    167       4.2619      1.00000
    168       4.4663      1.00000
    169       4.5744      1.00000
    170       4.5744      1.00000
    171       4.6782      1.00000
    172       4.7048      1.00000
    173       4.7048      1.00000
    174       4.8304      1.00000
    175       4.8304      1.00000
    176       4.8552      1.00000
    177       5.1393      1.00000
    178       5.1393      1.00000
    179       5.1497      1.00000
    180       5.1643      1.00000
    181       5.1643      1.00000
    182       5.3157      1.00000
    183       5.3157      1.00000
    184       5.3331      1.00000
    185       5.3590      1.00000
    186       5.5687      1.00000
    187       5.5961      1.00000
    188       5.5961      1.00000
    189       5.6275      1.00000
    190       5.6314      1.00000
    191       5.6326      1.00000
    192       5.6326      1.00000
    193       5.6584      1.00000
    194       5.6584      1.00000
    195       5.6691      1.00000
    196       5.6691      1.00000
    197       5.6826      1.00000
    198       5.7202      1.00000
    199       5.7202      1.00000
    200       5.7261      1.00000
    201       5.7261      1.00000
    202       5.7334      1.00000
    203       5.7462      1.00000
    204       5.7574      1.00000
    205       5.7750      1.00000
    206       5.8112      1.00000
    207       5.8112      1.00000
    208       5.8444      1.00000
    209       5.8444      1.00000
    210       5.9196      1.00000
    211       5.9196      1.00000
    212       6.0194      1.00000
    213       6.0230      1.00000
    214       6.0230      1.00000
    215       6.0757      1.00000
    216       6.0904      1.00000
    217       6.1236      1.00000
    218       6.1236      1.00000
    219       6.2527      1.00000
    220       6.2527      1.00000
    221       6.3607      1.00000
    222       6.3827      1.00000
    223       6.3827      1.00000
    224       6.3856      1.00000
    225       6.4309      1.18335
    226       6.5460      1.20327
    227       6.6249      1.10810
    228       6.6249      1.16270
    229       6.6890      0.55990
    230       6.6890      0.47653
    231       6.8013      0.20573
    232       6.8083      0.13285
    233       6.8083      0.12190
    234       6.9514      0.00000
    235       6.9514      0.00000
    236       6.9555      0.00000
    237       8.0046      0.00000
    238       8.0046      0.00000
    239       8.0177      0.00000
    240       8.0177      0.00000
    241       8.0282      0.00000
    242       8.0798      0.00000
    243       8.0798      0.00000
    244       8.0894      0.00000
    245       8.1518      0.00000
    246       8.1519      0.00000
    247       8.2050      0.00000
    248       8.2203      0.00000
    249       8.2203      0.00000
    250       8.2314      0.00000
    251       8.2314      0.00000
    252       8.3755      0.00000
    253       8.3755      0.00000
    254       8.4502      0.00000
    255       8.4502      0.00000
    256       8.4562      0.00000
    257       8.6467      0.00000
    258       9.1007      0.00000
    259       9.2885      0.00000
    260       9.2885      0.00000
    261       9.8205      0.00000
    262      10.7626      0.00000
    263      10.7626      0.00000
    264      10.9957      0.00000
    265      10.9957      0.00000
    266      11.0258      0.00000
    267      11.2115      0.00000
    268      11.2115      0.00000
    269      11.2439      0.00000
    270      11.4323      0.00000
    271      11.5558      0.00000
    272      11.5558      0.00000
    273      11.5948      0.00000
    274      11.5948      0.00000
    275      11.7811      0.00000
    276      11.9846      0.00000
    277      12.1471      0.00000
    278      12.1647      0.00000
    279      12.1647      0.00000
    280      12.2439      0.00000
    281      12.2439      0.00000
    282      12.4153      0.00000
    283      12.6139      0.00000
    284      12.6226      0.00000
    285      12.6226      0.00000
    286      12.6508      0.00000
    287      12.7027      0.00000
    288      12.7027      0.00000
    289      12.9681      0.00000
    290      12.9681      0.00000
    291      12.9901      0.00000
    292      12.9901      0.00000
    293      13.0470      0.00000
    294      13.0856      0.00000
    295      13.0862      0.00000
    296      13.0862      0.00000
    297      13.1942      0.00000
    298      13.1942      0.00000
    299      13.3101      0.00000
    300      13.3538      0.00000
    301      13.4145      0.00000
    302      13.4145      0.00000
    303      13.4948      0.00000
    304      13.6660      0.00000
    305      13.6660      0.00000
    306      13.7689      0.00000
    307      13.7974      0.00000
    308      13.7974      0.00000
    309      14.3532      0.00000
    310      14.3532      0.00000
    311      14.3550      0.00000
    312      14.5917      0.00000
    313      14.5917      0.00000
    314      14.8271      0.00000
    315      14.8271      0.00000
    316      14.8420      0.00000
    317      14.9035      0.00000
    318      14.9132      0.00000
    319      14.9885      0.00000
    320      14.9885      0.00000
    321      15.0093      0.00000
    322      15.0093      0.00000
    323      15.1905      0.00000
    324      15.2386      0.00000
    325      15.3844      0.00000
    326      15.3892      0.00000
    327      15.4403      0.00000
    328      15.4403      0.00000
    329      15.4496      0.00000
    330      15.4496      0.00000
    331      15.5553      0.00000
    332      15.5553      0.00000
    333      15.6057      0.00000
    334      15.6259      0.00000
    335      15.6809      0.00000
    336      15.6895      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6682      1.00000
      2     -51.6677      1.00000
      3     -51.6676      1.00000
      4     -51.6666      1.00000
      5     -51.6666      1.00000
      6     -51.6661      1.00000
      7     -51.6339      1.00000
      8     -51.6339      1.00000
      9     -51.6305      1.00000
     10     -51.6305      1.00000
     11     -51.6304      1.00000
     12     -51.6304      1.00000
     13     -51.6274      1.00000
     14     -51.6273      1.00000
     15     -51.6272      1.00000
     16     -51.6266      1.00000
     17     -51.6266      1.00000
     18     -51.6262      1.00000
     19     -51.6223      1.00000
     20     -51.6216      1.00000
     21     -51.6216      1.00000
     22     -51.6205      1.00000
     23     -51.6204      1.00000
     24     -51.6200      1.00000
     25     -51.6165      1.00000
     26     -51.6165      1.00000
     27     -51.6164      1.00000
     28     -51.6164      1.00000
     29     -51.6151      1.00000
     30     -51.6151      1.00000
     31     -51.5733      1.00000
     32     -51.5733      1.00000
     33     -51.5727      1.00000
     34     -51.5727      1.00000
     35     -51.5727      1.00000
     36     -51.5727      1.00000
     37     -51.5112      1.00000
     38     -51.5003      1.00000
     39     -51.5003      1.00000
     40     -51.4036      1.00000
     41     -51.4036      1.00000
     42     -51.4036      1.00000
     43     -51.3978      1.00000
     44     -51.3978      1.00000
     45     -51.3978      1.00000
     46     -51.1902      1.00000
     47     -51.1902      1.00000
     48     -51.1902      1.00000
     49      -8.5365      1.00000
     50      -8.4644      1.00000
     51      -7.8408      1.00000
     52      -7.8383      1.00000
     53      -7.8311      1.00000
     54      -7.7800      1.00000
     55      -7.2886      1.00000
     56      -7.2783      1.00000
     57      -7.1283      1.00000
     58      -7.1172      1.00000
     59      -7.0424      1.00000
     60      -6.9042      1.00000
     61      -6.7209      1.00000
     62      -6.6731      1.00000
     63      -6.6684      1.00000
     64      -6.6095      1.00000
     65      -6.6018      1.00000
     66      -6.5834      1.00000
     67      -6.5632      1.00000
     68      -6.4167      1.00000
     69      -6.4067      1.00000
     70      -6.3937      1.00000
     71      -6.3173      1.00000
     72      -6.2993      1.00000
     73      -6.2892      1.00000
     74      -6.2151      1.00000
     75      -6.1841      1.00000
     76      -6.0965      1.00000
     77      -6.0542      1.00000
     78      -5.9587      1.00000
     79      -5.9093      1.00000
     80      -5.8123      1.00000
     81      -1.0336      1.00000
     82      -0.9196      1.00000
     83      -0.5421      1.00000
     84      -0.3255      1.00000
     85      -0.1074      1.00000
     86       0.0663      1.00000
     87       0.0670      1.00000
     88       0.1855      1.00000
     89       0.2116      1.00000
     90       0.2567      1.00000
     91       0.2722      1.00000
     92       0.3354      1.00000
     93       0.4331      1.00000
     94       0.4469      1.00000
     95       0.4734      1.00000
     96       0.6565      1.00000
     97       0.7560      1.00000
     98       0.9533      1.00000
     99       1.1057      1.00000
    100       1.1197      1.00000
    101       1.1338      1.00000
    102       1.1930      1.00000
    103       1.3490      1.00000
    104       1.3829      1.00000
    105       1.4063      1.00000
    106       1.4179      1.00000
    107       1.5093      1.00000
    108       1.5111      1.00000
    109       1.5529      1.00000
    110       1.6175      1.00000
    111       1.7708      1.00000
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    228       6.9528      0.22489
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    333      15.4665      0.00000
    334      15.4796      0.00000
    335      15.4848      0.00000
    336      15.4889      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
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      2     -51.6677      1.00000
      3     -51.6676      1.00000
      4     -51.6666      1.00000
      5     -51.6666      1.00000
      6     -51.6661      1.00000
      7     -51.6339      1.00000
      8     -51.6339      1.00000
      9     -51.6305      1.00000
     10     -51.6304      1.00000
     11     -51.6304      1.00000
     12     -51.6304      1.00000
     13     -51.6274      1.00000
     14     -51.6273      1.00000
     15     -51.6272      1.00000
     16     -51.6266      1.00000
     17     -51.6266      1.00000
     18     -51.6262      1.00000
     19     -51.6223      1.00000
     20     -51.6217      1.00000
     21     -51.6216      1.00000
     22     -51.6205      1.00000
     23     -51.6204      1.00000
     24     -51.6200      1.00000
     25     -51.6165      1.00000
     26     -51.6165      1.00000
     27     -51.6164      1.00000
     28     -51.6164      1.00000
     29     -51.6151      1.00000
     30     -51.6151      1.00000
     31     -51.5733      1.00000
     32     -51.5733      1.00000
     33     -51.5727      1.00000
     34     -51.5727      1.00000
     35     -51.5727      1.00000
     36     -51.5727      1.00000
     37     -51.5112      1.00000
     38     -51.5003      1.00000
     39     -51.5003      1.00000
     40     -51.4036      1.00000
     41     -51.4036      1.00000
     42     -51.4036      1.00000
     43     -51.3978      1.00000
     44     -51.3978      1.00000
     45     -51.3978      1.00000
     46     -51.1902      1.00000
     47     -51.1902      1.00000
     48     -51.1902      1.00000
     49      -8.3615      1.00000
     50      -8.2745      1.00000
     51      -8.2616      1.00000
     52      -8.2396      1.00000
     53      -7.5012      1.00000
     54      -7.4973      1.00000
     55      -7.4793      1.00000
     56      -7.4469      1.00000
     57      -7.0868      1.00000
     58      -7.0637      1.00000
     59      -7.0214      1.00000
     60      -6.9069      1.00000
     61      -6.6359      1.00000
     62      -6.6008      1.00000
     63      -6.5998      1.00000
     64      -6.5774      1.00000
     65      -6.5641      1.00000
     66      -6.5496      1.00000
     67      -6.5091      1.00000
     68      -6.4835      1.00000
     69      -6.4274      1.00000
     70      -6.3933      1.00000
     71      -6.3828      1.00000
     72      -6.3454      1.00000
     73      -6.3263      1.00000
     74      -6.2043      1.00000
     75      -6.1733      1.00000
     76      -6.0843      1.00000
     77      -6.0517      1.00000
     78      -6.0423      1.00000
     79      -5.8785      1.00000
     80      -5.8474      1.00000
     81      -0.7851      1.00000
     82      -0.6958      1.00000
     83      -0.6547      1.00000
     84      -0.4466      1.00000
     85      -0.2745      1.00000
     86      -0.2687      1.00000
     87      -0.2089      1.00000
     88       0.2222      1.00000
     89       0.3211      1.00000
     90       0.3577      1.00000
     91       0.3871      1.00000
     92       0.5621      1.00000
     93       0.6304      1.00000
     94       0.6928      1.00000
     95       0.7359      1.00000
     96       0.7418      1.00000
     97       0.8270      1.00000
     98       0.9141      1.00000
     99       0.9624      1.00000
    100       0.9658      1.00000
    101       1.0872      1.00000
    102       1.1402      1.00000
    103       1.1517      1.00000
    104       1.2030      1.00000
    105       1.2210      1.00000
    106       1.2231      1.00000
    107       1.2460      1.00000
    108       1.2734      1.00000
    109       1.3283      1.00000
    110       1.3928      1.00000
    111       1.5345      1.00000
    112       1.6330      1.00000
    113       1.9102      1.00000
    114       1.9442      1.00000
    115       2.0052      1.00000
    116       2.0056      1.00000
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    124       2.4338      1.00000
    125       2.5320      1.00000
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    128       2.6207      1.00000
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    130       2.7149      1.00000
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    133       2.7377      1.00000
    134       2.7490      1.00000
    135       2.7523      1.00000
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    138       2.8000      1.00000
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    146       3.0404      1.00000
    147       3.0524      1.00000
    148       3.1078      1.00000
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    150       3.2369      1.00000
    151       3.2939      1.00000
    152       3.3169      1.00000
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    154       3.4099      1.00000
    155       3.4267      1.00000
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    162       4.0036      1.00000
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    182       5.3432      1.00000
    183       5.3966      1.00000
    184       5.4321      1.00000
    185       5.4465      1.00000
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    187       5.4914      1.00000
    188       5.4948      1.00000
    189       5.5966      1.00000
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    191       5.6000      1.00000
    192       5.6085      1.00000
    193       5.6088      1.00000
    194       5.6218      1.00000
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    196       5.6539      1.00000
    197       5.6746      1.00000
    198       5.6796      1.00000
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    200       5.6934      1.00000
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    202       5.7025      1.00000
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    206       5.7584      1.00000
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    208       5.7744      1.00000
    209       5.8636      1.00000
    210       5.8675      1.00000
    211       5.9046      1.00000
    212       5.9063      1.00000
    213       5.9378      1.00000
    214       5.9602      1.00000
    215       5.9678      1.00000
    216       5.9829      1.00000
    217       6.0211      1.00000
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    220       6.0384      1.00000
    221       6.2355      1.00000
    222       6.2424      1.00000
    223       6.3342      1.00000
    224       6.3535      1.00000
    225       7.1156      0.28039
    226       7.1876      0.02648
    227       7.2360     -0.04937
    228       7.2472     -0.06592
    229       7.3004     -0.02564
    230       7.3043     -0.01700
    231       7.3407     -0.01513
    232       7.3995     -0.00958
    233       7.4110     -0.00849
    234       7.4408     -0.00000
    235       7.4848     -0.00000
    236       7.5020      0.00000
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    242       7.6948      0.00000
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    259      10.0536      0.00000
    260      10.0843      0.00000
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    263      10.5045      0.00000
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    266      10.6895      0.00000
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    268      10.8695      0.00000
    269      10.9306      0.00000
    270      10.9395      0.00000
    271      11.1016      0.00000
    272      11.1564      0.00000
    273      11.3986      0.00000
    274      11.7336      0.00000
    275      11.7348      0.00000
    276      11.8876      0.00000
    277      11.9687      0.00000
    278      12.0010      0.00000
    279      12.0580      0.00000
    280      12.2094      0.00000
    281      12.2969      0.00000
    282      12.4071      0.00000
    283      12.5733      0.00000
    284      12.6033      0.00000
    285      12.7542      0.00000
    286      12.7774      0.00000
    287      12.8340      0.00000
    288      12.8474      0.00000
    289      12.9130      0.00000
    290      12.9677      0.00000
    291      13.0012      0.00000
    292      13.1121      0.00000
    293      13.1962      0.00000
    294      13.3184      0.00000
    295      13.3289      0.00000
    296      13.3342      0.00000
    297      13.3465      0.00000
    298      13.3516      0.00000
    299      13.3935      0.00000
    300      13.4068      0.00000
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    302      13.4915      0.00000
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    305      13.7198      0.00000
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    307      13.7595      0.00000
    308      13.7634      0.00000
    309      13.7994      0.00000
    310      13.9667      0.00000
    311      14.0297      0.00000
    312      14.1429      0.00000
    313      14.2226      0.00000
    314      14.2936      0.00000
    315      14.4068      0.00000
    316      14.5333      0.00000
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    318      14.6289      0.00000
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    320      14.7841      0.00000
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    323      15.1056      0.00000
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    326      15.1972      0.00000
    327      15.3503      0.00000
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    329      15.3817      0.00000
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    333      15.5751      0.00000
    334      15.6180      0.00000
    335      15.7355      0.00000
    336      15.7735      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6681      1.00000
      2     -51.6677      1.00000
      3     -51.6677      1.00000
      4     -51.6666      1.00000
      5     -51.6666      1.00000
      6     -51.6661      1.00000
      7     -51.6340      1.00000
      8     -51.6339      1.00000
      9     -51.6305      1.00000
     10     -51.6305      1.00000
     11     -51.6304      1.00000
     12     -51.6304      1.00000
     13     -51.6276      1.00000
     14     -51.6272      1.00000
     15     -51.6272      1.00000
     16     -51.6266      1.00000
     17     -51.6266      1.00000
     18     -51.6262      1.00000
     19     -51.6224      1.00000
     20     -51.6216      1.00000
     21     -51.6216      1.00000
     22     -51.6205      1.00000
     23     -51.6205      1.00000
     24     -51.6199      1.00000
     25     -51.6165      1.00000
     26     -51.6165      1.00000
     27     -51.6164      1.00000
     28     -51.6164      1.00000
     29     -51.6151      1.00000
     30     -51.6150      1.00000
     31     -51.5734      1.00000
     32     -51.5733      1.00000
     33     -51.5728      1.00000
     34     -51.5728      1.00000
     35     -51.5727      1.00000
     36     -51.5727      1.00000
     37     -51.5112      1.00000
     38     -51.5003      1.00000
     39     -51.5003      1.00000
     40     -51.4036      1.00000
     41     -51.4036      1.00000
     42     -51.4036      1.00000
     43     -51.3978      1.00000
     44     -51.3978      1.00000
     45     -51.3978      1.00000
     46     -51.1902      1.00000
     47     -51.1902      1.00000
     48     -51.1902      1.00000
     49      -8.2630      1.00000
     50      -8.2483      1.00000
     51      -8.1912      1.00000
     52      -8.1912      1.00000
     53      -7.7683      1.00000
     54      -7.7683      1.00000
     55      -7.6401      1.00000
     56      -7.5991      1.00000
     57      -6.7808      1.00000
     58      -6.7776      1.00000
     59      -6.7776      1.00000
     60      -6.7626      1.00000
     61      -6.6115      1.00000
     62      -6.6115      1.00000
     63      -6.5582      1.00000
     64      -6.5582      1.00000
     65      -6.5469      1.00000
     66      -6.5469      1.00000
     67      -6.5314      1.00000
     68      -6.4677      1.00000
     69      -6.4677      1.00000
     70      -6.4086      1.00000
     71      -6.4049      1.00000
     72      -6.4049      1.00000
     73      -6.3974      1.00000
     74      -6.2520      1.00000
     75      -6.2520      1.00000
     76      -6.0826      1.00000
     77      -6.0821      1.00000
     78      -6.0821      1.00000
     79      -5.9156      1.00000
     80      -5.8697      1.00000
     81      -0.7214      1.00000
     82      -0.6017      1.00000
     83      -0.6017      1.00000
     84      -0.4880      1.00000
     85      -0.3677      1.00000
     86      -0.3677      1.00000
     87       0.0261      1.00000
     88       0.2367      1.00000
     89       0.3606      1.00000
     90       0.3606      1.00000
     91       0.5068      1.00000
     92       0.5139      1.00000
     93       0.5139      1.00000
     94       0.5333      1.00000
     95       0.5377      1.00000
     96       0.5377      1.00000
     97       0.7950      1.00000
     98       0.9657      1.00000
     99       0.9657      1.00000
    100       0.9825      1.00000
    101       1.0741      1.00000
    102       1.0741      1.00000
    103       1.1227      1.00000
    104       1.1227      1.00000
    105       1.1727      1.00000
    106       1.1727      1.00000
    107       1.4439      1.00000
    108       1.4880      1.00000
    109       1.7639      1.00000
    110       1.7639      1.00000
    111       1.8183      1.00000
    112       1.8219      1.00000
    113       1.8379      1.00000
    114       1.8379      1.00000
    115       1.9421      1.00000
    116       1.9873      1.00000
    117       1.9873      1.00000
    118       2.0100      1.00000
    119       2.0100      1.00000
    120       2.0746      1.00000
    121       2.2606      1.00000
    122       2.3854      1.00000
    123       2.3854      1.00000
    124       2.4341      1.00000
    125       2.4341      1.00000
    126       2.4671      1.00000
    127       2.5248      1.00000
    128       2.5420      1.00000
    129       2.5420      1.00000
    130       2.5688      1.00000
    131       2.5688      1.00000
    132       2.5924      1.00000
    133       2.5924      1.00000
    134       2.6051      1.00000
    135       2.6376      1.00000
    136       2.6541      1.00000
    137       2.6541      1.00000
    138       2.8369      1.00000
    139       2.8486      1.00000
    140       2.8552      1.00000
    141       2.8552      1.00000
    142       2.8799      1.00000
    143       2.8989      1.00000
    144       2.8989      1.00000
    145       2.9481      1.00000
    146       2.9481      1.00000
    147       3.0654      1.00000
    148       3.0654      1.00000
    149       3.0703      1.00000
    150       3.0932      1.00000
    151       3.1983      1.00000
    152       3.1983      1.00000
    153       3.3789      1.00000
    154       3.3810      1.00000
    155       3.3810      1.00000
    156       3.6547      1.00000
    157       3.7524      1.00000
    158       3.7867      1.00000
    159       3.7867      1.00000
    160       3.8451      1.00000
    161       3.8451      1.00000
    162       4.0671      1.00000
    163       4.0671      1.00000
    164       4.3200      1.00000
    165       4.5043      1.00000
    166       4.5071      1.00000
    167       4.5663      1.00000
    168       4.5663      1.00000
    169       4.8381      1.00000
    170       4.8894      1.00000
    171       4.8894      1.00000
    172       4.9442      1.00000
    173       5.0125      1.00000
    174       5.0125      1.00000
    175       5.0218      1.00000
    176       5.0218      1.00000
    177       5.1985      1.00000
    178       5.1991      1.00000
    179       5.1991      1.00000
    180       5.2143      1.00000
    181       5.2143      1.00000
    182       5.2374      1.00000
    183       5.2542      1.00000
    184       5.2542      1.00000
    185       5.3502      1.00000
    186       5.3502      1.00000
    187       5.4204      1.00000
    188       5.4335      1.00000
    189       5.5324      1.00000
    190       5.5324      1.00000
    191       5.5689      1.00000
    192       5.5720      1.00000
    193       5.5965      1.00000
    194       5.5965      1.00000
    195       5.6266      1.00000
    196       5.6288      1.00000
    197       5.6288      1.00000
    198       5.6612      1.00000
    199       5.6670      1.00000
    200       5.6911      1.00000
    201       5.6911      1.00000
    202       5.7148      1.00000
    203       5.7148      1.00000
    204       5.7233      1.00000
    205       5.7945      1.00000
    206       5.7945      1.00000
    207       5.8181      1.00000
    208       5.8181      1.00000
    209       5.8321      1.00000
    210       5.8910      1.00000
    211       5.9049      1.00000
    212       5.9307      1.00000
    213       5.9307      1.00000
    214       5.9522      1.00000
    215       5.9522      1.00000
    216       5.9795      1.00000
    217       5.9810      1.00000
    218       5.9810      1.00000
    219       6.0077      1.00000
    220       6.0077      1.00000
    221       6.0717      1.00000
    222       6.0717      1.00000
    223       6.0891      1.00000
    224       6.1122      1.00000
    225       7.1682      0.12949
    226       7.1682      0.03946
    227       7.2122     -0.02511
    228       7.2405     -0.04058
    229       7.2405     -0.01185
    230       7.3206     -0.02243
    231       7.3649     -0.01833
    232       7.4365     -0.01315
    233       7.4365     -0.01154
    234       7.5008     -0.00000
    235       7.5008     -0.00000
    236       7.5619      0.00000
    237       7.5894      0.00000
    238       7.5894      0.00000
    239       7.5973      0.00000
    240       7.5973      0.00000
    241       7.6231      0.00000
    242       7.6987      0.00000
    243       7.6987      0.00000
    244       7.7463      0.00000
    245       7.8709      0.00000
    246       7.8709      0.00000
    247       7.9024      0.00000
    248       7.9523      0.00000
    249       8.1503      0.00000
    250       8.1503      0.00000
    251       8.1663      0.00000
    252       8.2494      0.00000
    253       8.2494      0.00000
    254       8.2727      0.00000
    255       8.3095      0.00000
    256       8.3095      0.00000
    257       9.0017      0.00000
    258       9.6141      0.00000
    259       9.6141      0.00000
    260       9.9293      0.00000
    261       9.9692      0.00000
    262      10.2166      0.00000
    263      10.2166      0.00000
    264      10.2681      0.00000
    265      10.3238      0.00000
    266      10.3238      0.00000
    267      10.5045      0.00000
    268      10.8566      0.00000
    269      10.8566      0.00000
    270      10.9431      0.00000
    271      10.9431      0.00000
    272      11.1608      0.00000
    273      11.2790      0.00000
    274      11.2790      0.00000
    275      11.6604      0.00000
    276      11.6604      0.00000
    277      11.6866      0.00000
    278      11.7266      0.00000
    279      11.7724      0.00000
    280      11.9534      0.00000
    281      12.0638      0.00000
    282      12.0638      0.00000
    283      12.1067      0.00000
    284      12.1067      0.00000
    285      12.4008      0.00000
    286      12.4186      0.00000
    287      12.6762      0.00000
    288      12.6762      0.00000
    289      12.8695      0.00000
    290      12.8695      0.00000
    291      13.3142      0.00000
    292      13.3142      0.00000
    293      13.4143      0.00000
    294      13.4479      0.00000
    295      13.4786      0.00000
    296      13.4786      0.00000
    297      13.5167      0.00000
    298      13.5527      0.00000
    299      13.5940      0.00000
    300      13.6774      0.00000
    301      13.6774      0.00000
    302      13.7333      0.00000
    303      13.7333      0.00000
    304      13.8533      0.00000
    305      13.8533      0.00000
    306      13.9688      0.00000
    307      14.0901      0.00000
    308      14.6054      0.00000
    309      14.6054      0.00000
    310      14.6465      0.00000
    311      14.6719      0.00000
    312      14.6719      0.00000
    313      14.7028      0.00000
    314      14.7028      0.00000
    315      14.7054      0.00000
    316      14.7054      0.00000
    317      14.7974      0.00000
    318      14.9083      0.00000
    319      15.0148      0.00000
    320      15.0148      0.00000
    321      15.0821      0.00000
    322      15.1351      0.00000
    323      15.1351      0.00000
    324      15.1678      0.00000
    325      15.2616      0.00000
    326      15.2616      0.00000
    327      15.3030      0.00000
    328      15.6087      0.00000
    329      15.6676      0.00000
    330      15.6724      0.00000
    331      15.6724      0.00000
    332      15.6855      0.00000
    333      15.6855      0.00000
    334      15.9176      0.00000
    335      16.0170      0.00000
    336      16.0171      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.502  14.494  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 14.494  24.707  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.000  -0.001   5.731   0.000   0.000  16.468   0.000   0.000
 -0.000  -0.001   0.000   5.731   0.000   0.000  16.468   0.000
 -0.000  -0.001   0.000   0.000   5.731   0.000   0.000  16.468
 pseudopotential strength for first ion, spin component:           2
  8.502  14.493  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 14.493  24.706  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.000  -0.000   5.731   0.000   0.000  16.467   0.000   0.000
 -0.000  -0.000   0.000   5.731   0.000   0.000  16.467   0.000
 -0.001  -0.001   0.000   0.000   5.731   0.000   0.000  16.467
 total augmentation occupancy for first ion, spin component:           1
  3.666  -1.017   0.003   0.003   0.001  -0.000  -0.000  -0.000
 -1.017   0.337  -0.000  -0.000   0.001   0.000   0.000  -0.000
  0.003  -0.000   1.214  -0.008  -0.013  -0.086   0.001   0.001
  0.003  -0.000  -0.008   1.214  -0.013   0.001  -0.086   0.001
  0.001   0.001  -0.013  -0.013   1.211   0.001   0.001  -0.086
 -0.000   0.000  -0.086   0.001   0.001   0.007  -0.000  -0.000
 -0.000   0.000   0.001  -0.086   0.001  -0.000   0.007  -0.000
 -0.000  -0.000   0.001   0.001  -0.086  -0.000  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.011  -0.004  -0.002  -0.002   0.001   0.000   0.000  -0.000
 -0.004   0.002  -0.001  -0.001   0.001  -0.000  -0.000  -0.000
 -0.002  -0.001   0.005   0.002  -0.003  -0.000  -0.000   0.000
 -0.002  -0.001   0.002   0.005  -0.003  -0.000  -0.000   0.000
  0.001   0.001  -0.003  -0.003   0.005   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.387   0.359   0.000   0.746
    2        0.387   0.359   0.000   0.746
    3        0.386   0.359   0.000   0.745
    4        0.387   0.359   0.000   0.746
    5        0.387   0.359   0.000   0.746
    6        0.386   0.359   0.000   0.745
    7        0.408   0.263   0.000   0.671
    8        0.420   6.528   7.366  14.314
    9        0.417   6.517   7.396  14.330
   10        0.417   6.518   7.383  14.318
   11        0.411   6.507   7.424  14.342
   12        0.403   6.476   7.485  14.364
   13        0.417   6.518   7.383  14.318
   14        0.420   6.527   7.419  14.367
   15        0.416   6.517   7.464  14.397
   16        0.417   6.517   7.396  14.330
   17        0.420   6.527   7.440  14.388
   18        0.420   6.528   7.366  14.314
   19        0.402   6.481   7.408  14.290
   20        0.420   6.527   7.419  14.367
   21        0.420   6.527   7.440  14.388
   22        0.416   6.517   7.464  14.397
   23        0.400   6.488   7.365  14.254
   24        1.343   2.333   0.000   3.677
   25        1.328   2.385   0.000   3.713
   26        1.358   2.294   0.000   3.653
   27        1.328   2.379   0.000   3.706
   28        1.344   2.331   0.000   3.676
   29        1.328   2.383   0.000   3.711
   30        1.340   2.349   0.000   3.690
   31        1.358   2.294   0.000   3.653
   32        1.327   2.386   0.000   3.713
   33        1.327   2.386   0.000   3.713
   34        1.327   2.384   0.000   3.711
   35        1.328   2.387   0.000   3.715
   36        1.328   2.379   0.000   3.706
   37        1.343   2.333   0.000   3.677
   38        1.329   2.386   0.000   3.715
   39        1.327   2.384   0.000   3.711
   40        1.328   2.383   0.000   3.711
   41        1.327   2.386   0.000   3.713
   42        1.327   2.387   0.000   3.714
   43        1.344   2.331   0.000   3.676
   44        1.328   2.387   0.000   3.715
   45        1.327   2.386   0.000   3.713
   46        1.328   2.388   0.000   3.717
   47        1.327   2.387   0.000   3.714
   48        1.328   2.389   0.000   3.717
   49        1.327   2.386   0.000   3.713
   50        1.328   2.385   0.000   3.713
   51        1.327   2.386   0.000   3.713
   52        1.340   2.349   0.000   3.690
   53        1.329   2.386   0.000   3.715
   54        1.328   2.389   0.000   3.717
   55        1.328   2.388   0.000   3.717
--------------------------------------------------
tot         52.003 182.505 118.617 353.125
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.002   0.000   0.003
    2        0.001   0.002   0.000   0.003
    3        0.000   0.001   0.000   0.002
    4        0.001   0.002   0.000   0.003
    5        0.001   0.002   0.000   0.003
    6        0.000   0.001   0.000   0.002
    7        0.008   0.013   0.000   0.021
    8       -0.000   0.000   0.012   0.011
    9       -0.000   0.000   0.012   0.012
   10       -0.000   0.000   0.019   0.019
   11        0.001   0.001   0.197   0.198
   12        0.001   0.002   0.234   0.238
   13       -0.000   0.000   0.019   0.019
   14       -0.000  -0.000   0.014   0.014
   15       -0.000   0.000   0.014   0.014
   16       -0.000   0.000   0.012   0.012
   17       -0.000  -0.000   0.022   0.022
   18       -0.000   0.000   0.012   0.011
   19        0.001   0.004   0.214   0.219
   20       -0.000  -0.000   0.014   0.014
   21       -0.000  -0.000   0.022   0.022
   22       -0.000   0.000   0.014   0.014
   23        0.001   0.004   0.262   0.267
   24        0.002   0.003   0.000   0.006
   25        0.001  -0.001   0.000   0.001
   26        0.000  -0.002   0.000  -0.002
   27        0.002  -0.003   0.000  -0.001
   28        0.002   0.001   0.000   0.004
   29        0.001  -0.001   0.000   0.001
   30        0.002   0.008   0.000   0.010
   31        0.000  -0.002   0.000  -0.002
   32        0.002  -0.002   0.000  -0.001
   33        0.001  -0.003   0.000  -0.001
   34        0.001  -0.002   0.000  -0.001
   35        0.001   0.000   0.000   0.001
   36        0.002  -0.003   0.000  -0.001
   37        0.002   0.003   0.000   0.006
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.002   0.000  -0.001
   40        0.001  -0.001   0.000   0.001
   41        0.000  -0.000   0.000   0.000
   42        0.002  -0.002   0.000  -0.001
   43        0.002   0.001   0.000   0.004
   44        0.001   0.000   0.000   0.001
   45        0.002  -0.002   0.000  -0.001
   46        0.002  -0.001   0.000   0.001
   47        0.002  -0.002   0.000  -0.001
   48        0.002  -0.001   0.000   0.000
   49        0.000  -0.000   0.000   0.000
   50        0.001  -0.001   0.000   0.001
   51        0.001  -0.003   0.000  -0.001
   52        0.002   0.008   0.000   0.010
   53        0.001  -0.000   0.000   0.001
   54        0.002  -0.001   0.000   0.000
   55        0.002  -0.001   0.000   0.001
--------------------------------------------------
tot          0.058   0.024   1.093   1.175
 
    CHARGE:  cpu time    0.5100: real time    0.5133
    FORLOC:  cpu time    0.0125: real time    0.0125
    FORNL :  cpu time    2.0871: real time    2.0999
    STRESS:  cpu time    6.1732: real time    6.2101
    FORCOR:  cpu time    0.0868: real time    0.0873
    FORHAR:  cpu time    0.0212: real time    0.0213
    MIXING:  cpu time    0.0061: real time    0.0061
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1269.90712  1269.90712  1269.90712
  Ewald   -9891.59688 -9891.59688 -9891.59688   209.28066  -209.28066   209.28066
  Hartree  7586.63925  7586.63925  7586.63925   134.22523  -134.22523   134.22523
  E(xc)   -2319.72488 -2319.72488 -2319.72488     0.12693    -0.12693     0.12693
  Local   -5074.35640 -5074.35640 -5074.35640  -339.48258   339.48258  -339.48258
  n-local  1919.58624  1923.93986  1928.77762     0.28963     0.03375     0.00286
  augment  1768.88041  1768.88041  1768.88041    -0.69349     0.69348    -0.69348
  Kinetic  4718.23173  4737.34445  4744.24524    -4.06892     5.10137    -4.51394
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.87632    -2.87632    -2.87632    -1.01841     1.01841    -1.01841
  in kB      -5.20433    -5.20433    -5.20433    -1.84267     1.84267    -1.84267
  external pressure =       -5.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      885.49
      direct lattice vectors                 reciprocal lattice vectors
     9.602725095  0.000000000  0.000000000     0.104137106  0.000000000  0.000000000
     0.000000000  9.602725095  0.000000000     0.000000000  0.104137106  0.000000000
     0.000000000  0.000000000  9.602725095     0.000000000  0.000000000  0.104137106

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.206E+01 -.164E+01 -.164E+01   0.216E+01 0.170E+01 0.170E+01   -.535E-01 -.350E-01 -.350E-01   -.304E-04 0.449E-05 0.449E-05
   0.206E+01 0.164E+01 0.164E+01   -.216E+01 -.170E+01 -.170E+01   0.535E-01 0.350E-01 0.350E-01   0.304E-04 -.449E-05 -.449E-05
   0.164E+01 -.164E+01 0.206E+01   -.170E+01 0.170E+01 -.216E+01   0.350E-01 -.350E-01 0.535E-01   -.449E-05 0.449E-05 0.304E-04
   0.164E+01 0.206E+01 -.164E+01   -.170E+01 -.216E+01 0.170E+01   0.350E-01 0.535E-01 -.350E-01   -.449E-05 0.304E-04 0.449E-05
   -.164E+01 -.206E+01 0.164E+01   0.170E+01 0.216E+01 -.170E+01   -.350E-01 -.535E-01 0.350E-01   0.449E-05 -.304E-04 -.449E-05
   -.164E+01 0.164E+01 -.206E+01   0.170E+01 -.170E+01 0.216E+01   -.350E-01 0.350E-01 -.535E-01   0.449E-05 -.449E-05 -.304E-04
   -.186E-12 0.795E-12 -.104E-11   0.333E-14 -.200E-14 -.160E-13   -.890E-26 -.141E-25 -.342E-25   -.546E-13 -.170E-13 -.438E-13
   0.483E-07 0.106E+02 -.106E+02   -.533E-13 -.921E+01 0.921E+01   -.120E-18 -.143E+01 0.143E+01   -.453E-12 0.293E-04 -.293E-04
   -.266E+02 -.689E+01 0.266E+02   0.267E+02 0.425E+01 -.267E+02   -.151E+00 0.258E+01 0.151E+00   -.121E-03 0.785E-04 0.121E-03
   0.266E+02 -.266E+02 0.689E+01   -.267E+02 0.267E+02 -.425E+01   0.151E+00 -.151E+00 -.258E+01   0.121E-03 -.121E-03 -.785E-04
   -.962E-11 0.415E-10 0.716E-11   -.604E-13 0.147E-13 -.711E-14   0.415E-24 0.627E-27 0.866E-24   0.326E-12 0.894E-13 0.269E-12
   0.316E-11 -.577E-12 0.196E-10   0.355E-14 -.369E-13 -.249E-13   -.229E-24 0.676E-24 0.367E-24   -.161E-12 -.313E-12 0.258E-12
   -.266E+02 0.266E+02 -.689E+01   0.267E+02 -.267E+02 0.425E+01   -.151E+00 0.151E+00 0.258E+01   -.121E-03 0.121E-03 0.785E-04
   -.106E+02 0.399E-07 -.106E+02   0.921E+01 -.668E-13 0.921E+01   0.143E+01 -.746E-20 0.143E+01   -.293E-04 0.437E-12 -.293E-04
   0.689E+01 0.266E+02 0.266E+02   -.425E+01 -.267E+02 -.267E+02   -.258E+01 0.151E+00 0.151E+00   -.785E-04 0.121E-03 0.121E-03
   0.266E+02 0.689E+01 -.266E+02   -.267E+02 -.425E+01 0.267E+02   0.151E+00 -.258E+01 -.151E+00   0.121E-03 -.785E-04 -.121E-03
   -.106E+02 -.106E+02 0.388E-05   0.921E+01 0.921E+01 0.114E-12   0.143E+01 0.143E+01 0.809E-19   -.293E-04 -.293E-04 0.511E-12
   -.483E-07 -.106E+02 0.106E+02   -.140E-12 0.921E+01 -.921E+01   0.113E-19 0.143E+01 -.143E+01   -.391E-12 -.293E-04 0.293E-04
   0.293E-11 0.331E-11 0.174E-10   0.839E-13 -.229E-13 -.110E-12   -.534E-25 0.361E-24 -.866E-26   0.157E-13 -.797E-13 0.405E-12
   0.106E+02 -.399E-07 0.106E+02   -.921E+01 -.213E-13 -.921E+01   -.143E+01 -.174E-18 -.143E+01   0.293E-04 0.534E-13 0.293E-04
   0.106E+02 0.106E+02 -.388E-05   -.921E+01 -.921E+01 0.639E-13   -.143E+01 -.143E+01 -.684E-18   0.293E-04 0.293E-04 0.170E-12
   -.689E+01 -.266E+02 -.266E+02   0.425E+01 0.267E+02 0.267E+02   0.258E+01 -.151E+00 -.151E+00   0.785E-04 -.121E-03 -.121E-03
   0.813E-11 0.300E-10 0.344E-10   -.586E-13 0.194E-12 0.199E-12   -.352E-24 -.816E-24 0.534E-24   0.399E-12 0.480E-13 0.433E-12
   -.208E+03 -.174E+03 0.208E+03   0.210E+03 0.175E+03 -.210E+03   -.230E+01 -.527E+00 0.230E+01   -.169E-04 0.857E-04 0.169E-04
   0.192E+03 -.192E+03 0.193E+03   -.192E+03 0.192E+03 -.193E+03   0.496E-01 -.496E-01 -.174E+00   -.365E-04 0.365E-04 0.830E-04
   0.214E+03 -.214E+03 -.214E+03   -.218E+03 0.218E+03 0.218E+03   0.338E+01 -.338E+01 -.338E+01   -.247E-04 0.247E-04 0.247E-04
   -.193E+03 -.192E+03 -.192E+03   0.193E+03 0.192E+03 0.192E+03   0.174E+00 -.496E-01 -.496E-01   -.830E-04 0.365E-04 0.365E-04
   -.208E+03 0.208E+03 -.174E+03   0.210E+03 -.210E+03 0.175E+03   -.230E+01 0.230E+01 -.527E+00   -.169E-04 0.169E-04 0.857E-04
   0.192E+03 0.193E+03 -.192E+03   -.192E+03 -.193E+03 0.192E+03   0.496E-01 -.174E+00 -.496E-01   -.365E-04 0.830E-04 0.365E-04
   0.174E+03 0.208E+03 0.208E+03   -.175E+03 -.210E+03 -.210E+03   0.527E+00 0.230E+01 0.230E+01   -.857E-04 0.169E-04 0.169E-04
   -.214E+03 0.214E+03 0.214E+03   0.218E+03 -.218E+03 -.218E+03   -.338E+01 0.338E+01 0.338E+01   0.247E-04 -.247E-04 -.247E-04
   -.184E+03 -.182E+03 0.192E+03   0.184E+03 0.182E+03 -.192E+03   -.107E-01 0.121E+00 -.273E+00   0.948E-04 0.119E-03 0.580E-04
   -.182E+03 -.192E+03 -.184E+03   0.182E+03 0.192E+03 0.184E+03   0.121E+00 0.273E+00 -.107E-01   0.119E-03 -.580E-04 0.948E-04
   -.184E+03 0.192E+03 -.182E+03   0.184E+03 -.192E+03 0.182E+03   -.107E-01 -.273E+00 0.121E+00   0.948E-04 0.580E-04 0.119E-03
   -.187E+03 0.188E+03 0.187E+03   0.187E+03 -.187E+03 -.187E+03   -.100E+00 -.652E+00 0.100E+00   0.230E-04 -.744E-04 -.230E-04
   0.193E+03 0.192E+03 0.192E+03   -.193E+03 -.192E+03 -.192E+03   -.174E+00 0.496E-01 0.496E-01   0.830E-04 -.365E-04 -.365E-04
   0.208E+03 0.174E+03 -.208E+03   -.210E+03 -.175E+03 0.210E+03   0.230E+01 0.527E+00 -.230E+01   0.169E-04 -.857E-04 -.169E-04
   0.188E+03 -.187E+03 -.187E+03   -.187E+03 0.187E+03 0.187E+03   -.652E+00 -.100E+00 -.100E+00   -.744E-04 0.230E-04 0.230E-04
   0.184E+03 -.192E+03 0.182E+03   -.184E+03 0.192E+03 -.182E+03   0.107E-01 0.273E+00 -.121E+00   -.948E-04 -.580E-04 -.119E-03
   -.192E+03 -.193E+03 0.192E+03   0.192E+03 0.193E+03 -.192E+03   -.496E-01 0.174E+00 0.496E-01   0.365E-04 -.830E-04 -.365E-04
   -.187E+03 0.187E+03 0.188E+03   0.187E+03 -.187E+03 -.187E+03   -.100E+00 0.100E+00 -.652E+00   0.230E-04 -.230E-04 -.744E-04
   0.182E+03 0.184E+03 0.192E+03   -.182E+03 -.184E+03 -.192E+03   -.121E+00 0.107E-01 -.273E+00   -.119E-03 -.948E-04 0.580E-04
   0.208E+03 -.208E+03 0.174E+03   -.210E+03 0.210E+03 -.175E+03   0.230E+01 -.230E+01 0.527E+00   0.169E-04 -.169E-04 -.857E-04
   0.187E+03 -.188E+03 -.187E+03   -.187E+03 0.187E+03 0.187E+03   0.100E+00 0.652E+00 -.100E+00   -.230E-04 0.744E-04 0.230E-04
   0.184E+03 0.182E+03 -.192E+03   -.184E+03 -.182E+03 0.192E+03   0.107E-01 -.121E+00 0.273E+00   -.948E-04 -.119E-03 -.580E-04
   -.192E+03 0.184E+03 -.182E+03   0.192E+03 -.184E+03 0.182E+03   0.273E+00 0.107E-01 0.121E+00   -.580E-04 -.948E-04 0.119E-03
   -.182E+03 -.184E+03 -.192E+03   0.182E+03 0.184E+03 0.192E+03   0.121E+00 -.107E-01 0.273E+00   0.119E-03 0.948E-04 -.580E-04
   -.192E+03 -.182E+03 0.184E+03   0.192E+03 0.182E+03 -.184E+03   0.273E+00 0.121E+00 0.107E-01   -.580E-04 0.119E-03 -.948E-04
   0.187E+03 -.187E+03 -.188E+03   -.187E+03 0.187E+03 0.187E+03   0.100E+00 -.100E+00 0.652E+00   -.230E-04 0.230E-04 0.744E-04
   -.192E+03 0.192E+03 -.193E+03   0.192E+03 -.192E+03 0.193E+03   -.496E-01 0.496E-01 0.174E+00   0.365E-04 -.365E-04 -.830E-04
   0.182E+03 0.192E+03 0.184E+03   -.182E+03 -.192E+03 -.184E+03   -.121E+00 -.273E+00 0.107E-01   -.119E-03 0.580E-04 -.948E-04
   -.174E+03 -.208E+03 -.208E+03   0.175E+03 0.210E+03 0.210E+03   -.527E+00 -.230E+01 -.230E+01   0.857E-04 -.169E-04 -.169E-04
   -.188E+03 0.187E+03 0.187E+03   0.187E+03 -.187E+03 -.187E+03   0.652E+00 0.100E+00 0.100E+00   0.744E-04 -.230E-04 -.230E-04
   0.192E+03 0.182E+03 -.184E+03   -.192E+03 -.182E+03 0.184E+03   -.273E+00 -.121E+00 -.107E-01   0.580E-04 -.119E-03 0.948E-04
   0.192E+03 -.184E+03 0.182E+03   -.192E+03 0.184E+03 -.182E+03   -.273E+00 -.107E-01 -.121E+00   0.580E-04 0.948E-04 -.119E-03
 -----------------------------------------------------------------------------------------------
   -.346E-11 -.448E-11 -.211E-09   0.171E-12 0.284E-13 -.313E-12   0.389E-15 -.375E-15 0.486E-15   0.348E-11 -.316E-12 0.302E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00232      0.00160      0.00160         0.050381      0.026471      0.026471
      2.39836      7.20044      7.20044        -0.050381     -0.026471     -0.026471
      4.79976      0.00160      4.79904        -0.026471      0.026471     -0.050381
      4.79976      4.79904      0.00160        -0.026471     -0.050381      0.026471
      7.20365      2.40301      7.20044         0.026471      0.050381     -0.026471
      7.20365      7.20044      2.40301         0.026471     -0.026471      0.050381
      1.20034      3.60102      3.60102        -0.000000      0.000000      0.000000
      1.20034      1.19775      6.00430        -0.000000     -0.042900      0.042900
      8.39088      8.38563      6.01321        -0.040632     -0.059212      0.040632
      3.61253      1.18884      8.41914         0.040632     -0.040632      0.059212
      6.00170      8.40238      8.40238        -0.000000      0.000000      0.000000
      1.20034      3.60102      8.40238        -0.000000      0.000000      0.000000
      8.39088      6.01321      8.38563        -0.040632      0.040632     -0.059212
      3.60361      3.60102      6.00430         0.042900      0.000000      0.042900
      6.01846      6.01321      6.01321         0.059212      0.040632      0.040632
      3.61253      8.41914      1.18884         0.040632      0.059212     -0.040632
      3.60361      6.00430      3.60102         0.042900      0.042900      0.000000
      1.20034      6.00430      1.19775        -0.000000      0.042900     -0.042900
      1.20034      8.40238      3.60102        -0.000000      0.000000      0.000000
      8.39979      3.60102      1.19775        -0.042900      0.000000     -0.042900
      8.39979      1.19775      3.60102        -0.042900     -0.042900      0.000000
      5.98495      1.18884      1.18884        -0.059212     -0.040632     -0.040632
      6.00170      3.60102      3.60102        -0.000000      0.000000      0.000000
      1.05889      1.11043      3.74247        -0.166298      0.530876      0.166298
      6.13541      8.26868      6.13186        -0.009696      0.009696      0.034018
      3.74006      1.06130      1.06130         0.097938     -0.097938     -0.097938
      8.27223      8.26868      8.26868        -0.034018      0.009696      0.009696
      1.05889      3.74247      1.11043        -0.166298      0.166298      0.530876
      6.13541      6.13186      8.26868        -0.009696      0.034018      0.009696
      3.69093      3.74247      3.74247        -0.530876      0.166298      0.166298
      8.26334      6.14075      6.14075        -0.097938      0.097938      0.097938
      1.06803      5.86867      8.53077        -0.056586     -0.031678     -0.055354
      3.46799      8.27400      3.46871        -0.031678      0.055354     -0.056586
      1.06803      8.53077      5.86867        -0.056586     -0.055354     -0.031678
      3.46815      6.12652      1.33322         0.016377     -0.014456     -0.016377
      3.73118      8.53609      8.53609         0.034018     -0.009696     -0.009696
      1.34179      6.09161      3.45957         0.166298     -0.530876     -0.166298
      3.72584      5.86883      5.86883        -0.014456      0.016377      0.016377
      1.33265      8.27400      1.33337         0.056586      0.055354      0.031678
      5.86800      1.07018      8.53609         0.009696     -0.034018     -0.009696
      3.46815      1.33322      6.12652         0.016377     -0.016377     -0.014456
      8.53542      3.73334      8.53077         0.031678      0.056586     -0.055354
      1.34179      3.45957      6.09161         0.166298     -0.166298     -0.530876
      8.53526      1.07552      5.86883        -0.016377      0.014456      0.016377
      1.33265      1.33337      8.27400         0.056586      0.031678      0.055354
      5.87332      3.73334      5.86867         0.055354      0.056586     -0.031678
      3.46799      3.46871      8.27400        -0.031678     -0.056586      0.055354
      5.87332      5.86867      3.73334         0.055354     -0.031678      0.056586
      8.53526      5.86883      1.07552        -0.016377      0.016377      0.014456
      5.86800      8.53609      1.07018         0.009696     -0.009696     -0.034018
      8.53542      8.53077      3.73334         0.031678     -0.055354      0.056586
      8.31247      3.45957      3.45957         0.530876     -0.166298     -0.166298
      8.27756      1.33322      1.33322         0.014456     -0.016377     -0.016377
      6.13009      1.33337      3.46871        -0.055354      0.031678     -0.056586
      6.13009      3.46871      1.33337        -0.055354     -0.056586      0.031678
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.91083570 eV

  energy  without entropy=     -299.91083570  energy(sigma->0) =     -299.91083570
 
 d Force = 0.2502386E+00[ 0.173E+00, 0.327E+00]  d Energy = 0.2302951E+00 0.199E-01
 d Force =-0.2126884E+02[-0.254E+02,-0.171E+02]  d Ewald  =-0.2127237E+02 0.353E-02


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


    POTLOK:  cpu time    0.1027: real time    0.1032


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


 Steepest descent step on ions:
 trial-energy change:   -0.230295  1 .order   -0.250239   -0.327351   -0.173126
  (g-gl).g = 0.327E+00      g.g   = 0.327E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.327E+00   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   2.12256  (harmonic =   2.12256) maximal distance =0.08443302
 next E    =  -300.027951   (d E  =  -0.34741)


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


    WAVPRE:  cpu time    0.0202: real time    0.0223
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.9026: real time    0.9080
     LOOP+:  cpu time  324.5212: real time  326.6979


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


    POTLOK:  cpu time    0.0929: real time    0.1039
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.4008: real time   10.4644
 BZINTS: Fermi energy:  6.944583;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.376293
       DOS:  cpu time    0.0061: real time    0.0061
    CHARGE:  cpu time    0.5097: real time    0.5125
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   11.0270: real time   11.1046

 eigenvalue-minimisations  :  6624
 total energy-change (2. order) : 0.9382007E+00  (-0.3052647E+01)
 number of electron     452.9999759 magnetization       1.5024729
 augmentation part      132.0084369 magnetization       0.8959534

 Broyden mixing:
  rms(total) = 0.35897E+00    rms(broyden)= 0.35773E+00
  rms(prec ) = 0.38752E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29640.94231957
  -Hartree energ DENC   =    -22790.84836218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.29966814
  PAW double counting   =     63072.88401522   -65916.54361237
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.82801177
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -298.97264047 eV

  energy without entropy =     -298.97264047  energy(sigma->0) =     -298.97264047


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




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


    POTLOK:  cpu time    0.0971: real time    0.0989
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.3735: real time   10.4382
 BZINTS: Fermi energy:  6.957175;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.443025
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5068: real time    0.5098
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time   10.9972: real time   11.0667

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) :-0.1147254E+01  (-0.1072766E+01)
 number of electron     452.9999766 magnetization       1.5301757
 augmentation part      132.0156578 magnetization       0.9428275

 Broyden mixing:
  rms(total) = 0.51044E+00    rms(broyden)= 0.51020E+00
  rms(prec ) = 0.73231E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3917
  0.3917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29640.94231957
  -Hartree energ DENC   =    -22791.09277176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.36339083
  PAW double counting   =     63308.34784750   -66152.26455473
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.53746884
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.11989451 eV

  energy without entropy =     -300.11989451  energy(sigma->0) =     -300.11989451


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




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


    POTLOK:  cpu time    0.0909: real time    0.0957
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.3939: real time   10.4585
 BZINTS: Fermi energy:  6.929128;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.326518
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5053: real time    0.5086
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time   11.0100: real time   11.0827

 eigenvalue-minimisations  :  6576
 total energy-change (2. order) : 0.5950337E-01  (-0.2297065E+00)
 number of electron     452.9999755 magnetization       1.6243383
 augmentation part      131.9826529 magnetization       0.8625817

 Broyden mixing:
  rms(total) = 0.51459E+00    rms(broyden)= 0.51403E+00
  rms(prec ) = 0.73096E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4433
  0.7475  0.1391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29640.94231957
  -Hartree energ DENC   =    -22791.57001682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37102908
  PAW double counting   =     63299.06449426   -66143.14762622
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.84193394
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.06039115 eV

  energy without entropy =     -300.06039115  energy(sigma->0) =     -300.06039115


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




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


    POTLOK:  cpu time    0.0921: real time    0.0967
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.0090: real time   10.0714
 BZINTS: Fermi energy:  6.953618;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.378047
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5046: real time    0.5083
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   10.6258: real time   10.6966

 eigenvalue-minimisations  :  6288
 total energy-change (2. order) : 0.1036603E+00  (-0.5658321E-01)
 number of electron     452.9999759 magnetization       1.6758411
 augmentation part      131.9913235 magnetization       0.9560831

 Broyden mixing:
  rms(total) = 0.14887E+00    rms(broyden)= 0.14865E+00
  rms(prec ) = 0.18382E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4046
  0.6989  0.3611  0.1537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29640.94231957
  -Hartree energ DENC   =    -22792.01090645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.38827907
  PAW double counting   =     63279.35891550   -66123.52495031
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.23173120
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.95673089 eV

  energy without entropy =     -299.95673089  energy(sigma->0) =     -299.95673089


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




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


    POTLOK:  cpu time    0.0978: real time    0.1076
    SETDIJ:  cpu time    0.0140: real time    0.0141
     EDDAV:  cpu time   10.6062: real time   10.6750
 BZINTS: Fermi energy:  6.945575;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.371616
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5034: real time    0.5072
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   11.2284: real time   11.3109

 eigenvalue-minimisations  :  6720
 total energy-change (2. order) : 0.6797205E-02  (-0.6387938E-02)
 number of electron     452.9999761 magnetization       1.8616780
 augmentation part      131.9943922 magnetization       1.1143645

 Broyden mixing:
  rms(total) = 0.13830E+00    rms(broyden)= 0.13826E+00
  rms(prec ) = 0.16855E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4698
  0.7453  0.7453  0.1401  0.2485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29640.94231957
  -Hartree energ DENC   =    -22791.99773893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.38980208
  PAW double counting   =     63268.90693319   -66113.03585979
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.27673274
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94993369 eV

  energy without entropy =     -299.94993369  energy(sigma->0) =     -299.94993369


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




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


    POTLOK:  cpu time    0.0960: real time    0.0972
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.5747: real time   10.6424
 BZINTS: Fermi energy:  6.948495;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.370961
       DOS:  cpu time    0.0043: real time    0.0043
    CHARGE:  cpu time    0.5050: real time    0.5081
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time   11.1958: real time   11.2679

 eigenvalue-minimisations  :  6720
 total energy-change (2. order) : 0.1717406E-02  (-0.3119708E-02)
 number of electron     452.9999760 magnetization       2.0867395
 augmentation part      132.0051995 magnetization       1.2943242

 Broyden mixing:
  rms(total) = 0.81672E-01    rms(broyden)= 0.81624E-01
  rms(prec ) = 0.98022E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7643
  1.6462  1.1833  0.6448  0.1442  0.2031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29640.94231957
  -Hartree energ DENC   =    -22792.09222800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.40310124
  PAW double counting   =     63238.84527384   -66082.87360938
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.29441646
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94821628 eV

  energy without entropy =     -299.94821628  energy(sigma->0) =     -299.94821628


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




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


    POTLOK:  cpu time    0.0913: real time    0.0963
    SETDIJ:  cpu time    0.0129: real time    0.0129
     EDDAV:  cpu time   10.4431: real time   10.5104
 BZINTS: Fermi energy:  6.945591;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.355946
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5043: real time    0.5074
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   11.0592: real time   11.1346

 eigenvalue-minimisations  :  6576
 total energy-change (2. order) :-0.2288855E-02  (-0.4549563E-02)
 number of electron     452.9999759 magnetization       2.1800781
 augmentation part      131.9802516 magnetization       1.3659192

 Broyden mixing:
  rms(total) = 0.12016E+00    rms(broyden)= 0.12010E+00
  rms(prec ) = 0.17121E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7208
  2.0121  1.0717  0.6324  0.1441  0.1969  0.2678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29640.94231957
  -Hartree energ DENC   =    -22792.91448429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.44087963
  PAW double counting   =     63218.36705242   -66062.47182487
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.43579051
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.95050513 eV

  energy without entropy =     -299.95050513  energy(sigma->0) =     -299.95050513


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




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


    POTLOK:  cpu time    0.0958: real time    0.0977
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.2421: real time   10.3137
 BZINTS: Fermi energy:  6.948371;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.365072
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5043: real time    0.5077
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time   10.8629: real time   10.9399

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) : 0.5042074E-02  (-0.4718738E-02)
 number of electron     452.9999761 magnetization       2.3324076
 augmentation part      131.9892339 magnetization       1.4965157

 Broyden mixing:
  rms(total) = 0.34606E-01    rms(broyden)= 0.34473E-01
  rms(prec ) = 0.41580E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7834
  2.4846  0.8298  0.8298  0.8371  0.2026  0.1443  0.1557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29640.94231957
  -Hartree energ DENC   =    -22792.83742304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.44468926
  PAW double counting   =     63211.83664654   -66055.91126936
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.54176895
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94546306 eV

  energy without entropy =     -299.94546306  energy(sigma->0) =     -299.94546306


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




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


    POTLOK:  cpu time    0.0907: real time    0.0952
    SETDIJ:  cpu time    0.0129: real time    0.0129
     EDDAV:  cpu time   10.3878: real time   10.4553
 BZINTS: Fermi energy:  6.944813;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.361095
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5040: real time    0.5074
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time   11.0030: real time   11.0786

 eigenvalue-minimisations  :  6576
 total energy-change (2. order) : 0.1508267E-02  (-0.2548130E-03)
 number of electron     452.9999760 magnetization       2.4168367
 augmentation part      132.0258312 magnetization       1.5600686

 Broyden mixing:
  rms(total) = 0.21274E-01    rms(broyden)= 0.21252E-01
  rms(prec ) = 0.24834E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8671
  2.7757  1.1221  1.1221  0.8159  0.5965  0.2030  0.1442  0.1569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29640.94231957
  -Hartree energ DENC   =    -22791.97333468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.43148607
  PAW double counting   =     63206.42737071   -66050.37493259
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.51820681
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94395479 eV

  energy without entropy =     -299.94395479  energy(sigma->0) =     -299.94395479


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




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


    POTLOK:  cpu time    0.0919: real time    0.0951
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.1000: real time   10.1649
 BZINTS: Fermi energy:  6.950725;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.360738
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5063: real time    0.5097
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   10.7191: real time   10.7908

 eigenvalue-minimisations  :  6336
 total energy-change (2. order) : 0.1434725E-03  (-0.1222860E-03)
 number of electron     452.9999760 magnetization       2.4895233
 augmentation part      131.9557307 magnetization       1.6232507

 Broyden mixing:
  rms(total) = 0.17264E-01    rms(broyden)= 0.17253E-01
  rms(prec ) = 0.21960E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8780
  2.9998  1.2831  1.2831  0.8027  0.6306  0.3987  0.2029  0.1442  0.1570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29640.94231957
  -Hartree energ DENC   =    -22793.81746673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49029110
  PAW double counting   =     63210.18091093   -66054.49691786
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.36429126
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94381132 eV

  energy without entropy =     -299.94381132  energy(sigma->0) =     -299.94381132


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




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.0969
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.1846: real time   10.2513
 BZINTS: Fermi energy:  6.946843;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.359754
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5046: real time    0.5077
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   10.8049: real time   10.8766

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) : 0.7451064E-03  (-0.6220353E-04)
 number of electron     452.9999760 magnetization       2.5351758
 augmentation part      132.0028276 magnetization       1.6578193

 Broyden mixing:
  rms(total) = 0.66522E-02    rms(broyden)= 0.66335E-02
  rms(prec ) = 0.72067E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9299
  3.2190  1.4754  1.4754  0.8382  0.8382  0.6276  0.3216  0.2029  0.1442  0.1569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29640.94231957
  -Hartree energ DENC   =    -22792.57932126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45931231
  PAW double counting   =     63211.35597453   -66055.48094940
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.76174489
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94306621 eV

  energy without entropy =     -299.94306621  energy(sigma->0) =     -299.94306621


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




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.0961
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.1913: real time   10.2565
 BZINTS: Fermi energy:  6.947381;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.359642
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5040: real time    0.5070
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time   10.8065: real time   10.8807

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) : 0.1975873E-03  (-0.1640841E-04)
 number of electron     452.9999760 magnetization       2.5541462
 augmentation part      131.9983373 magnetization       1.6706584

 Broyden mixing:
  rms(total) = 0.33830E-02    rms(broyden)= 0.33691E-02
  rms(prec ) = 0.34794E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9600
  3.2138  1.9413  1.1161  1.0532  1.0532  0.7275  0.6313  0.2029  0.1442  0.1569
  0.3198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29640.94231957
  -Hartree energ DENC   =    -22792.72205977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.46605420
  PAW double counting   =     63215.03626358   -66059.20748940
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.57929973
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94286863 eV

  energy without entropy =     -299.94286863  energy(sigma->0) =     -299.94286863


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




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.0973
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time    9.0571: real time    9.1145
 BZINTS: Fermi energy:  6.947408;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.359545
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5046: real time    0.5077
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    9.6779: real time    9.7407

 eigenvalue-minimisations  :  5472
 total energy-change (2. order) : 0.1277408E-03  (-0.1974907E-05)
 number of electron     452.9999760 magnetization       2.5779033
 augmentation part      131.9974662 magnetization       1.6912021

 Broyden mixing:
  rms(total) = 0.22884E-02    rms(broyden)= 0.22828E-02
  rms(prec ) = 0.24004E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0514
  3.4782  2.4414  1.3784  1.3784  0.9389  0.7800  0.7800  0.6176  0.2029  0.1442
  0.1569  0.3201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29640.94231957
  -Hartree energ DENC   =    -22792.72894840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.46579740
  PAW double counting   =     63218.24611489   -66062.41929649
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.57007078
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94274089 eV

  energy without entropy =     -299.94274089  energy(sigma->0) =     -299.94274089


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




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.0967
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    8.0145: real time    8.0654
 BZINTS: Fermi energy:  6.947352;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.359387
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5057: real time    0.5090
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    8.6363: real time    8.6920

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) : 0.1819702E-03  (-0.9954762E-06)
 number of electron     452.9999760 magnetization       2.5894372
 augmentation part      131.9979914 magnetization       1.6992157

 Broyden mixing:
  rms(total) = 0.10388E-02    rms(broyden)= 0.10275E-02
  rms(prec ) = 0.10957E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0788
  3.7875  2.4582  1.5310  1.5310  0.9162  0.8491  0.8491  0.6394  0.6394  0.2029
  0.1442  0.1569  0.3201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29640.94231957
  -Hartree energ DENC   =    -22792.71746858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.46588931
  PAW double counting   =     63220.42803469   -66064.59995735
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.58271948
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94255892 eV

  energy without entropy =     -299.94255892  energy(sigma->0) =     -299.94255892


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




--------------------------------------- Iteration      3(  15)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.0964
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    7.0452: real time    7.0902
 BZINTS: Fermi energy:  6.947323;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.359271
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5055: real time    0.5085
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    7.6660: real time    7.7165

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.1107336E-03  (-0.4325195E-06)
 number of electron     452.9999760 magnetization       2.5959535
 augmentation part      131.9982570 magnetization       1.7040745

 Broyden mixing:
  rms(total) = 0.56144E-03    rms(broyden)= 0.55490E-03
  rms(prec ) = 0.56911E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0858
  3.9770  2.2143  1.5830  1.5830  1.0169  1.0169  1.0121  0.7474  0.6315  0.5955
  0.2029  0.1442  0.1569  0.3201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29640.94231957
  -Hartree energ DENC   =    -22792.71808330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.46649105
  PAW double counting   =     63220.72537224   -66064.89829577
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.58159490
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94244818 eV

  energy without entropy =     -299.94244818  energy(sigma->0) =     -299.94244818


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




--------------------------------------- Iteration      3(  16)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.0962
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time    7.0464: real time    7.0905
 BZINTS: Fermi energy:  6.947313;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.359182
       DOS:  cpu time    0.0050: real time    0.0051
    CHARGE:  cpu time    0.5070: real time    0.5101
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    7.6699: real time    7.7189

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.7639596E-04  (-0.1757266E-06)
 number of electron     452.9999760 magnetization       2.5988975
 augmentation part      131.9981658 magnetization       1.7060049

 Broyden mixing:
  rms(total) = 0.24854E-03    rms(broyden)= 0.24382E-03
  rms(prec ) = 0.24928E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1116
  4.0998  2.0696  2.0696  1.4214  1.4214  0.9808  0.9808  0.7747  0.7747  0.6282
  0.6282  0.2029  0.1442  0.1569  0.3201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29640.94231957
  -Hartree energ DENC   =    -22792.72308254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.46709294
  PAW double counting   =     63220.67088607   -66064.84579608
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.57513467
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94237179 eV

  energy without entropy =     -299.94237179  energy(sigma->0) =     -299.94237179


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




--------------------------------------- Iteration      3(  17)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.0977
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    6.9974: real time    7.0420
 BZINTS: Fermi energy:  6.947312;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.359140
       DOS:  cpu time    0.0051: real time    0.0052
    CHARGE:  cpu time    0.5074: real time    0.5106
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    7.6226: real time    7.6726

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.3393426E-04  (-0.5405541E-07)
 number of electron     452.9999760 magnetization       2.5998847
 augmentation part      131.9981959 magnetization       1.7065562

 Broyden mixing:
  rms(total) = 0.12995E-03    rms(broyden)= 0.12792E-03
  rms(prec ) = 0.13784E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1179
  4.2091  2.1661  1.7727  1.7727  1.5383  1.0602  1.0602  0.2029  0.1569  0.1442
  0.7946  0.7946  0.3201  0.6481  0.6481  0.5974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29640.94231957
  -Hartree energ DENC   =    -22792.72655298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.46733603
  PAW double counting   =     63220.60415028   -66064.77921072
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.57172297
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94233785 eV

  energy without entropy =     -299.94233785  energy(sigma->0) =     -299.94233785


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




--------------------------------------- Iteration      3(  18)  ---------------------------------------


    POTLOK:  cpu time    0.0925: real time    0.0957
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    7.0087: real time    7.0518
 BZINTS: Fermi energy:  6.947314;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.359127
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5038: real time    0.5067
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    7.6266: real time    7.6760

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.1095475E-04  (-0.1114908E-07)
 number of electron     452.9999760 magnetization       2.6001318
 augmentation part      131.9981543 magnetization       1.7066424

 Broyden mixing:
  rms(total) = 0.59336E-04    rms(broyden)= 0.58610E-04
  rms(prec ) = 0.61123E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1256
  4.2419  2.3967  1.9065  1.9065  1.2113  1.2113  1.1496  0.8686  0.8686  0.1442
  0.2029  0.1569  0.3201  0.6748  0.6748  0.6004  0.6004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29640.94231957
  -Hartree energ DENC   =    -22792.72803136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.46743947
  PAW double counting   =     63220.60347108   -66064.77908685
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.56978174
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94232690 eV

  energy without entropy =     -299.94232690  energy(sigma->0) =     -299.94232690


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




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.0972
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    6.8639: real time    6.9080
 BZINTS: Fermi energy:  6.947314;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.359124
       DOS:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    6.9777: real time    7.0228

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) : 0.3133115E-05  (-0.3294717E-08)
 number of electron     452.9999760 magnetization       2.6001318
 augmentation part      131.9981543 magnetization       1.7066424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29640.94231957
  -Hartree energ DENC   =    -22792.72844129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.46745786
  PAW double counting   =     63220.60168865   -66064.77734121
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.56935028
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94232376 eV

  energy without entropy =     -299.94232376  energy(sigma->0) =     -299.94232376


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406  0.9804  0.9698
  (the norm of the test charge is              1.0000)
       1 -74.4745       2 -74.4745       3 -74.4745       4 -74.4745       5 -74.4745
       6 -74.4745       7 -74.2015       8 -66.6241       9 -66.6071      10 -66.6071
      11 -66.6619      12 -66.3809      13 -66.6071      14 -66.6241      15 -66.6071
      16 -66.6071      17 -66.6241      18 -66.6241      19 -66.3809      20 -66.6241
      21 -66.6241      22 -66.6071      23 -66.3809      24 -85.2211      25 -85.6628
      26 -85.1636      27 -85.6628      28 -85.2211      29 -85.6628      30 -85.2211
      31 -85.1636      32 -85.4777      33 -85.4777      34 -85.4777      35 -85.4983
      36 -85.6628      37 -85.2211      38 -85.4983      39 -85.4777      40 -85.6628
      41 -85.4983      42 -85.4777      43 -85.2211      44 -85.4983      45 -85.4777
      46 -85.4777      47 -85.4777      48 -85.4777      49 -85.4983      50 -85.6628
      51 -85.4777      52 -85.2211      53 -85.4983      54 -85.4777      55 -85.4777
 
 
 
 E-fermi :   6.9473     XC(G=0): -10.6622     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.8373      1.00000
      2     -51.8373      1.00000
      3     -51.8052      1.00000
      4     -51.7284      1.00000
      5     -51.7284      1.00000
      6     -51.7284      1.00000
      7     -51.7214      1.00000
      8     -51.7214      1.00000
      9     -51.7214      1.00000
     10     -51.6820      1.00000
     11     -51.6809      1.00000
     12     -51.6809      1.00000
     13     -51.6789      1.00000
     14     -51.6789      1.00000
     15     -51.6778      1.00000
     16     -51.6752      1.00000
     17     -51.6752      1.00000
     18     -51.6752      1.00000
     19     -51.6752      1.00000
     20     -51.6741      1.00000
     21     -51.6735      1.00000
     22     -51.6733      1.00000
     23     -51.6731      1.00000
     24     -51.6693      1.00000
     25     -51.6693      1.00000
     26     -51.6692      1.00000
     27     -51.6692      1.00000
     28     -51.6675      1.00000
     29     -51.6673      1.00000
     30     -51.6673      1.00000
     31     -51.6670      1.00000
     32     -51.6670      1.00000
     33     -51.6668      1.00000
     34     -51.6664      1.00000
     35     -51.6658      1.00000
     36     -51.6658      1.00000
     37     -51.6651      1.00000
     38     -51.6651      1.00000
     39     -51.6648      1.00000
     40     -51.6274      1.00000
     41     -51.6273      1.00000
     42     -51.6266      1.00000
     43     -51.6266      1.00000
     44     -51.6266      1.00000
     45     -51.6266      1.00000
     46     -51.5684      1.00000
     47     -51.5684      1.00000
     48     -51.5684      1.00000
     49      -8.7722      1.00000
     50      -7.9792      1.00000
     51      -7.9108      1.00000
     52      -7.8697      1.00000
     53      -7.8697      1.00000
     54      -7.7870      1.00000
     55      -7.7870      1.00000
     56      -7.1736      1.00000
     57      -6.9020      1.00000
     58      -6.9020      1.00000
     59      -6.8987      1.00000
     60      -6.8987      1.00000
     61      -6.8408      1.00000
     62      -6.7659      1.00000
     63      -6.7659      1.00000
     64      -6.7162      1.00000
     65      -6.7071      1.00000
     66      -6.7071      1.00000
     67      -6.4695      1.00000
     68      -6.4652      1.00000
     69      -6.4652      1.00000
     70      -6.4449      1.00000
     71      -6.3681      1.00000
     72      -6.3681      1.00000
     73      -6.2099      1.00000
     74      -6.1584      1.00000
     75      -6.1207      1.00000
     76      -6.1207      1.00000
     77      -6.0776      1.00000
     78      -5.9319      1.00000
     79      -5.9319      1.00000
     80      -5.8463      1.00000
     81      -1.5667      1.00000
     82      -0.7112      1.00000
     83      -0.4605      1.00000
     84      -0.2444      1.00000
     85      -0.2444      1.00000
     86       0.0738      1.00000
     87       0.0738      1.00000
     88       0.0796      1.00000
     89       0.1332      1.00000
     90       0.1332      1.00000
     91       0.4158      1.00000
     92       0.4738      1.00000
     93       0.4738      1.00000
     94       0.6485      1.00000
     95       0.6485      1.00000
     96       0.8493      1.00000
     97       0.9387      1.00000
     98       0.9387      1.00000
     99       1.0632      1.00000
    100       1.0632      1.00000
    101       1.0704      1.00000
    102       1.1225      1.00000
    103       1.1225      1.00000
    104       1.1864      1.00000
    105       1.2924      1.00000
    106       1.6037      1.00000
    107       1.6037      1.00000
    108       1.7824      1.00000
    109       1.7824      1.00000
    110       1.8679      1.00000
    111       1.8807      1.00000
    112       1.8807      1.00000
    113       1.9051      1.00000
    114       1.9566      1.00000
    115       1.9566      1.00000
    116       1.9795      1.00000
    117       1.9824      1.00000
    118       1.9824      1.00000
    119       1.9836      1.00000
    120       2.0258      1.00000
    121       2.0449      1.00000
    122       2.0449      1.00000
    123       2.0886      1.00000
    124       2.1519      1.00000
    125       2.1519      1.00000
    126       2.1689      1.00000
    127       2.2043      1.00000
    128       2.2931      1.00000
    129       2.2931      1.00000
    130       2.3135      1.00000
    131       2.3135      1.00000
    132       2.4808      1.00000
    133       2.4808      1.00000
    134       2.5671      1.00000
    135       2.5671      1.00000
    136       2.8477      1.00000
    137       2.8483      1.00000
    138       2.8638      1.00000
    139       2.8638      1.00000
    140       2.8840      1.00000
    141       2.8840      1.00000
    142       2.9210      1.00000
    143       2.9368      1.00000
    144       3.0046      1.00000
    145       3.0046      1.00000
    146       3.0964      1.00000
    147       3.0964      1.00000
    148       3.1046      1.00000
    149       3.1046      1.00000
    150       3.1203      1.00000
    151       3.1502      1.00000
    152       3.1936      1.00000
    153       3.2687      1.00000
    154       3.2687      1.00000
    155       3.3438      1.00000
    156       3.3438      1.00000
    157       3.3679      1.00000
    158       3.6155      1.00000
    159       3.7750      1.00000
    160       3.9514      1.00000
    161       3.9514      1.00000
    162       4.0810      1.00000
    163       4.0810      1.00000
    164       4.1388      1.00000
    165       4.1697      1.00000
    166       4.1873      1.00000
    167       4.1873      1.00000
    168       4.4703      1.00000
    169       4.5727      1.00000
    170       4.5727      1.00000
    171       4.6243      1.00000
    172       4.6243      1.00000
    173       4.7043      1.00000
    174       4.7600      1.00000
    175       4.7807      1.00000
    176       4.7807      1.00000
    177       5.0536      1.00000
    178       5.0580      1.00000
    179       5.0580      1.00000
    180       5.1329      1.00000
    181       5.1329      1.00000
    182       5.2468      1.00000
    183       5.2468      1.00000
    184       5.2834      1.00000
    185       5.3614      1.00000
    186       5.5225      1.00000
    187       5.5381      1.00000
    188       5.5381      1.00000
    189       5.5547      1.00000
    190       5.5547      1.00000
    191       5.5796      1.00000
    192       5.5878      1.00000
    193       5.5881      1.00000
    194       5.5881      1.00000
    195       5.6015      1.00000
    196       5.6015      1.00000
    197       5.6106      1.00000
    198       5.6292      1.00000
    199       5.6292      1.00000
    200       5.6642      1.00000
    201       5.6984      1.00000
    202       5.6984      1.00000
    203       5.7051      1.00000
    204       5.7237      1.00000
    205       5.7237      1.00000
    206       5.7245      1.00000
    207       5.7708      1.00000
    208       5.7775      1.00000
    209       5.7775      1.00000
    210       5.8513      1.00000
    211       5.8793      1.00000
    212       5.9000      1.00000
    213       5.9000      1.00000
    214       5.9712      1.00000
    215       5.9712      1.00000
    216       6.0028      1.00000
    217       6.0028      1.00000
    218       6.0800      1.00000
    219       6.2332      1.00000
    220       6.2332      1.00000
    221       6.2395      1.00000
    222       6.2649      1.00000
    223       6.2821      1.00000
    224       6.2821      1.00000
    225       6.3700      1.00000
    226       6.4579      1.00000
    227       6.4579      1.20870
    228       6.5081      1.31606
    229       6.5834      1.30674
    230       6.5834      1.00712
    231       6.7403      0.57358
    232       6.7403      0.38267
    233       6.7651      0.26116
    234       6.9595      0.00000
    235       6.9595      0.00000
    236       6.9698      0.00000
    237       7.7031      0.00000
    238       7.7031      0.00000
    239       7.9027      0.00000
    240       7.9515      0.00000
    241       7.9515      0.00000
    242       7.9810      0.00000
    243       7.9810      0.00000
    244       8.0571      0.00000
    245       8.0816      0.00000
    246       8.1003      0.00000
    247       8.1003      0.00000
    248       8.1428      0.00000
    249       8.1744      0.00000
    250       8.2044      0.00000
    251       8.2044      0.00000
    252       8.3393      0.00000
    253       8.3393      0.00000
    254       8.4227      0.00000
    255       8.4227      0.00000
    256       8.4654      0.00000
    257       8.6338      0.00000
    258       9.0607      0.00000
    259       9.2690      0.00000
    260       9.2690      0.00000
    261       9.7922      0.00000
    262      10.7226      0.00000
    263      10.7226      0.00000
    264      10.9634      0.00000
    265      10.9634      0.00000
    266      11.0268      0.00000
    267      11.1971      0.00000
    268      11.1982      0.00000
    269      11.1982      0.00000
    270      11.4539      0.00000
    271      11.4628      0.00000
    272      11.4628      0.00000
    273      11.5756      0.00000
    274      11.5756      0.00000
    275      11.7904      0.00000
    276      11.9346      0.00000
    277      12.1451      0.00000
    278      12.1851      0.00000
    279      12.1851      0.00000
    280      12.1986      0.00000
    281      12.1986      0.00000
    282      12.3692      0.00000
    283      12.5755      0.00000
    284      12.6056      0.00000
    285      12.6056      0.00000
    286      12.6356      0.00000
    287      12.6728      0.00000
    288      12.6728      0.00000
    289      12.9537      0.00000
    290      12.9537      0.00000
    291      12.9634      0.00000
    292      12.9634      0.00000
    293      13.0023      0.00000
    294      13.0772      0.00000
    295      13.0772      0.00000
    296      13.1661      0.00000
    297      13.1922      0.00000
    298      13.1922      0.00000
    299      13.3301      0.00000
    300      13.3483      0.00000
    301      13.3893      0.00000
    302      13.3893      0.00000
    303      13.4374      0.00000
    304      13.6437      0.00000
    305      13.6437      0.00000
    306      13.7975      0.00000
    307      13.8284      0.00000
    308      13.8284      0.00000
    309      14.3094      0.00000
    310      14.3871      0.00000
    311      14.3871      0.00000
    312      14.5377      0.00000
    313      14.5377      0.00000
    314      14.8306      0.00000
    315      14.8306      0.00000
    316      14.8310      0.00000
    317      14.8854      0.00000
    318      14.9051      0.00000
    319      14.9747      0.00000
    320      14.9747      0.00000
    321      14.9883      0.00000
    322      14.9883      0.00000
    323      15.0452      0.00000
    324      15.2016      0.00000
    325      15.3285      0.00000
    326      15.4033      0.00000
    327      15.4052      0.00000
    328      15.4052      0.00000
    329      15.4153      0.00000
    330      15.4153      0.00000
    331      15.5280      0.00000
    332      15.5280      0.00000
    333      15.5861      0.00000
    334      15.6328      0.00000
    335      15.6562      0.00000
    336      15.6714      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.8373      1.00000
      2     -51.8373      1.00000
      3     -51.8052      1.00000
      4     -51.7284      1.00000
      5     -51.7284      1.00000
      6     -51.7284      1.00000
      7     -51.7214      1.00000
      8     -51.7214      1.00000
      9     -51.7214      1.00000
     10     -51.6819      1.00000
     11     -51.6810      1.00000
     12     -51.6809      1.00000
     13     -51.6790      1.00000
     14     -51.6789      1.00000
     15     -51.6779      1.00000
     16     -51.6753      1.00000
     17     -51.6753      1.00000
     18     -51.6751      1.00000
     19     -51.6750      1.00000
     20     -51.6738      1.00000
     21     -51.6737      1.00000
     22     -51.6732      1.00000
     23     -51.6732      1.00000
     24     -51.6695      1.00000
     25     -51.6694      1.00000
     26     -51.6692      1.00000
     27     -51.6691      1.00000
     28     -51.6675      1.00000
     29     -51.6674      1.00000
     30     -51.6673      1.00000
     31     -51.6670      1.00000
     32     -51.6670      1.00000
     33     -51.6668      1.00000
     34     -51.6663      1.00000
     35     -51.6659      1.00000
     36     -51.6658      1.00000
     37     -51.6651      1.00000
     38     -51.6651      1.00000
     39     -51.6648      1.00000
     40     -51.6273      1.00000
     41     -51.6273      1.00000
     42     -51.6266      1.00000
     43     -51.6266      1.00000
     44     -51.6266      1.00000
     45     -51.6266      1.00000
     46     -51.5684      1.00000
     47     -51.5684      1.00000
     48     -51.5684      1.00000
     49      -8.5703      1.00000
     50      -8.4705      1.00000
     51      -7.9000      1.00000
     52      -7.8667      1.00000
     53      -7.8312      1.00000
     54      -7.7484      1.00000
     55      -7.3117      1.00000
     56      -7.2671      1.00000
     57      -7.1308      1.00000
     58      -7.1117      1.00000
     59      -7.1045      1.00000
     60      -6.9045      1.00000
     61      -6.7409      1.00000
     62      -6.7090      1.00000
     63      -6.7004      1.00000
     64      -6.6017      1.00000
     65      -6.5940      1.00000
     66      -6.5788      1.00000
     67      -6.5702      1.00000
     68      -6.4433      1.00000
     69      -6.4280      1.00000
     70      -6.3876      1.00000
     71      -6.3073      1.00000
     72      -6.2927      1.00000
     73      -6.2759      1.00000
     74      -6.2194      1.00000
     75      -6.1807      1.00000
     76      -6.1094      1.00000
     77      -6.0435      1.00000
     78      -5.9875      1.00000
     79      -5.9435      1.00000
     80      -5.9027      1.00000
     81      -1.0605      1.00000
     82      -0.9431      1.00000
     83      -0.5497      1.00000
     84      -0.3359      1.00000
     85      -0.1260      1.00000
     86       0.0415      1.00000
     87       0.0494      1.00000
     88       0.1585      1.00000
     89       0.1999      1.00000
     90       0.2504      1.00000
     91       0.2636      1.00000
     92       0.3071      1.00000
     93       0.4178      1.00000
     94       0.4329      1.00000
     95       0.4420      1.00000
     96       0.6544      1.00000
     97       0.7173      1.00000
     98       0.9176      1.00000
     99       1.0766      1.00000
    100       1.1013      1.00000
    101       1.1072      1.00000
    102       1.1754      1.00000
    103       1.3433      1.00000
    104       1.3487      1.00000
    105       1.3613      1.00000
    106       1.4260      1.00000
    107       1.4643      1.00000
    108       1.4967      1.00000
    109       1.5519      1.00000
    110       1.5920      1.00000
    111       1.7294      1.00000
    112       1.7661      1.00000
    113       1.8243      1.00000
    114       1.8253      1.00000
    115       1.8529      1.00000
    116       1.8679      1.00000
    117       1.8723      1.00000
    118       1.8959      1.00000
    119       1.9471      1.00000
    120       2.0736      1.00000
    121       2.2657      1.00000
    122       2.2971      1.00000
    123       2.3064      1.00000
    124       2.3143      1.00000
    125       2.3322      1.00000
    126       2.4530      1.00000
    127       2.4780      1.00000
    128       2.5017      1.00000
    129       2.5205      1.00000
    130       2.5547      1.00000
    131       2.5752      1.00000
    132       2.5762      1.00000
    133       2.5859      1.00000
    134       2.6330      1.00000
    135       2.6514      1.00000
    136       2.7387      1.00000
    137       2.7488      1.00000
    138       2.7672      1.00000
    139       2.8122      1.00000
    140       2.8229      1.00000
    141       2.8800      1.00000
    142       2.9317      1.00000
    143       2.9586      1.00000
    144       2.9929      1.00000
    145       3.0170      1.00000
    146       3.0611      1.00000
    147       3.0923      1.00000
    148       3.1787      1.00000
    149       3.1988      1.00000
    150       3.2814      1.00000
    151       3.2864      1.00000
    152       3.3088      1.00000
    153       3.3481      1.00000
    154       3.3802      1.00000
    155       3.4161      1.00000
    156       3.4311      1.00000
    157       3.4334      1.00000
    158       3.6207      1.00000
    159       3.8462      1.00000
    160       3.8572      1.00000
    161       3.9414      1.00000
    162       3.9783      1.00000
    163       4.0545      1.00000
    164       4.0731      1.00000
    165       4.0791      1.00000
    166       4.1103      1.00000
    167       4.1684      1.00000
    168       4.2247      1.00000
    169       4.2384      1.00000
    170       4.2604      1.00000
    171       4.2929      1.00000
    172       4.3401      1.00000
    173       4.7792      1.00000
    174       4.8040      1.00000
    175       4.8321      1.00000
    176       4.8703      1.00000
    177       5.0686      1.00000
    178       5.0790      1.00000
    179       5.2381      1.00000
    180       5.2761      1.00000
    181       5.2856      1.00000
    182       5.3129      1.00000
    183       5.3405      1.00000
    184       5.3614      1.00000
    185       5.3757      1.00000
    186       5.4076      1.00000
    187       5.4839      1.00000
    188       5.4909      1.00000
    189       5.4942      1.00000
    190       5.5220      1.00000
    191       5.5224      1.00000
    192       5.5259      1.00000
    193       5.5357      1.00000
    194       5.5584      1.00000
    195       5.5586      1.00000
    196       5.5933      1.00000
    197       5.5948      1.00000
    198       5.6051      1.00000
    199       5.6156      1.00000
    200       5.6359      1.00000
    201       5.6448      1.00000
    202       5.6523      1.00000
    203       5.6584      1.00000
    204       5.6845      1.00000
    205       5.6967      1.00000
    206       5.7085      1.00000
    207       5.7115      1.00000
    208       5.7386      1.00000
    209       5.7782      1.00000
    210       5.7907      1.00000
    211       5.8443      1.00000
    212       5.8735      1.00000
    213       5.9091      1.00000
    214       5.9148      1.00000
    215       5.9736      1.00000
    216       5.9749      1.00000
    217       6.1020      1.00000
    218       6.1330      1.00000
    219       6.1343      1.00000
    220       6.1498      1.00000
    221       6.2044      1.00000
    222       6.2629      1.00000
    223       6.2974      1.00000
    224       6.3039      1.00000
    225       6.4488      1.00000
    226       6.6741      1.00000
    227       6.7713      1.05495
    228       6.8405      0.84029
    229       7.0194      0.13100
    230       7.0589      0.08348
    231       7.0809      0.02635
    232       7.1470      0.00883
    233       7.2077     -0.00189
    234       7.2197      0.00000
    235       7.3136      0.00000
    236       7.3759      0.00000
    237       7.3803      0.00000
    238       7.4609      0.00000
    239       7.4748      0.00000
    240       7.5103      0.00000
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    242       7.6201      0.00000
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    244       7.6910      0.00000
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    246       7.8813      0.00000
    247       7.9115      0.00000
    248       7.9729      0.00000
    249       7.9862      0.00000
    250       7.9895      0.00000
    251       8.1103      0.00000
    252       8.1725      0.00000
    253       8.1740      0.00000
    254       8.2938      0.00000
    255       8.2970      0.00000
    256       8.3507      0.00000
    257       9.5171      0.00000
    258       9.5240      0.00000
    259       9.9850      0.00000
    260       9.9875      0.00000
    261      10.1273      0.00000
    262      10.3026      0.00000
    263      10.4536      0.00000
    264      10.4564      0.00000
    265      10.5029      0.00000
    266      10.7281      0.00000
    267      11.0598      0.00000
    268      11.1398      0.00000
    269      11.1506      0.00000
    270      11.4890      0.00000
    271      11.5078      0.00000
    272      11.5553      0.00000
    273      11.5745      0.00000
    274      11.8078      0.00000
    275      11.8098      0.00000
    276      11.9388      0.00000
    277      12.0728      0.00000
    278      12.0870      0.00000
    279      12.1992      0.00000
    280      12.3258      0.00000
    281      12.3614      0.00000
    282      12.6430      0.00000
    283      12.6672      0.00000
    284      12.6838      0.00000
    285      12.7173      0.00000
    286      12.7969      0.00000
    287      12.8040      0.00000
    288      12.8171      0.00000
    289      12.8469      0.00000
    290      12.8854      0.00000
    291      12.8865      0.00000
    292      13.0288      0.00000
    293      13.0596      0.00000
    294      13.1758      0.00000
    295      13.1839      0.00000
    296      13.2547      0.00000
    297      13.2927      0.00000
    298      13.3127      0.00000
    299      13.3179      0.00000
    300      13.4015      0.00000
    301      13.4680      0.00000
    302      13.5233      0.00000
    303      13.6301      0.00000
    304      13.6672      0.00000
    305      13.6776      0.00000
    306      13.7998      0.00000
    307      13.8381      0.00000
    308      13.9033      0.00000
    309      13.9193      0.00000
    310      13.9705      0.00000
    311      14.0350      0.00000
    312      14.0738      0.00000
    313      14.1483      0.00000
    314      14.2395      0.00000
    315      14.2549      0.00000
    316      14.3312      0.00000
    317      14.4001      0.00000
    318      14.4111      0.00000
    319      14.5261      0.00000
    320      14.5499      0.00000
    321      14.7673      0.00000
    322      14.8109      0.00000
    323      14.8998      0.00000
    324      14.9232      0.00000
    325      14.9625      0.00000
    326      14.9696      0.00000
    327      15.0854      0.00000
    328      15.1036      0.00000
    329      15.1652      0.00000
    330      15.2404      0.00000
    331      15.2478      0.00000
    332      15.3231      0.00000
    333      15.3960      0.00000
    334      15.4648      0.00000
    335      15.4745      0.00000
    336      15.4780      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.8373      1.00000
      2     -51.8373      1.00000
      3     -51.8052      1.00000
      4     -51.7284      1.00000
      5     -51.7284      1.00000
      6     -51.7284      1.00000
      7     -51.7214      1.00000
      8     -51.7214      1.00000
      9     -51.7214      1.00000
     10     -51.6819      1.00000
     11     -51.6810      1.00000
     12     -51.6809      1.00000
     13     -51.6790      1.00000
     14     -51.6789      1.00000
     15     -51.6779      1.00000
     16     -51.6753      1.00000
     17     -51.6753      1.00000
     18     -51.6751      1.00000
     19     -51.6750      1.00000
     20     -51.6738      1.00000
     21     -51.6737      1.00000
     22     -51.6732      1.00000
     23     -51.6732      1.00000
     24     -51.6695      1.00000
     25     -51.6694      1.00000
     26     -51.6692      1.00000
     27     -51.6691      1.00000
     28     -51.6675      1.00000
     29     -51.6674      1.00000
     30     -51.6673      1.00000
     31     -51.6670      1.00000
     32     -51.6670      1.00000
     33     -51.6668      1.00000
     34     -51.6663      1.00000
     35     -51.6659      1.00000
     36     -51.6658      1.00000
     37     -51.6651      1.00000
     38     -51.6651      1.00000
     39     -51.6648      1.00000
     40     -51.6274      1.00000
     41     -51.6273      1.00000
     42     -51.6266      1.00000
     43     -51.6266      1.00000
     44     -51.6266      1.00000
     45     -51.6266      1.00000
     46     -51.5684      1.00000
     47     -51.5684      1.00000
     48     -51.5684      1.00000
     49      -8.4201      1.00000
     50      -8.2783      1.00000
     51      -8.2581      1.00000
     52      -8.2513      1.00000
     53      -7.5498      1.00000
     54      -7.5015      1.00000
     55      -7.4870      1.00000
     56      -7.4285      1.00000
     57      -7.0919      1.00000
     58      -7.0818      1.00000
     59      -7.0331      1.00000
     60      -6.9343      1.00000
     61      -6.6799      1.00000
     62      -6.6420      1.00000
     63      -6.6160      1.00000
     64      -6.5989      1.00000
     65      -6.5689      1.00000
     66      -6.5414      1.00000
     67      -6.4898      1.00000
     68      -6.4685      1.00000
     69      -6.4240      1.00000
     70      -6.3909      1.00000
     71      -6.3671      1.00000
     72      -6.3611      1.00000
     73      -6.3213      1.00000
     74      -6.2079      1.00000
     75      -6.1857      1.00000
     76      -6.0807      1.00000
     77      -6.0542      1.00000
     78      -6.0353      1.00000
     79      -5.9495      1.00000
     80      -5.9301      1.00000
     81      -0.8241      1.00000
     82      -0.6960      1.00000
     83      -0.6746      1.00000
     84      -0.4641      1.00000
     85      -0.2960      1.00000
     86      -0.2707      1.00000
     87      -0.2533      1.00000
     88       0.2332      1.00000
     89       0.2932      1.00000
     90       0.3358      1.00000
     91       0.3850      1.00000
     92       0.5473      1.00000
     93       0.5853      1.00000
     94       0.6963      1.00000
     95       0.7180      1.00000
     96       0.7259      1.00000
     97       0.7983      1.00000
     98       0.8518      1.00000
     99       0.9531      1.00000
    100       0.9533      1.00000
    101       1.0685      1.00000
    102       1.1117      1.00000
    103       1.1179      1.00000
    104       1.1836      1.00000
    105       1.2180      1.00000
    106       1.2285      1.00000
    107       1.2337      1.00000
    108       1.2435      1.00000
    109       1.3104      1.00000
    110       1.3769      1.00000
    111       1.5347      1.00000
    112       1.5875      1.00000
    113       1.8679      1.00000
    114       1.9004      1.00000
    115       1.9543      1.00000
    116       1.9644      1.00000
    117       2.0187      1.00000
    118       2.0432      1.00000
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    120       2.1603      1.00000
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    123       2.3910      1.00000
    124       2.3918      1.00000
    125       2.5014      1.00000
    126       2.5263      1.00000
    127       2.5292      1.00000
    128       2.6021      1.00000
    129       2.6147      1.00000
    130       2.6591      1.00000
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    133       2.6881      1.00000
    134       2.6894      1.00000
    135       2.7005      1.00000
    136       2.7187      1.00000
    137       2.7217      1.00000
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    140       2.8022      1.00000
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    143       2.8492      1.00000
    144       2.9237      1.00000
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    147       3.0265      1.00000
    148       3.0681      1.00000
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    150       3.1913      1.00000
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    175       4.8843      1.00000
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    177       5.1012      1.00000
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    185       5.4052      1.00000
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    188       5.4393      1.00000
    189       5.5075      1.00000
    190       5.5345      1.00000
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    192       5.5619      1.00000
    193       5.5657      1.00000
    194       5.5667      1.00000
    195       5.5671      1.00000
    196       5.5868      1.00000
    197       5.5879      1.00000
    198       5.6069      1.00000
    199       5.6147      1.00000
    200       5.6281      1.00000
    201       5.6323      1.00000
    202       5.6478      1.00000
    203       5.6540      1.00000
    204       5.6694      1.00000
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    206       5.6998      1.00000
    207       5.7119      1.00000
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    210       5.8132      1.00000
    211       5.8155      1.00000
    212       5.8744      1.00000
    213       5.8814      1.00000
    214       5.8902      1.00000
    215       5.9068      1.00000
    216       5.9231      1.00000
    217       5.9363      1.00000
    218       5.9475      1.00000
    219       5.9702      1.00000
    220       6.0019      1.00000
    221       6.1679      1.00000
    222       6.1977      1.00000
    223       6.2871      1.00000
    224       6.2975      1.00000
    225       6.8436      1.00000
    226       6.9209      1.00000
    227       7.0337      0.37772
    228       7.0845      0.11643
    229       7.0991      0.02670
    230       7.2142     -0.01585
    231       7.2147     -0.02520
    232       7.2871     -0.01833
    233       7.3091     -0.01255
    234       7.3752      0.00000
    235       7.3903      0.00000
    236       7.4435      0.00000
    237       7.5082      0.00000
    238       7.5179      0.00000
    239       7.5232      0.00000
    240       7.5861      0.00000
    241       7.5982      0.00000
    242       7.6500      0.00000
    243       7.6801      0.00000
    244       7.6813      0.00000
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    246       7.6989      0.00000
    247       7.7335      0.00000
    248       7.7981      0.00000
    249       7.8406      0.00000
    250       7.8499      0.00000
    251       7.8624      0.00000
    252       7.9086      0.00000
    253       8.0019      0.00000
    254       8.1242      0.00000
    255       8.1830      0.00000
    256       8.2166      0.00000
    257       9.7756      0.00000
    258       9.8975      0.00000
    259      10.0186      0.00000
    260      10.0326      0.00000
    261      10.2803      0.00000
    262      10.3437      0.00000
    263      10.4400      0.00000
    264      10.4967      0.00000
    265      10.6481      0.00000
    266      10.6522      0.00000
    267      10.6832      0.00000
    268      10.8350      0.00000
    269      10.9127      0.00000
    270      10.9136      0.00000
    271      11.0477      0.00000
    272      11.1349      0.00000
    273      11.3647      0.00000
    274      11.7091      0.00000
    275      11.7251      0.00000
    276      11.8846      0.00000
    277      11.9134      0.00000
    278      11.9833      0.00000
    279      12.1327      0.00000
    280      12.1828      0.00000
    281      12.2552      0.00000
    282      12.4426      0.00000
    283      12.5332      0.00000
    284      12.5632      0.00000
    285      12.6846      0.00000
    286      12.7857      0.00000
    287      12.7901      0.00000
    288      12.8013      0.00000
    289      12.9117      0.00000
    290      12.9273      0.00000
    291      13.0178      0.00000
    292      13.0716      0.00000
    293      13.1637      0.00000
    294      13.2996      0.00000
    295      13.3144      0.00000
    296      13.3259      0.00000
    297      13.3606      0.00000
    298      13.3628      0.00000
    299      13.3949      0.00000
    300      13.4196      0.00000
    301      13.4454      0.00000
    302      13.4684      0.00000
    303      13.5017      0.00000
    304      13.5111      0.00000
    305      13.6955      0.00000
    306      13.7352      0.00000
    307      13.7594      0.00000
    308      13.7612      0.00000
    309      13.7757      0.00000
    310      13.9595      0.00000
    311      13.9850      0.00000
    312      14.1367      0.00000
    313      14.2365      0.00000
    314      14.2550      0.00000
    315      14.3719      0.00000
    316      14.5431      0.00000
    317      14.5903      0.00000
    318      14.6455      0.00000
    319      14.7192      0.00000
    320      14.7847      0.00000
    321      14.8925      0.00000
    322      14.9779      0.00000
    323      15.1045      0.00000
    324      15.1161      0.00000
    325      15.1237      0.00000
    326      15.1626      0.00000
    327      15.3248      0.00000
    328      15.3504      0.00000
    329      15.3725      0.00000
    330      15.4171      0.00000
    331      15.4310      0.00000
    332      15.5415      0.00000
    333      15.5588      0.00000
    334      15.6395      0.00000
    335      15.6750      0.00000
    336      15.7635      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.8373      1.00000
      2     -51.8373      1.00000
      3     -51.8052      1.00000
      4     -51.7285      1.00000
      5     -51.7284      1.00000
      6     -51.7284      1.00000
      7     -51.7214      1.00000
      8     -51.7214      1.00000
      9     -51.7214      1.00000
     10     -51.6820      1.00000
     11     -51.6809      1.00000
     12     -51.6809      1.00000
     13     -51.6789      1.00000
     14     -51.6789      1.00000
     15     -51.6778      1.00000
     16     -51.6752      1.00000
     17     -51.6752      1.00000
     18     -51.6752      1.00000
     19     -51.6752      1.00000
     20     -51.6740      1.00000
     21     -51.6736      1.00000
     22     -51.6733      1.00000
     23     -51.6731      1.00000
     24     -51.6694      1.00000
     25     -51.6694      1.00000
     26     -51.6692      1.00000
     27     -51.6692      1.00000
     28     -51.6675      1.00000
     29     -51.6674      1.00000
     30     -51.6674      1.00000
     31     -51.6670      1.00000
     32     -51.6670      1.00000
     33     -51.6668      1.00000
     34     -51.6664      1.00000
     35     -51.6658      1.00000
     36     -51.6658      1.00000
     37     -51.6651      1.00000
     38     -51.6651      1.00000
     39     -51.6648      1.00000
     40     -51.6274      1.00000
     41     -51.6273      1.00000
     42     -51.6266      1.00000
     43     -51.6266      1.00000
     44     -51.6266      1.00000
     45     -51.6266      1.00000
     46     -51.5684      1.00000
     47     -51.5684      1.00000
     48     -51.5684      1.00000
     49      -8.3354      1.00000
     50      -8.2857      1.00000
     51      -8.1724      1.00000
     52      -8.1724      1.00000
     53      -7.7611      1.00000
     54      -7.7611      1.00000
     55      -7.6963      1.00000
     56      -7.6066      1.00000
     57      -6.8174      1.00000
     58      -6.7820      1.00000
     59      -6.7820      1.00000
     60      -6.7663      1.00000
     61      -6.6704      1.00000
     62      -6.6704      1.00000
     63      -6.5699      1.00000
     64      -6.5699      1.00000
     65      -6.5515      1.00000
     66      -6.5515      1.00000
     67      -6.5044      1.00000
     68      -6.4474      1.00000
     69      -6.4474      1.00000
     70      -6.4300      1.00000
     71      -6.3911      1.00000
     72      -6.3911      1.00000
     73      -6.3696      1.00000
     74      -6.2735      1.00000
     75      -6.2735      1.00000
     76      -6.1139      1.00000
     77      -6.0546      1.00000
     78      -6.0546      1.00000
     79      -5.9823      1.00000
     80      -5.9751      1.00000
     81      -0.7608      1.00000
     82      -0.6033      1.00000
     83      -0.6033      1.00000
     84      -0.5354      1.00000
     85      -0.3689      1.00000
     86      -0.3689      1.00000
     87      -0.0487      1.00000
     88       0.2299      1.00000
     89       0.3656      1.00000
     90       0.3656      1.00000
     91       0.4861      1.00000
     92       0.4861      1.00000
     93       0.4925      1.00000
     94       0.5089      1.00000
     95       0.5089      1.00000
     96       0.5162      1.00000
     97       0.8131      1.00000
     98       0.9266      1.00000
     99       0.9266      1.00000
    100       1.0069      1.00000
    101       1.0655      1.00000
    102       1.0655      1.00000
    103       1.1006      1.00000
    104       1.1006      1.00000
    105       1.1616      1.00000
    106       1.1616      1.00000
    107       1.3771      1.00000
    108       1.4459      1.00000
    109       1.7406      1.00000
    110       1.7406      1.00000
    111       1.7713      1.00000
    112       1.7713      1.00000
    113       1.7896      1.00000
    114       1.8153      1.00000
    115       1.9117      1.00000
    116       1.9670      1.00000
    117       1.9670      1.00000
    118       1.9851      1.00000
    119       1.9851      1.00000
    120       2.0271      1.00000
    121       2.2660      1.00000
    122       2.3390      1.00000
    123       2.3390      1.00000
    124       2.3860      1.00000
    125       2.3860      1.00000
    126       2.4533      1.00000
    127       2.4533      1.00000
    128       2.4969      1.00000
    129       2.5210      1.00000
    130       2.5433      1.00000
    131       2.5433      1.00000
    132       2.5689      1.00000
    133       2.5689      1.00000
    134       2.5810      1.00000
    135       2.5821      1.00000
    136       2.5821      1.00000
    137       2.6140      1.00000
    138       2.7494      1.00000
    139       2.7718      1.00000
    140       2.7718      1.00000
    141       2.8185      1.00000
    142       2.8185      1.00000
    143       2.8211      1.00000
    144       2.8272      1.00000
    145       2.9137      1.00000
    146       2.9137      1.00000
    147       3.0311      1.00000
    148       3.0730      1.00000
    149       3.0730      1.00000
    150       3.1001      1.00000
    151       3.1511      1.00000
    152       3.1511      1.00000
    153       3.3578      1.00000
    154       3.3580      1.00000
    155       3.3580      1.00000
    156       3.6144      1.00000
    157       3.6954      1.00000
    158       3.7436      1.00000
    159       3.7436      1.00000
    160       3.8311      1.00000
    161       3.8311      1.00000
    162       4.0146      1.00000
    163       4.0146      1.00000
    164       4.2382      1.00000
    165       4.4331      1.00000
    166       4.4989      1.00000
    167       4.5833      1.00000
    168       4.5833      1.00000
    169       4.8502      1.00000
    170       4.8613      1.00000
    171       4.9067      1.00000
    172       4.9067      1.00000
    173       4.9610      1.00000
    174       4.9610      1.00000
    175       4.9848      1.00000
    176       4.9848      1.00000
    177       5.0737      1.00000
    178       5.0737      1.00000
    179       5.1077      1.00000
    180       5.1375      1.00000
    181       5.1770      1.00000
    182       5.1770      1.00000
    183       5.1941      1.00000
    184       5.1941      1.00000
    185       5.2810      1.00000
    186       5.3319      1.00000
    187       5.3319      1.00000
    188       5.3990      1.00000
    189       5.4742      1.00000
    190       5.4771      1.00000
    191       5.4771      1.00000
    192       5.5200      1.00000
    193       5.5470      1.00000
    194       5.5470      1.00000
    195       5.5600      1.00000
    196       5.5600      1.00000
    197       5.5809      1.00000
    198       5.5890      1.00000
    199       5.5934      1.00000
    200       5.5934      1.00000
    201       5.6225      1.00000
    202       5.6225      1.00000
    203       5.6345      1.00000
    204       5.6697      1.00000
    205       5.7320      1.00000
    206       5.7320      1.00000
    207       5.7705      1.00000
    208       5.7773      1.00000
    209       5.7773      1.00000
    210       5.8401      1.00000
    211       5.8776      1.00000
    212       5.8776      1.00000
    213       5.9005      1.00000
    214       5.9005      1.00000
    215       5.9152      1.00000
    216       5.9283      1.00000
    217       5.9283      1.00000
    218       5.9303      1.00000
    219       5.9303      1.00000
    220       5.9626      1.00000
    221       5.9654      1.00000
    222       6.0025      1.00000
    223       6.0025      1.00000
    224       6.0672      1.00000
    225       6.8423      1.00000
    226       6.8423      1.00000
    227       7.0256      0.34315
    228       7.0256      0.24634
    229       7.0855      0.05713
    230       7.1758      0.00833
    231       7.2270     -0.02875
    232       7.3839     -0.03393
    233       7.3839     -0.02310
    234       7.4021      0.00000
    235       7.4021      0.00000
    236       7.4273      0.00000
    237       7.4273      0.00000
    238       7.5254      0.00000
    239       7.5672      0.00000
    240       7.5672      0.00000
    241       7.5761      0.00000
    242       7.7080      0.00000
    243       7.7080      0.00000
    244       7.7679      0.00000
    245       7.8194      0.00000
    246       7.8194      0.00000
    247       7.8331      0.00000
    248       7.9894      0.00000
    249       8.0561      0.00000
    250       8.0561      0.00000
    251       8.1369      0.00000
    252       8.1604      0.00000
    253       8.2374      0.00000
    254       8.2374      0.00000
    255       8.2878      0.00000
    256       8.2878      0.00000
    257       9.1220      0.00000
    258       9.5803      0.00000
    259       9.5803      0.00000
    260       9.8903      0.00000
    261       9.9739      0.00000
    262      10.1811      0.00000
    263      10.1811      0.00000
    264      10.2424      0.00000
    265      10.2737      0.00000
    266      10.2737      0.00000
    267      10.4487      0.00000
    268      10.8409      0.00000
    269      10.8409      0.00000
    270      10.8827      0.00000
    271      10.8827      0.00000
    272      11.1232      0.00000
    273      11.2647      0.00000
    274      11.2647      0.00000
    275      11.6278      0.00000
    276      11.6278      0.00000
    277      11.6553      0.00000
    278      11.7290      0.00000
    279      11.7988      0.00000
    280      11.9631      0.00000
    281      12.0474      0.00000
    282      12.0474      0.00000
    283      12.1183      0.00000
    284      12.1183      0.00000
    285      12.3822      0.00000
    286      12.4012      0.00000
    287      12.6491      0.00000
    288      12.6491      0.00000
    289      12.8125      0.00000
    290      12.8125      0.00000
    291      13.3366      0.00000
    292      13.3366      0.00000
    293      13.3642      0.00000
    294      13.3991      0.00000
    295      13.4229      0.00000
    296      13.4229      0.00000
    297      13.5187      0.00000
    298      13.5483      0.00000
    299      13.6004      0.00000
    300      13.7051      0.00000
    301      13.7051      0.00000
    302      13.7181      0.00000
    303      13.7181      0.00000
    304      13.8338      0.00000
    305      13.8338      0.00000
    306      13.9740      0.00000
    307      14.1012      0.00000
    308      14.5387      0.00000
    309      14.5387      0.00000
    310      14.6183      0.00000
    311      14.6710      0.00000
    312      14.6710      0.00000
    313      14.6713      0.00000
    314      14.6713      0.00000
    315      14.6920      0.00000
    316      14.6920      0.00000
    317      14.8373      0.00000
    318      14.8718      0.00000
    319      14.9875      0.00000
    320      14.9875      0.00000
    321      15.0003      0.00000
    322      15.1325      0.00000
    323      15.1635      0.00000
    324      15.1635      0.00000
    325      15.2827      0.00000
    326      15.2827      0.00000
    327      15.3002      0.00000
    328      15.5489      0.00000
    329      15.6108      0.00000
    330      15.6417      0.00000
    331      15.6417      0.00000
    332      15.6672      0.00000
    333      15.6672      0.00000
    334      15.9346      0.00000
    335      15.9906      0.00000
    336      15.9906      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6575      1.00000
      2     -51.6567      1.00000
      3     -51.6567      1.00000
      4     -51.6552      1.00000
      5     -51.6552      1.00000
      6     -51.6544      1.00000
      7     -51.6374      1.00000
      8     -51.6373      1.00000
      9     -51.6330      1.00000
     10     -51.6330      1.00000
     11     -51.6329      1.00000
     12     -51.6329      1.00000
     13     -51.6253      1.00000
     14     -51.6253      1.00000
     15     -51.6252      1.00000
     16     -51.6252      1.00000
     17     -51.6251      1.00000
     18     -51.6251      1.00000
     19     -51.6239      1.00000
     20     -51.6239      1.00000
     21     -51.6239      1.00000
     22     -51.6239      1.00000
     23     -51.6238      1.00000
     24     -51.6237      1.00000
     25     -51.6151      1.00000
     26     -51.6151      1.00000
     27     -51.6150      1.00000
     28     -51.6150      1.00000
     29     -51.6134      1.00000
     30     -51.6134      1.00000
     31     -51.5725      1.00000
     32     -51.5723      1.00000
     33     -51.5718      1.00000
     34     -51.5718      1.00000
     35     -51.5717      1.00000
     36     -51.5717      1.00000
     37     -51.5413      1.00000
     38     -51.5379      1.00000
     39     -51.5379      1.00000
     40     -51.2472      1.00000
     41     -51.2472      1.00000
     42     -51.2472      1.00000
     43     -51.2228      1.00000
     44     -51.2228      1.00000
     45     -51.2228      1.00000
     46     -50.8567      1.00000
     47     -50.8567      1.00000
     48     -50.8567      1.00000
     49      -8.7654      1.00000
     50      -7.9698      1.00000
     51      -7.9098      1.00000
     52      -7.8637      1.00000
     53      -7.8637      1.00000
     54      -7.7818      1.00000
     55      -7.7818      1.00000
     56      -7.1708      1.00000
     57      -6.8952      1.00000
     58      -6.8952      1.00000
     59      -6.8915      1.00000
     60      -6.8915      1.00000
     61      -6.8165      1.00000
     62      -6.7615      1.00000
     63      -6.7615      1.00000
     64      -6.7141      1.00000
     65      -6.7023      1.00000
     66      -6.7023      1.00000
     67      -6.4674      1.00000
     68      -6.4524      1.00000
     69      -6.4524      1.00000
     70      -6.4368      1.00000
     71      -6.3614      1.00000
     72      -6.3614      1.00000
     73      -6.1893      1.00000
     74      -6.1531      1.00000
     75      -6.1088      1.00000
     76      -6.1088      1.00000
     77      -6.0783      1.00000
     78      -5.9052      1.00000
     79      -5.9052      1.00000
     80      -5.8436      1.00000
     81      -1.5433      1.00000
     82      -0.7000      1.00000
     83      -0.4208      1.00000
     84      -0.2307      1.00000
     85      -0.2307      1.00000
     86       0.0880      1.00000
     87       0.0880      1.00000
     88       0.1193      1.00000
     89       0.1631      1.00000
     90       0.1631      1.00000
     91       0.4231      1.00000
     92       0.4916      1.00000
     93       0.4916      1.00000
     94       0.6643      1.00000
     95       0.6643      1.00000
     96       0.8950      1.00000
     97       0.9490      1.00000
     98       0.9490      1.00000
     99       1.0797      1.00000
    100       1.0851      1.00000
    101       1.0851      1.00000
    102       1.1298      1.00000
    103       1.1298      1.00000
    104       1.2020      1.00000
    105       1.3048      1.00000
    106       1.6257      1.00000
    107       1.6257      1.00000
    108       1.8057      1.00000
    109       1.8057      1.00000
    110       1.8818      1.00000
    111       1.9115      1.00000
    112       1.9333      1.00000
    113       1.9333      1.00000
    114       1.9670      1.00000
    115       1.9670      1.00000
    116       2.0075      1.00000
    117       2.0081      1.00000
    118       2.0081      1.00000
    119       2.0372      1.00000
    120       2.0569      1.00000
    121       2.0583      1.00000
    122       2.0583      1.00000
    123       2.1202      1.00000
    124       2.1672      1.00000
    125       2.1672      1.00000
    126       2.2061      1.00000
    127       2.2088      1.00000
    128       2.3496      1.00000
    129       2.3496      1.00000
    130       2.3560      1.00000
    131       2.3560      1.00000
    132       2.4930      1.00000
    133       2.4930      1.00000
    134       2.6046      1.00000
    135       2.6046      1.00000
    136       2.8787      1.00000
    137       2.8903      1.00000
    138       2.8903      1.00000
    139       2.9262      1.00000
    140       2.9525      1.00000
    141       2.9774      1.00000
    142       2.9887      1.00000
    143       2.9887      1.00000
    144       3.0559      1.00000
    145       3.0559      1.00000
    146       3.1206      1.00000
    147       3.1206      1.00000
    148       3.1594      1.00000
    149       3.1641      1.00000
    150       3.1954      1.00000
    151       3.1954      1.00000
    152       3.3170      1.00000
    153       3.3662      1.00000
    154       3.3662      1.00000
    155       3.3854      1.00000
    156       3.4791      1.00000
    157       3.4791      1.00000
    158       3.6293      1.00000
    159       3.7878      1.00000
    160       3.9698      1.00000
    161       3.9698      1.00000
    162       4.1410      1.00000
    163       4.1410      1.00000
    164       4.1491      1.00000
    165       4.1949      1.00000
    166       4.1949      1.00000
    167       4.2257      1.00000
    168       4.4904      1.00000
    169       4.5811      1.00000
    170       4.5811      1.00000
    171       4.6835      1.00000
    172       4.6835      1.00000
    173       4.7237      1.00000
    174       4.8385      1.00000
    175       4.8599      1.00000
    176       4.8599      1.00000
    177       5.1543      1.00000
    178       5.1585      1.00000
    179       5.1585      1.00000
    180       5.1588      1.00000
    181       5.1588      1.00000
    182       5.3286      1.00000
    183       5.3286      1.00000
    184       5.3834      1.00000
    185       5.4189      1.00000
    186       5.5468      1.00000
    187       5.5777      1.00000
    188       5.5777      1.00000
    189       5.6154      1.00000
    190       5.6239      1.00000
    191       5.6239      1.00000
    192       5.6360      1.00000
    193       5.6450      1.00000
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    197       5.7021      1.00000
    198       5.7145      1.00000
    199       5.7339      1.00000
    200       5.7339      1.00000
    201       5.7617      1.00000
    202       5.7617      1.00000
    203       5.7782      1.00000
    204       5.7902      1.00000
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    209       5.9218      1.00000
    210       5.9286      1.00000
    211       5.9286      1.00000
    212       5.9959      1.00000
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    225       6.5685      1.18976
    226       6.6050      1.15116
    227       6.6431      1.06570
    228       6.6431      0.88336
    229       6.7486      0.29508
    230       6.7486      0.27464
    231       6.8348      0.10381
    232       6.8348      0.06591
    233       6.8606      0.03709
    234       6.9914      0.00000
    235       6.9914      0.00000
    236       6.9999      0.00000
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    238       8.0262      0.00000
    239       8.0516      0.00000
    240       8.0588      0.00000
    241       8.0588      0.00000
    242       8.1185      0.00000
    243       8.1323      0.00000
    244       8.1323      0.00000
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    256       8.5025      0.00000
    257       8.7405      0.00000
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    259       9.3069      0.00000
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    262      10.7584      0.00000
    263      10.7584      0.00000
    264      10.9878      0.00000
    265      10.9878      0.00000
    266      11.1516      0.00000
    267      11.2266      0.00000
    268      11.2289      0.00000
    269      11.2289      0.00000
    270      11.4857      0.00000
    271      11.5600      0.00000
    272      11.5600      0.00000
    273      11.6115      0.00000
    274      11.6115      0.00000
    275      11.8434      0.00000
    276      11.9791      0.00000
    277      12.1654      0.00000
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    296      13.1836      0.00000
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    300      13.3803      0.00000
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    305      13.6824      0.00000
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    315      14.8462      0.00000
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    322      15.0189      0.00000
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    324      15.2260      0.00000
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    328      15.4295      0.00000
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    331      15.5429      0.00000
    332      15.5429      0.00000
    333      15.5927      0.00000
    334      15.6570      0.00000
    335      15.6645      0.00000
    336      15.6721      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6575      1.00000
      2     -51.6567      1.00000
      3     -51.6567      1.00000
      4     -51.6552      1.00000
      5     -51.6551      1.00000
      6     -51.6544      1.00000
      7     -51.6374      1.00000
      8     -51.6374      1.00000
      9     -51.6330      1.00000
     10     -51.6330      1.00000
     11     -51.6329      1.00000
     12     -51.6329      1.00000
     13     -51.6253      1.00000
     14     -51.6252      1.00000
     15     -51.6252      1.00000
     16     -51.6252      1.00000
     17     -51.6251      1.00000
     18     -51.6251      1.00000
     19     -51.6239      1.00000
     20     -51.6239      1.00000
     21     -51.6239      1.00000
     22     -51.6238      1.00000
     23     -51.6238      1.00000
     24     -51.6237      1.00000
     25     -51.6151      1.00000
     26     -51.6151      1.00000
     27     -51.6150      1.00000
     28     -51.6150      1.00000
     29     -51.6134      1.00000
     30     -51.6134      1.00000
     31     -51.5725      1.00000
     32     -51.5723      1.00000
     33     -51.5718      1.00000
     34     -51.5718      1.00000
     35     -51.5717      1.00000
     36     -51.5717      1.00000
     37     -51.5413      1.00000
     38     -51.5379      1.00000
     39     -51.5379      1.00000
     40     -51.2472      1.00000
     41     -51.2472      1.00000
     42     -51.2472      1.00000
     43     -51.2228      1.00000
     44     -51.2228      1.00000
     45     -51.2228      1.00000
     46     -50.8567      1.00000
     47     -50.8567      1.00000
     48     -50.8567      1.00000
     49      -8.5658      1.00000
     50      -8.4613      1.00000
     51      -7.8964      1.00000
     52      -7.8610      1.00000
     53      -7.8252      1.00000
     54      -7.7437      1.00000
     55      -7.3082      1.00000
     56      -7.2647      1.00000
     57      -7.1234      1.00000
     58      -7.1055      1.00000
     59      -7.0868      1.00000
     60      -6.8981      1.00000
     61      -6.7373      1.00000
     62      -6.6971      1.00000
     63      -6.6922      1.00000
     64      -6.5974      1.00000
     65      -6.5898      1.00000
     66      -6.5712      1.00000
     67      -6.5609      1.00000
     68      -6.4337      1.00000
     69      -6.4234      1.00000
     70      -6.3847      1.00000
     71      -6.2992      1.00000
     72      -6.2873      1.00000
     73      -6.2709      1.00000
     74      -6.2020      1.00000
     75      -6.1648      1.00000
     76      -6.0968      1.00000
     77      -6.0267      1.00000
     78      -5.9762      1.00000
     79      -5.9164      1.00000
     80      -5.8971      1.00000
     81      -1.0422      1.00000
     82      -0.9165      1.00000
     83      -0.5303      1.00000
     84      -0.3215      1.00000
     85      -0.0765      1.00000
     86       0.0616      1.00000
     87       0.0665      1.00000
     88       0.1719      1.00000
     89       0.2106      1.00000
     90       0.2631      1.00000
     91       0.2756      1.00000
     92       0.3210      1.00000
     93       0.4345      1.00000
     94       0.4533      1.00000
     95       0.4575      1.00000
     96       0.6748      1.00000
     97       0.7346      1.00000
     98       0.9298      1.00000
     99       1.0976      1.00000
    100       1.1247      1.00000
    101       1.1523      1.00000
    102       1.1823      1.00000
    103       1.3678      1.00000
    104       1.3814      1.00000
    105       1.3898      1.00000
    106       1.4389      1.00000
    107       1.4816      1.00000
    108       1.5103      1.00000
    109       1.5754      1.00000
    110       1.6104      1.00000
    111       1.7605      1.00000
    112       1.7884      1.00000
    113       1.8377      1.00000
    114       1.8537      1.00000
    115       1.8785      1.00000
    116       1.8854      1.00000
    117       1.8974      1.00000
    118       1.9149      1.00000
    119       1.9703      1.00000
    120       2.1070      1.00000
    121       2.3090      1.00000
    122       2.3220      1.00000
    123       2.3324      1.00000
    124       2.3560      1.00000
    125       2.3622      1.00000
    126       2.4827      1.00000
    127       2.5275      1.00000
    128       2.5582      1.00000
    129       2.5647      1.00000
    130       2.6031      1.00000
    131       2.6042      1.00000
    132       2.6151      1.00000
    133       2.6693      1.00000
    134       2.6824      1.00000
    135       2.7046      1.00000
    136       2.7673      1.00000
    137       2.7717      1.00000
    138       2.7973      1.00000
    139       2.8383      1.00000
    140       2.9475      1.00000
    141       2.9603      1.00000
    142       2.9724      1.00000
    143       3.0189      1.00000
    144       3.0452      1.00000
    145       3.0515      1.00000
    146       3.1159      1.00000
    147       3.1192      1.00000
    148       3.2101      1.00000
    149       3.2675      1.00000
    150       3.3182      1.00000
    151       3.3381      1.00000
    152       3.3601      1.00000
    153       3.3769      1.00000
    154       3.4121      1.00000
    155       3.4627      1.00000
    156       3.4933      1.00000
    157       3.6064      1.00000
    158       3.6820      1.00000
    159       3.8696      1.00000
    160       3.8771      1.00000
    161       3.9727      1.00000
    162       3.9986      1.00000
    163       4.0823      1.00000
    164       4.0921      1.00000
    165       4.1030      1.00000
    166       4.1428      1.00000
    167       4.2537      1.00000
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    169       4.2776      1.00000
    170       4.2965      1.00000
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    173       4.8145      1.00000
    174       4.8692      1.00000
    175       4.9242      1.00000
    176       4.9286      1.00000
    177       5.1117      1.00000
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    179       5.3056      1.00000
    180       5.3322      1.00000
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    182       5.3701      1.00000
    183       5.4175      1.00000
    184       5.4178      1.00000
    185       5.4358      1.00000
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    187       5.5169      1.00000
    188       5.5379      1.00000
    189       5.5621      1.00000
    190       5.5727      1.00000
    191       5.5729      1.00000
    192       5.5734      1.00000
    193       5.6172      1.00000
    194       5.6197      1.00000
    195       5.6306      1.00000
    196       5.6394      1.00000
    197       5.6710      1.00000
    198       5.6965      1.00000
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    200       5.7059      1.00000
    201       5.7114      1.00000
    202       5.7434      1.00000
    203       5.7592      1.00000
    204       5.7780      1.00000
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    206       5.7954      1.00000
    207       5.8390      1.00000
    208       5.8634      1.00000
    209       5.8663      1.00000
    210       5.9135      1.00000
    211       5.9244      1.00000
    212       6.0005      1.00000
    213       6.0181      1.00000
    214       6.0495      1.00000
    215       6.0762      1.00000
    216       6.1039      1.00000
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    220       6.2531      1.00000
    221       6.2576      1.00000
    222       6.3453      1.00000
    223       6.3801      1.00000
    224       6.4424      1.00000
    225       6.8358      0.66479
    226       6.8601      0.55542
    227       6.8649      0.49898
    228       6.9887      0.13523
    229       7.1947      0.00227
    230       7.2065      0.00150
    231       7.2117     -0.00082
    232       7.3403     -0.00341
    233       7.3419     -0.00177
    234       7.3720      0.00000
    235       7.4625      0.00000
    236       7.4669      0.00000
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    238       7.5168      0.00000
    239       7.5675      0.00000
    240       7.6648      0.00000
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    242       7.7031      0.00000
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    247       8.0175      0.00000
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    256       8.3857      0.00000
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    259      10.0128      0.00000
    260      10.0447      0.00000
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    262      10.3363      0.00000
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    266      10.7494      0.00000
    267      11.1014      0.00000
    268      11.1664      0.00000
    269      11.2569      0.00000
    270      11.5341      0.00000
    271      11.5420      0.00000
    272      11.6241      0.00000
    273      11.6329      0.00000
    274      11.8393      0.00000
    275      11.8490      0.00000
    276      12.0168      0.00000
    277      12.1170      0.00000
    278      12.1207      0.00000
    279      12.2262      0.00000
    280      12.3688      0.00000
    281      12.4005      0.00000
    282      12.6831      0.00000
    283      12.6913      0.00000
    284      12.7447      0.00000
    285      12.7555      0.00000
    286      12.8294      0.00000
    287      12.8326      0.00000
    288      12.8339      0.00000
    289      12.8886      0.00000
    290      12.9035      0.00000
    291      12.9059      0.00000
    292      13.0567      0.00000
    293      13.0817      0.00000
    294      13.2043      0.00000
    295      13.2072      0.00000
    296      13.2955      0.00000
    297      13.3236      0.00000
    298      13.3329      0.00000
    299      13.3346      0.00000
    300      13.4335      0.00000
    301      13.4886      0.00000
    302      13.5644      0.00000
    303      13.6553      0.00000
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    305      13.7093      0.00000
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    307      13.8650      0.00000
    308      13.9353      0.00000
    309      13.9454      0.00000
    310      13.9865      0.00000
    311      14.0637      0.00000
    312      14.0989      0.00000
    313      14.1739      0.00000
    314      14.2612      0.00000
    315      14.2749      0.00000
    316      14.3531      0.00000
    317      14.4166      0.00000
    318      14.4378      0.00000
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    320      14.5945      0.00000
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    327      15.1046      0.00000
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    329      15.1897      0.00000
    330      15.2648      0.00000
    331      15.2674      0.00000
    332      15.3443      0.00000
    333      15.4151      0.00000
    334      15.4862      0.00000
    335      15.4868      0.00000
    336      15.4954      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6575      1.00000
      2     -51.6567      1.00000
      3     -51.6567      1.00000
      4     -51.6551      1.00000
      5     -51.6551      1.00000
      6     -51.6544      1.00000
      7     -51.6374      1.00000
      8     -51.6373      1.00000
      9     -51.6330      1.00000
     10     -51.6330      1.00000
     11     -51.6329      1.00000
     12     -51.6329      1.00000
     13     -51.6253      1.00000
     14     -51.6252      1.00000
     15     -51.6252      1.00000
     16     -51.6252      1.00000
     17     -51.6251      1.00000
     18     -51.6251      1.00000
     19     -51.6239      1.00000
     20     -51.6239      1.00000
     21     -51.6239      1.00000
     22     -51.6238      1.00000
     23     -51.6238      1.00000
     24     -51.6237      1.00000
     25     -51.6151      1.00000
     26     -51.6151      1.00000
     27     -51.6150      1.00000
     28     -51.6150      1.00000
     29     -51.6134      1.00000
     30     -51.6134      1.00000
     31     -51.5725      1.00000
     32     -51.5723      1.00000
     33     -51.5718      1.00000
     34     -51.5718      1.00000
     35     -51.5717      1.00000
     36     -51.5717      1.00000
     37     -51.5413      1.00000
     38     -51.5379      1.00000
     39     -51.5379      1.00000
     40     -51.2472      1.00000
     41     -51.2472      1.00000
     42     -51.2472      1.00000
     43     -51.2228      1.00000
     44     -51.2228      1.00000
     45     -51.2228      1.00000
     46     -50.8567      1.00000
     47     -50.8567      1.00000
     48     -50.8567      1.00000
     49      -8.4164      1.00000
     50      -8.2740      1.00000
     51      -8.2513      1.00000
     52      -8.2406      1.00000
     53      -7.5447      1.00000
     54      -7.4962      1.00000
     55      -7.4843      1.00000
     56      -7.4249      1.00000
     57      -7.0836      1.00000
     58      -7.0705      1.00000
     59      -7.0246      1.00000
     60      -6.9253      1.00000
     61      -6.6722      1.00000
     62      -6.6303      1.00000
     63      -6.6120      1.00000
     64      -6.5929      1.00000
     65      -6.5646      1.00000
     66      -6.5371      1.00000
     67      -6.4867      1.00000
     68      -6.4631      1.00000
     69      -6.4131      1.00000
     70      -6.3825      1.00000
     71      -6.3649      1.00000
     72      -6.3571      1.00000
     73      -6.3105      1.00000
     74      -6.1900      1.00000
     75      -6.1684      1.00000
     76      -6.0765      1.00000
     77      -6.0309      1.00000
     78      -6.0115      1.00000
     79      -5.9481      1.00000
     80      -5.9114      1.00000
     81      -0.7996      1.00000
     82      -0.6804      1.00000
     83      -0.6559      1.00000
     84      -0.4452      1.00000
     85      -0.2803      1.00000
     86      -0.2564      1.00000
     87      -0.2096      1.00000
     88       0.2547      1.00000
     89       0.3044      1.00000
     90       0.3482      1.00000
     91       0.3959      1.00000
     92       0.5596      1.00000
     93       0.5972      1.00000
     94       0.7108      1.00000
     95       0.7367      1.00000
     96       0.7382      1.00000
     97       0.8207      1.00000
     98       0.8758      1.00000
     99       0.9654      1.00000
    100       0.9670      1.00000
    101       1.0975      1.00000
    102       1.1342      1.00000
    103       1.1426      1.00000
    104       1.2310      1.00000
    105       1.2432      1.00000
    106       1.2433      1.00000
    107       1.2510      1.00000
    108       1.2633      1.00000
    109       1.3314      1.00000
    110       1.3958      1.00000
    111       1.5501      1.00000
    112       1.6093      1.00000
    113       1.8970      1.00000
    114       1.9619      1.00000
    115       1.9957      1.00000
    116       2.0002      1.00000
    117       2.0349      1.00000
    118       2.0787      1.00000
    119       2.1464      1.00000
    120       2.1966      1.00000
    121       2.2657      1.00000
    122       2.3739      1.00000
    123       2.4212      1.00000
    124       2.4240      1.00000
    125       2.5227      1.00000
    126       2.5477      1.00000
    127       2.5605      1.00000
    128       2.6315      1.00000
    129       2.6358      1.00000
    130       2.6969      1.00000
    131       2.7026      1.00000
    132       2.7286      1.00000
    133       2.7402      1.00000
    134       2.7575      1.00000
    135       2.7577      1.00000
    136       2.7757      1.00000
    137       2.7793      1.00000
    138       2.8191      1.00000
    139       2.8383      1.00000
    140       2.8390      1.00000
    141       2.8650      1.00000
    142       2.8908      1.00000
    143       2.9093      1.00000
    144       2.9710      1.00000
    145       3.0270      1.00000
    146       3.0488      1.00000
    147       3.0664      1.00000
    148       3.1424      1.00000
    149       3.1786      1.00000
    150       3.2143      1.00000
    151       3.2783      1.00000
    152       3.2966      1.00000
    153       3.3567      1.00000
    154       3.4341      1.00000
    155       3.4906      1.00000
    156       3.5060      1.00000
    157       3.7474      1.00000
    158       3.8244      1.00000
    159       3.9162      1.00000
    160       3.9778      1.00000
    161       3.9913      1.00000
    162       3.9974      1.00000
    163       4.0981      1.00000
    164       4.1253      1.00000
    165       4.1466      1.00000
    166       4.1822      1.00000
    167       4.2120      1.00000
    168       4.2291      1.00000
    169       4.2642      1.00000
    170       4.4031      1.00000
    171       4.4223      1.00000
    172       4.4423      1.00000
    173       4.8984      1.00000
    174       4.9048      1.00000
    175       4.9332      1.00000
    176       4.9856      1.00000
    177       5.1813      1.00000
    178       5.2639      1.00000
    179       5.2641      1.00000
    180       5.2650      1.00000
    181       5.2952      1.00000
    182       5.3642      1.00000
    183       5.4009      1.00000
    184       5.4514      1.00000
    185       5.4739      1.00000
    186       5.4773      1.00000
    187       5.4965      1.00000
    188       5.5144      1.00000
    189       5.5771      1.00000
    190       5.5929      1.00000
    191       5.5934      1.00000
    192       5.6063      1.00000
    193       5.6065      1.00000
    194       5.6302      1.00000
    195       5.6474      1.00000
    196       5.6537      1.00000
    197       5.6770      1.00000
    198       5.6825      1.00000
    199       5.6868      1.00000
    200       5.7054      1.00000
    201       5.7182      1.00000
    202       5.7349      1.00000
    203       5.7363      1.00000
    204       5.7528      1.00000
    205       5.7684      1.00000
    206       5.7809      1.00000
    207       5.8018      1.00000
    208       5.8347      1.00000
    209       5.8722      1.00000
    210       5.9026      1.00000
    211       5.9277      1.00000
    212       5.9624      1.00000
    213       5.9710      1.00000
    214       5.9887      1.00000
    215       6.0006      1.00000
    216       6.0404      1.00000
    217       6.0748      1.00000
    218       6.0826      1.00000
    219       6.1116      1.00000
    220       6.1227      1.00000
    221       6.2745      1.00000
    222       6.2838      1.00000
    223       6.3590      1.00000
    224       6.3792      1.00000
    225       7.1838     -0.00519
    226       7.2216     -0.05726
    227       7.2684     -0.09104
    228       7.3225     -0.06617
    229       7.3563     -0.01865
    230       7.3635     -0.01660
    231       7.3892     -0.01004
    232       7.4357     -0.00503
    233       7.4934     -0.00393
    234       7.4965      0.00000
    235       7.5232      0.00000
    236       7.5433      0.00000
    237       7.6337      0.00000
    238       7.6483      0.00000
    239       7.6498      0.00000
    240       7.6858      0.00000
    241       7.7012      0.00000
    242       7.7207      0.00000
    243       7.7276      0.00000
    244       7.7306      0.00000
    245       7.7528      0.00000
    246       7.7785      0.00000
    247       7.8423      0.00000
    248       7.8510      0.00000
    249       7.8855      0.00000
    250       7.8885      0.00000
    251       7.9116      0.00000
    252       7.9673      0.00000
    253       8.1306      0.00000
    254       8.2224      0.00000
    255       8.2480      0.00000
    256       8.2630      0.00000
    257       9.8915      0.00000
    258       9.9828      0.00000
    259      10.0624      0.00000
    260      10.0692      0.00000
    261      10.3087      0.00000
    262      10.3739      0.00000
    263      10.5218      0.00000
    264      10.5714      0.00000
    265      10.6868      0.00000
    266      10.6940      0.00000
    267      10.7095      0.00000
    268      10.8705      0.00000
    269      10.9412      0.00000
    270      10.9480      0.00000
    271      11.0919      0.00000
    272      11.1579      0.00000
    273      11.4015      0.00000
    274      11.7324      0.00000
    275      11.7575      0.00000
    276      11.9482      0.00000
    277      11.9534      0.00000
    278      12.0186      0.00000
    279      12.2064      0.00000
    280      12.2153      0.00000
    281      12.2822      0.00000
    282      12.5441      0.00000
    283      12.5699      0.00000
    284      12.5888      0.00000
    285      12.7315      0.00000
    286      12.8147      0.00000
    287      12.8149      0.00000
    288      12.8209      0.00000
    289      12.9338      0.00000
    290      12.9590      0.00000
    291      13.0397      0.00000
    292      13.0898      0.00000
    293      13.1832      0.00000
    294      13.3156      0.00000
    295      13.3330      0.00000
    296      13.3448      0.00000
    297      13.3821      0.00000
    298      13.3950      0.00000
    299      13.4124      0.00000
    300      13.4528      0.00000
    301      13.4742      0.00000
    302      13.4981      0.00000
    303      13.5270      0.00000
    304      13.5273      0.00000
    305      13.7203      0.00000
    306      13.7664      0.00000
    307      13.7773      0.00000
    308      13.7895      0.00000
    309      13.8019      0.00000
    310      13.9868      0.00000
    311      14.0093      0.00000
    312      14.1602      0.00000
    313      14.2511      0.00000
    314      14.2914      0.00000
    315      14.3946      0.00000
    316      14.5743      0.00000
    317      14.6113      0.00000
    318      14.6629      0.00000
    319      14.7385      0.00000
    320      14.8021      0.00000
    321      14.9215      0.00000
    322      14.9902      0.00000
    323      15.1370      0.00000
    324      15.1398      0.00000
    325      15.1404      0.00000
    326      15.1791      0.00000
    327      15.3446      0.00000
    328      15.3734      0.00000
    329      15.3946      0.00000
    330      15.4482      0.00000
    331      15.4645      0.00000
    332      15.5621      0.00000
    333      15.5757      0.00000
    334      15.6677      0.00000
    335      15.7114      0.00000
    336      15.7837      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6575      1.00000
      2     -51.6567      1.00000
      3     -51.6567      1.00000
      4     -51.6551      1.00000
      5     -51.6551      1.00000
      6     -51.6544      1.00000
      7     -51.6375      1.00000
      8     -51.6373      1.00000
      9     -51.6330      1.00000
     10     -51.6330      1.00000
     11     -51.6329      1.00000
     12     -51.6329      1.00000
     13     -51.6253      1.00000
     14     -51.6253      1.00000
     15     -51.6252      1.00000
     16     -51.6252      1.00000
     17     -51.6251      1.00000
     18     -51.6251      1.00000
     19     -51.6239      1.00000
     20     -51.6239      1.00000
     21     -51.6239      1.00000
     22     -51.6239      1.00000
     23     -51.6238      1.00000
     24     -51.6237      1.00000
     25     -51.6151      1.00000
     26     -51.6151      1.00000
     27     -51.6150      1.00000
     28     -51.6150      1.00000
     29     -51.6134      1.00000
     30     -51.6134      1.00000
     31     -51.5725      1.00000
     32     -51.5723      1.00000
     33     -51.5718      1.00000
     34     -51.5718      1.00000
     35     -51.5717      1.00000
     36     -51.5717      1.00000
     37     -51.5413      1.00000
     38     -51.5379      1.00000
     39     -51.5379      1.00000
     40     -51.2472      1.00000
     41     -51.2472      1.00000
     42     -51.2472      1.00000
     43     -51.2228      1.00000
     44     -51.2228      1.00000
     45     -51.2228      1.00000
     46     -50.8567      1.00000
     47     -50.8567      1.00000
     48     -50.8567      1.00000
     49      -8.3327      1.00000
     50      -8.2792      1.00000
     51      -8.1656      1.00000
     52      -8.1656      1.00000
     53      -7.7564      1.00000
     54      -7.7564      1.00000
     55      -7.6827      1.00000
     56      -7.6006      1.00000
     57      -6.8082      1.00000
     58      -6.7770      1.00000
     59      -6.7770      1.00000
     60      -6.7636      1.00000
     61      -6.6621      1.00000
     62      -6.6621      1.00000
     63      -6.5668      1.00000
     64      -6.5668      1.00000
     65      -6.5453      1.00000
     66      -6.5453      1.00000
     67      -6.4996      1.00000
     68      -6.4412      1.00000
     69      -6.4412      1.00000
     70      -6.4150      1.00000
     71      -6.3886      1.00000
     72      -6.3886      1.00000
     73      -6.3677      1.00000
     74      -6.2484      1.00000
     75      -6.2484      1.00000
     76      -6.1072      1.00000
     77      -6.0314      1.00000
     78      -6.0314      1.00000
     79      -5.9835      1.00000
     80      -5.9561      1.00000
     81      -0.7333      1.00000
     82      -0.5860      1.00000
     83      -0.5860      1.00000
     84      -0.5195      1.00000
     85      -0.3561      1.00000
     86      -0.3561      1.00000
     87      -0.0063      1.00000
     88       0.2491      1.00000
     89       0.3867      1.00000
     90       0.3867      1.00000
     91       0.4937      1.00000
     92       0.4937      1.00000
     93       0.5027      1.00000
     94       0.5281      1.00000
     95       0.5281      1.00000
     96       0.5296      1.00000
     97       0.8332      1.00000
     98       0.9394      1.00000
     99       0.9394      1.00000
    100       1.0171      1.00000
    101       1.1006      1.00000
    102       1.1006      1.00000
    103       1.1141      1.00000
    104       1.1141      1.00000
    105       1.1871      1.00000
    106       1.1871      1.00000
    107       1.3982      1.00000
    108       1.4505      1.00000
    109       1.7799      1.00000
    110       1.7799      1.00000
    111       1.7990      1.00000
    112       1.8262      1.00000
    113       1.8262      1.00000
    114       1.8263      1.00000
    115       1.9855      1.00000
    116       1.9958      1.00000
    117       1.9958      1.00000
    118       2.0010      1.00000
    119       2.0010      1.00000
    120       2.0498      1.00000
    121       2.2889      1.00000
    122       2.3841      1.00000
    123       2.3841      1.00000
    124       2.4045      1.00000
    125       2.4045      1.00000
    126       2.5066      1.00000
    127       2.5066      1.00000
    128       2.5142      1.00000
    129       2.5344      1.00000
    130       2.5568      1.00000
    131       2.5568      1.00000
    132       2.5968      1.00000
    133       2.5968      1.00000
    134       2.6097      1.00000
    135       2.6481      1.00000
    136       2.6872      1.00000
    137       2.6872      1.00000
    138       2.8356      1.00000
    139       2.8356      1.00000
    140       2.8394      1.00000
    141       2.8394      1.00000
    142       2.8437      1.00000
    143       2.8530      1.00000
    144       3.0293      1.00000
    145       3.0453      1.00000
    146       3.0453      1.00000
    147       3.0517      1.00000
    148       3.0852      1.00000
    149       3.0852      1.00000
    150       3.1110      1.00000
    151       3.1972      1.00000
    152       3.1972      1.00000
    153       3.3766      1.00000
    154       3.3766      1.00000
    155       3.4231      1.00000
    156       3.6233      1.00000
    157       3.7194      1.00000
    158       3.7597      1.00000
    159       3.7597      1.00000
    160       3.8806      1.00000
    161       3.8806      1.00000
    162       4.0632      1.00000
    163       4.0632      1.00000
    164       4.3299      1.00000
    165       4.4472      1.00000
    166       4.4996      1.00000
    167       4.5913      1.00000
    168       4.5913      1.00000
    169       4.8706      1.00000
    170       4.8716      1.00000
    171       4.9260      1.00000
    172       4.9260      1.00000
    173       5.0028      1.00000
    174       5.0028      1.00000
    175       5.0374      1.00000
    176       5.0374      1.00000
    177       5.1865      1.00000
    178       5.1865      1.00000
    179       5.2076      1.00000
    180       5.2076      1.00000
    181       5.2312      1.00000
    182       5.2527      1.00000
    183       5.2934      1.00000
    184       5.2934      1.00000
    185       5.3540      1.00000
    186       5.3540      1.00000
    187       5.4090      1.00000
    188       5.4214      1.00000
    189       5.5455      1.00000
    190       5.5579      1.00000
    191       5.5579      1.00000
    192       5.5819      1.00000
    193       5.5819      1.00000
    194       5.6129      1.00000
    195       5.6186      1.00000
    196       5.6186      1.00000
    197       5.6357      1.00000
    198       5.6583      1.00000
    199       5.6914      1.00000
    200       5.6914      1.00000
    201       5.7119      1.00000
    202       5.7550      1.00000
    203       5.7974      1.00000
    204       5.7974      1.00000
    205       5.8041      1.00000
    206       5.8041      1.00000
    207       5.8588      1.00000
    208       5.8588      1.00000
    209       5.8590      1.00000
    210       5.9346      1.00000
    211       5.9490      1.00000
    212       5.9490      1.00000
    213       5.9531      1.00000
    214       5.9531      1.00000
    215       5.9625      1.00000
    216       5.9903      1.00000
    217       6.0213      1.00000
    218       6.0213      1.00000
    219       6.0224      1.00000
    220       6.0224      1.00000
    221       6.0913      1.00000
    222       6.1896      1.00000
    223       6.1896      1.00000
    224       6.2046      1.00000
    225       7.2053     -0.01970
    226       7.2053     -0.02724
    227       7.2239     -0.04000
    228       7.3407     -0.05303
    229       7.3407     -0.01845
    230       7.3976     -0.02176
    231       7.4102     -0.01140
    232       7.4529     -0.00687
    233       7.4529     -0.00388
    234       7.5313      0.00000
    235       7.5313      0.00000
    236       7.5768      0.00000
    237       7.6028      0.00000
    238       7.6028      0.00000
    239       7.6550      0.00000
    240       7.6550      0.00000
    241       7.7017      0.00000
    242       7.7442      0.00000
    243       7.7442      0.00000
    244       7.7980      0.00000
    245       7.8835      0.00000
    246       7.8835      0.00000
    247       7.9731      0.00000
    248       8.0245      0.00000
    249       8.1725      0.00000
    250       8.1725      0.00000
    251       8.2288      0.00000
    252       8.2666      0.00000
    253       8.2666      0.00000
    254       8.3335      0.00000
    255       8.3499      0.00000
    256       8.3499      0.00000
    257       9.1878      0.00000
    258       9.6147      0.00000
    259       9.6147      0.00000
    260       9.9342      0.00000
    261      10.0444      0.00000
    262      10.2062      0.00000
    263      10.2062      0.00000
    264      10.2812      0.00000
    265      10.3370      0.00000
    266      10.3370      0.00000
    267      10.5209      0.00000
    268      10.8709      0.00000
    269      10.8709      0.00000
    270      10.9201      0.00000
    271      10.9201      0.00000
    272      11.1577      0.00000
    273      11.3519      0.00000
    274      11.3519      0.00000
    275      11.6532      0.00000
    276      11.6532      0.00000
    277      11.6931      0.00000
    278      11.7472      0.00000
    279      11.8253      0.00000
    280      12.0027      0.00000
    281      12.0761      0.00000
    282      12.0761      0.00000
    283      12.1309      0.00000
    284      12.1309      0.00000
    285      12.3924      0.00000
    286      12.4248      0.00000
    287      12.6784      0.00000
    288      12.6784      0.00000
    289      12.8366      0.00000
    290      12.8366      0.00000
    291      13.3805      0.00000
    292      13.4033      0.00000
    293      13.4033      0.00000
    294      13.4228      0.00000
    295      13.4568      0.00000
    296      13.4568      0.00000
    297      13.5583      0.00000
    298      13.5741      0.00000
    299      13.6149      0.00000
    300      13.7189      0.00000
    301      13.7189      0.00000
    302      13.7366      0.00000
    303      13.7366      0.00000
    304      13.8775      0.00000
    305      13.8775      0.00000
    306      13.9989      0.00000
    307      14.1275      0.00000
    308      14.5726      0.00000
    309      14.5726      0.00000
    310      14.6323      0.00000
    311      14.6866      0.00000
    312      14.6866      0.00000
    313      14.6993      0.00000
    314      14.6993      0.00000
    315      14.7195      0.00000
    316      14.7195      0.00000
    317      14.8592      0.00000
    318      14.8955      0.00000
    319      15.0034      0.00000
    320      15.0034      0.00000
    321      15.0341      0.00000
    322      15.1541      0.00000
    323      15.2133      0.00000
    324      15.2133      0.00000
    325      15.2984      0.00000
    326      15.2984      0.00000
    327      15.3082      0.00000
    328      15.5736      0.00000
    329      15.6231      0.00000
    330      15.6765      0.00000
    331      15.6765      0.00000
    332      15.6909      0.00000
    333      15.6909      0.00000
    334      15.9690      0.00000
    335      16.0101      0.00000
    336      16.0101      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.503  14.494  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 14.494  24.708  -0.000  -0.000  -0.001  -0.001  -0.001  -0.002
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.001   0.000   0.000   1.983   0.000   0.000   5.731
 -0.001  -0.001   5.731   0.000   0.000  16.468   0.000   0.000
 -0.001  -0.001   0.000   5.731   0.000   0.000  16.468   0.000
 -0.001  -0.002   0.000   0.000   5.731   0.000   0.000  16.468
 pseudopotential strength for first ion, spin component:           2
  8.502  14.493  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 14.493  24.706  -0.000  -0.000  -0.001  -0.001  -0.001  -0.002
 -0.000  -0.000   1.983   0.000   0.000   5.730   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.730   0.000
 -0.000  -0.001   0.000   0.000   1.983   0.000   0.000   5.730
 -0.001  -0.001   5.730   0.000   0.000  16.466   0.000   0.000
 -0.001  -0.001   0.000   5.730   0.000   0.000  16.466   0.000
 -0.001  -0.002   0.000   0.000   5.730   0.000   0.000  16.466
 total augmentation occupancy for first ion, spin component:           1
  3.643  -1.007   0.010   0.010   0.008  -0.001  -0.001  -0.001
 -1.007   0.334  -0.002  -0.002   0.000   0.000   0.000   0.000
  0.010  -0.002   1.208  -0.015  -0.019  -0.086   0.001   0.001
  0.010  -0.002  -0.015   1.208  -0.019   0.001  -0.086   0.001
  0.008   0.000  -0.019  -0.019   1.202   0.001   0.001  -0.085
 -0.001   0.000  -0.086   0.001   0.001   0.007  -0.000  -0.000
 -0.001   0.000   0.001  -0.086   0.001  -0.000   0.007  -0.000
 -0.001   0.000   0.001   0.001  -0.085  -0.000  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.018  -0.007  -0.002  -0.002   0.001   0.000   0.000  -0.000
 -0.007   0.003  -0.001  -0.001   0.000   0.000   0.000  -0.000
 -0.002  -0.001   0.008   0.002  -0.003  -0.000  -0.000   0.000
 -0.002  -0.001   0.002   0.008  -0.003  -0.000  -0.000   0.000
  0.001   0.000  -0.003  -0.003   0.011   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.388   0.357   0.000   0.745
    2        0.388   0.357   0.000   0.745
    3        0.387   0.358   0.000   0.744
    4        0.387   0.358   0.000   0.745
    5        0.387   0.358   0.000   0.745
    6        0.387   0.358   0.000   0.744
    7        0.389   0.299   0.000   0.687
    8        0.423   6.535   7.370  14.328
    9        0.421   6.522   7.399  14.341
   10        0.421   6.522   7.390  14.332
   11        0.413   6.509   7.420  14.342
   12        0.396   6.462   7.405  14.263
   13        0.421   6.522   7.390  14.332
   14        0.423   6.534   7.422  14.379
   15        0.420   6.521   7.475  14.416
   16        0.421   6.522   7.399  14.341
   17        0.422   6.535   7.447  14.403
   18        0.423   6.535   7.370  14.328
   19        0.395   6.467   7.400  14.262
   20        0.423   6.534   7.422  14.379
   21        0.422   6.535   7.447  14.403
   22        0.420   6.521   7.475  14.416
   23        0.394   6.472   7.430  14.296
   24        1.343   2.339   0.000   3.682
   25        1.328   2.388   0.000   3.716
   26        1.358   2.302   0.000   3.661
   27        1.327   2.381   0.000   3.708
   28        1.343   2.334   0.000   3.677
   29        1.327   2.386   0.000   3.713
   30        1.343   2.355   0.000   3.698
   31        1.358   2.302   0.000   3.661
   32        1.327   2.385   0.000   3.712
   33        1.327   2.387   0.000   3.714
   34        1.327   2.385   0.000   3.711
   35        1.328   2.385   0.000   3.713
   36        1.327   2.381   0.000   3.708
   37        1.343   2.339   0.000   3.682
   38        1.330   2.383   0.000   3.713
   39        1.327   2.385   0.000   3.711
   40        1.327   2.386   0.000   3.713
   41        1.328   2.386   0.000   3.714
   42        1.327   2.386   0.000   3.713
   43        1.343   2.334   0.000   3.677
   44        1.328   2.385   0.000   3.713
   45        1.327   2.385   0.000   3.712
   46        1.328   2.390   0.000   3.718
   47        1.327   2.386   0.000   3.713
   48        1.328   2.390   0.000   3.719
   49        1.328   2.386   0.000   3.714
   50        1.328   2.388   0.000   3.716
   51        1.327   2.387   0.000   3.714
   52        1.343   2.355   0.000   3.698
   53        1.330   2.383   0.000   3.713
   54        1.328   2.390   0.000   3.719
   55        1.328   2.390   0.000   3.718
--------------------------------------------------
tot         52.012 182.615 118.659 353.285
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.002   0.003   0.000   0.005
    2        0.002   0.003   0.000   0.005
    3        0.001   0.003   0.000   0.003
    4        0.002   0.003   0.000   0.005
    5        0.002   0.003   0.000   0.005
    6        0.001   0.003   0.000   0.003
    7        0.016   0.025   0.000   0.041
    8       -0.000   0.000   0.020   0.020
    9       -0.000   0.000   0.032   0.032
   10       -0.000   0.001   0.042   0.042
   11        0.001   0.001   0.238   0.240
   12        0.003   0.004   0.453   0.460
   13       -0.000   0.001   0.042   0.042
   14       -0.000  -0.000   0.024   0.023
   15       -0.000   0.000   0.051   0.050
   16       -0.000   0.000   0.032   0.032
   17       -0.000  -0.000   0.044   0.043
   18       -0.000   0.000   0.020   0.020
   19        0.003   0.006   0.448   0.457
   20       -0.000  -0.000   0.024   0.023
   21       -0.000  -0.000   0.044   0.043
   22       -0.000   0.000   0.051   0.050
   23        0.003   0.007   0.521   0.531
   24        0.005   0.006   0.000   0.012
   25        0.002  -0.001   0.000   0.001
   26        0.000  -0.004   0.000  -0.003
   27        0.003  -0.005   0.000  -0.002
   28        0.004   0.002   0.000   0.007
   29        0.003  -0.002   0.000   0.001
   30        0.005   0.018   0.000   0.023
   31        0.000  -0.004   0.000  -0.003
   32        0.002  -0.004   0.000  -0.002
   33        0.002  -0.005   0.000  -0.003
   34        0.002  -0.004   0.000  -0.002
   35        0.001  -0.000   0.000   0.001
   36        0.003  -0.005   0.000  -0.002
   37        0.005   0.006   0.000   0.012
   38        0.001  -0.001   0.000   0.000
   39        0.002  -0.004   0.000  -0.002
   40        0.003  -0.002   0.000   0.001
   41        0.001  -0.001   0.000  -0.000
   42        0.002  -0.005   0.000  -0.003
   43        0.004   0.002   0.000   0.007
   44        0.001  -0.000   0.000   0.001
   45        0.002  -0.004   0.000  -0.002
   46        0.003  -0.002   0.000   0.001
   47        0.002  -0.005   0.000  -0.003
   48        0.003  -0.003   0.000   0.000
   49        0.001  -0.001   0.000  -0.000
   50        0.002  -0.001   0.000   0.001
   51        0.002  -0.005   0.000  -0.003
   52        0.005   0.018   0.000   0.023
   53        0.001  -0.001   0.000   0.000
   54        0.003  -0.003   0.000   0.000
   55        0.003  -0.002   0.000   0.001
--------------------------------------------------
tot          0.111   0.043   2.083   2.238
 
    CHARGE:  cpu time    0.5055: real time    0.5088
    FORLOC:  cpu time    0.0126: real time    0.0126
    FORNL :  cpu time    2.0904: real time    2.1032
    STRESS:  cpu time    6.1524: real time    6.1909
    FORCOR:  cpu time    0.0872: real time    0.0877
    FORHAR:  cpu time    0.0205: real time    0.0205
    MIXING:  cpu time    0.0043: real time    0.0044
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1269.90712  1269.90712  1269.90712
  Ewald   -9880.36865 -9880.36865 -9880.36865   289.24926  -289.24926   289.24926
  Hartree  7597.57715  7597.57715  7597.57715   188.76369  -188.76369   188.76369
  E(xc)   -2320.27776 -2320.27776 -2320.27776     0.16878    -0.16878     0.16878
  Local   -5097.01321 -5097.01321 -5097.01321  -472.63666   472.63666  -472.63666
  n-local  1920.63173  1925.53885  1930.17951     0.64020    -0.15401     0.26472
  augment  1768.60427  1768.60427  1768.60427    -1.30472     1.30472    -1.30472
  Kinetic  4722.46027  4739.25113  4744.73813    -5.48292     6.74132    -6.27932
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.63786    -0.63786    -0.63786    -1.57453     1.57453    -1.57453
  in kB      -1.15412    -1.15412    -1.15412    -2.84890     2.84890    -2.84890
  external pressure =       -1.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      885.49
      direct lattice vectors                 reciprocal lattice vectors
     9.602725095  0.000000000  0.000000000     0.104137106  0.000000000  0.000000000
     0.000000000  9.602725095  0.000000000     0.000000000  0.104137106  0.000000000
     0.000000000  0.000000000  9.602725095     0.000000000  0.000000000  0.104137106

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.175E+01 -.156E+01 -.156E+01   0.198E+01 0.174E+01 0.174E+01   -.171E+00 -.148E+00 -.148E+00   -.221E-04 -.192E-04 -.192E-04
   0.175E+01 0.156E+01 0.156E+01   -.198E+01 -.174E+01 -.174E+01   0.171E+00 0.148E+00 0.148E+00   0.221E-04 0.192E-04 0.192E-04
   0.156E+01 -.156E+01 0.175E+01   -.174E+01 0.174E+01 -.198E+01   0.148E+00 -.148E+00 0.171E+00   0.192E-04 -.192E-04 0.221E-04
   0.156E+01 0.175E+01 -.156E+01   -.174E+01 -.198E+01 0.174E+01   0.148E+00 0.171E+00 -.148E+00   0.192E-04 0.221E-04 -.192E-04
   -.156E+01 -.175E+01 0.156E+01   0.174E+01 0.198E+01 -.174E+01   -.148E+00 -.171E+00 0.148E+00   -.192E-04 -.221E-04 0.192E-04
   -.156E+01 0.156E+01 -.175E+01   0.174E+01 -.174E+01 0.198E+01   -.148E+00 0.148E+00 -.171E+00   -.192E-04 0.192E-04 -.221E-04
   -.130E-12 0.819E-12 -.105E-11   0.165E-13 0.155E-14 0.195E-13   -.795E-26 0.303E-26 0.206E-26   -.333E-13 0.495E-13 0.123E-12
   0.307E-07 0.218E+02 -.218E+02   0.147E-12 -.205E+02 0.205E+02   0.678E-19 -.135E+01 0.135E+01   -.542E-12 -.137E-03 0.137E-03
   -.477E+02 -.328E+02 0.477E+02   0.480E+02 0.304E+02 -.480E+02   -.131E+00 0.267E+01 0.131E+00   -.240E-03 -.223E-04 0.240E-03
   0.477E+02 -.477E+02 0.328E+02   -.480E+02 0.480E+02 -.304E+02   0.131E+00 -.131E+00 -.267E+01   0.240E-03 -.240E-03 0.223E-04
   -.115E-10 0.412E-10 0.591E-11   0.243E-12 0.170E-12 0.252E-12   -.395E-24 -.284E-23 -.618E-24   0.539E-12 -.473E-12 -.986E-12
   0.297E-11 -.580E-12 0.194E-10   0.999E-13 -.462E-13 0.782E-13   0.110E-23 0.803E-25 -.333E-24   0.276E-12 0.437E-12 -.917E-12
   -.477E+02 0.477E+02 -.328E+02   0.480E+02 -.480E+02 0.304E+02   -.131E+00 0.131E+00 0.267E+01   -.240E-03 0.240E-03 -.223E-04
   -.218E+02 0.859E-07 -.218E+02   0.205E+02 -.273E-13 0.205E+02   0.135E+01 0.403E-19 0.135E+01   0.137E-03 0.718E-12 0.137E-03
   0.328E+02 0.477E+02 0.477E+02   -.304E+02 -.480E+02 -.480E+02   -.267E+01 0.131E+00 0.131E+00   0.223E-04 0.240E-03 0.240E-03
   0.477E+02 0.328E+02 -.477E+02   -.480E+02 -.304E+02 0.480E+02   0.131E+00 -.267E+01 -.131E+00   0.240E-03 0.223E-04 -.240E-03
   -.218E+02 -.218E+02 0.806E-05   0.205E+02 0.205E+02 -.533E-13   0.135E+01 0.135E+01 -.812E-18   0.137E-03 0.137E-03 0.106E-11
   -.307E-07 -.218E+02 0.218E+02   -.568E-13 0.205E+02 -.205E+02   -.162E-18 0.135E+01 -.135E+01   -.397E-12 0.137E-03 -.137E-03
   0.292E-11 0.311E-11 0.175E-10   0.226E-12 -.273E-13 -.977E-13   0.908E-24 0.770E-25 -.732E-24   0.479E-12 -.331E-12 0.706E-12
   0.218E+02 -.859E-07 0.218E+02   -.205E+02 -.426E-13 -.205E+02   -.135E+01 0.803E-19 -.135E+01   -.137E-03 0.696E-12 -.137E-03
   0.218E+02 0.218E+02 -.806E-05   -.205E+02 -.205E+02 -.163E-12   -.135E+01 -.135E+01 0.813E-18   -.137E-03 -.137E-03 0.119E-11
   -.328E+02 -.477E+02 -.477E+02   0.304E+02 0.480E+02 0.480E+02   0.267E+01 -.131E+00 -.131E+00   -.223E-04 -.240E-03 -.240E-03
   0.958E-11 0.302E-10 0.347E-10   -.160E-13 0.160E-12 0.171E-12   -.474E-24 0.603E-24 0.437E-24   0.287E-12 0.655E-12 0.820E-12
   -.210E+03 -.162E+03 0.210E+03   0.212E+03 0.163E+03 -.212E+03   -.216E+01 -.588E+00 0.216E+01   0.415E-04 -.357E-04 -.415E-04
   0.199E+03 -.199E+03 0.198E+03   -.200E+03 0.200E+03 -.197E+03   -.642E-01 0.642E-01 -.141E+00   -.392E-04 0.392E-04 0.189E-03
   0.223E+03 -.223E+03 -.223E+03   -.226E+03 0.226E+03 0.226E+03   0.323E+01 -.323E+01 -.323E+01   0.746E-05 -.746E-05 -.746E-05
   -.198E+03 -.199E+03 -.199E+03   0.197E+03 0.200E+03 0.200E+03   0.141E+00 0.642E-01 0.642E-01   -.189E-03 0.392E-04 0.392E-04
   -.210E+03 0.210E+03 -.162E+03   0.212E+03 -.212E+03 0.163E+03   -.216E+01 0.216E+01 -.588E+00   0.415E-04 -.415E-04 -.357E-04
   0.199E+03 0.198E+03 -.199E+03   -.200E+03 -.197E+03 0.200E+03   -.642E-01 -.141E+00 0.642E-01   -.392E-04 0.189E-03 0.392E-04
   0.162E+03 0.210E+03 0.210E+03   -.163E+03 -.212E+03 -.212E+03   0.588E+00 0.216E+01 0.216E+01   0.357E-04 -.415E-04 -.415E-04
   -.223E+03 0.223E+03 0.223E+03   0.226E+03 -.226E+03 -.226E+03   -.323E+01 0.323E+01 0.323E+01   -.746E-05 0.746E-05 0.746E-05
   -.182E+03 -.180E+03 0.191E+03   0.182E+03 0.180E+03 -.191E+03   -.489E-01 0.261E+00 -.377E+00   0.138E-04 0.360E-04 -.362E-04
   -.180E+03 -.191E+03 -.182E+03   0.180E+03 0.191E+03 0.182E+03   0.261E+00 0.377E+00 -.489E-01   0.360E-04 0.362E-04 0.138E-04
   -.182E+03 0.191E+03 -.180E+03   0.182E+03 -.191E+03 0.180E+03   -.489E-01 -.377E+00 0.261E+00   0.138E-04 -.362E-04 0.360E-04
   -.188E+03 0.183E+03 0.188E+03   0.188E+03 -.182E+03 -.188E+03   -.886E-01 -.666E+00 0.886E-01   0.737E-04 0.525E-04 -.737E-04
   0.198E+03 0.199E+03 0.199E+03   -.197E+03 -.200E+03 -.200E+03   -.141E+00 -.642E-01 -.642E-01   0.189E-03 -.392E-04 -.392E-04
   0.210E+03 0.162E+03 -.210E+03   -.212E+03 -.163E+03 0.212E+03   0.216E+01 0.588E+00 -.216E+01   -.415E-04 0.357E-04 0.415E-04
   0.183E+03 -.188E+03 -.188E+03   -.182E+03 0.188E+03 0.188E+03   -.666E+00 -.886E-01 -.886E-01   0.525E-04 0.737E-04 0.737E-04
   0.182E+03 -.191E+03 0.180E+03   -.182E+03 0.191E+03 -.180E+03   0.489E-01 0.377E+00 -.261E+00   -.138E-04 0.362E-04 -.360E-04
   -.199E+03 -.198E+03 0.199E+03   0.200E+03 0.197E+03 -.200E+03   0.642E-01 0.141E+00 -.642E-01   0.392E-04 -.189E-03 -.392E-04
   -.188E+03 0.188E+03 0.183E+03   0.188E+03 -.188E+03 -.182E+03   -.886E-01 0.886E-01 -.666E+00   0.737E-04 -.737E-04 0.525E-04
   0.180E+03 0.182E+03 0.191E+03   -.180E+03 -.182E+03 -.191E+03   -.261E+00 0.489E-01 -.377E+00   -.360E-04 -.138E-04 -.362E-04
   0.210E+03 -.210E+03 0.162E+03   -.212E+03 0.212E+03 -.163E+03   0.216E+01 -.216E+01 0.588E+00   -.415E-04 0.415E-04 0.357E-04
   0.188E+03 -.183E+03 -.188E+03   -.188E+03 0.182E+03 0.188E+03   0.886E-01 0.666E+00 -.886E-01   -.737E-04 -.525E-04 0.737E-04
   0.182E+03 0.180E+03 -.191E+03   -.182E+03 -.180E+03 0.191E+03   0.489E-01 -.261E+00 0.377E+00   -.138E-04 -.360E-04 0.362E-04
   -.191E+03 0.182E+03 -.180E+03   0.191E+03 -.182E+03 0.180E+03   0.377E+00 0.489E-01 0.261E+00   0.362E-04 -.138E-04 0.360E-04
   -.180E+03 -.182E+03 -.191E+03   0.180E+03 0.182E+03 0.191E+03   0.261E+00 -.489E-01 0.377E+00   0.360E-04 0.138E-04 0.362E-04
   -.191E+03 -.180E+03 0.182E+03   0.191E+03 0.180E+03 -.182E+03   0.377E+00 0.261E+00 0.489E-01   0.362E-04 0.360E-04 -.138E-04
   0.188E+03 -.188E+03 -.183E+03   -.188E+03 0.188E+03 0.182E+03   0.886E-01 -.886E-01 0.666E+00   -.737E-04 0.737E-04 -.525E-04
   -.199E+03 0.199E+03 -.198E+03   0.200E+03 -.200E+03 0.197E+03   0.642E-01 -.642E-01 0.141E+00   0.392E-04 -.392E-04 -.189E-03
   0.180E+03 0.191E+03 0.182E+03   -.180E+03 -.191E+03 -.182E+03   -.261E+00 -.377E+00 0.489E-01   -.360E-04 -.362E-04 -.138E-04
   -.162E+03 -.210E+03 -.210E+03   0.163E+03 0.212E+03 0.212E+03   -.588E+00 -.216E+01 -.216E+01   -.357E-04 0.415E-04 0.415E-04
   -.183E+03 0.188E+03 0.188E+03   0.182E+03 -.188E+03 -.188E+03   0.666E+00 0.886E-01 0.886E-01   -.525E-04 -.737E-04 -.737E-04
   0.191E+03 0.180E+03 -.182E+03   -.191E+03 -.180E+03 0.182E+03   -.377E+00 -.261E+00 -.489E-01   -.362E-04 -.360E-04 0.138E-04
   0.191E+03 -.182E+03 0.180E+03   -.191E+03 0.182E+03 -.180E+03   -.377E+00 -.489E-01 -.261E+00   -.362E-04 0.138E-04 -.360E-04
 -----------------------------------------------------------------------------------------------
   0.668E-10 0.139E-09 0.110E-09   0.227E-12 0.000E+00 0.171E-12   -.666E-15 -.944E-15 0.128E-14   0.818E-12 0.266E-11 0.216E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00493      0.00340      0.00340         0.064646      0.032557      0.032557
      2.39575      7.19864      7.19864        -0.064646     -0.032557     -0.032557
      4.79796      0.00340      4.79643        -0.032557      0.032557     -0.064646
      4.79796      4.79643      0.00340        -0.032557     -0.064646      0.032557
      7.20545      2.40561      7.19864         0.032557      0.064646     -0.032557
      7.20545      7.19864      2.40561         0.032557     -0.032557      0.064646
      1.20034      3.60102      3.60102         0.000000      0.000000     -0.000000
      1.20034      1.19484      6.00721         0.000000     -0.026361      0.026361
      8.37796      8.36682      6.02612         0.196221      0.270014     -0.196221
      3.62544      1.17592      8.43795        -0.196221      0.196221     -0.270014
      6.00170      8.40238      8.40238         0.000000      0.000000     -0.000000
      1.20034      3.60102      8.40238         0.000000      0.000000     -0.000000
      8.37796      6.02612      8.36682         0.196221     -0.196221      0.270014
      3.60652      3.60102      6.00721         0.026361      0.000000      0.026361
      6.03727      6.02612      6.02612        -0.270014     -0.196221     -0.196221
      3.62544      8.43795      1.17592        -0.196221     -0.270014      0.196221
      3.60652      6.00721      3.60102         0.026361      0.026361     -0.000000
      1.20034      6.00721      1.19484         0.000000      0.026361     -0.026361
      1.20034      8.40238      3.60102         0.000000      0.000000     -0.000000
      8.39688      3.60102      1.19484        -0.026361      0.000000     -0.026361
      8.39688      1.19484      3.60102        -0.026361     -0.026361     -0.000000
      5.96614      1.17592      1.17592         0.270014      0.196221      0.196221
      6.00170      3.60102      3.60102         0.000000      0.000000     -0.000000
      1.04569      1.15508      3.75568        -0.069841      0.251135      0.069841
      6.13992      8.26417      6.13239        -0.120477      0.120477      0.084717
      3.75056      1.05080      1.05080        -0.030174      0.030174      0.030174
      8.27170      8.26417      8.26417        -0.084717      0.120477      0.120477
      1.04569      3.75568      1.15508        -0.069841      0.069841      0.251135
      6.13992      6.13239      8.26417        -0.120477      0.084717      0.120477
      3.64628      3.75568      3.75568        -0.251135      0.069841      0.069841
      8.25284      6.15124      6.15124         0.030174     -0.030174     -0.030174
      1.06508      5.86491      8.52931        -0.048697      0.012457     -0.082194
      3.46423      8.27546      3.46576         0.012457      0.082194     -0.048697
      1.06508      8.52931      5.86491        -0.048697     -0.082194      0.012457
      3.46457      6.12106      1.33679         0.097591      0.066101     -0.097591
      3.73171      8.54060      8.54060         0.084717     -0.120477     -0.120477
      1.35500      6.04696      3.44637         0.069841     -0.251135     -0.069841
      3.72038      5.86525      5.86525         0.066101      0.097591      0.097591
      1.33560      8.27546      1.33713         0.048697      0.082194     -0.012457
      5.86349      1.06965      8.54060         0.120477     -0.084717     -0.120477
      3.46457      1.33679      6.12106         0.097591     -0.097591      0.066101
      8.53917      3.73628      8.52931        -0.012457      0.048697     -0.082194
      1.35500      3.44637      6.04696         0.069841     -0.069841     -0.251135
      8.53884      1.08098      5.86525        -0.097591     -0.066101      0.097591
      1.33560      1.33713      8.27546         0.048697     -0.012457      0.082194
      5.87478      3.73628      5.86491         0.082194      0.048697      0.012457
      3.46423      3.46576      8.27546         0.012457     -0.048697      0.082194
      5.87478      5.86491      3.73628         0.082194      0.012457      0.048697
      8.53884      5.86525      1.08098        -0.097591      0.097591     -0.066101
      5.86349      8.54060      1.06965         0.120477     -0.120477     -0.084717
      8.53917      8.52931      3.73628        -0.012457     -0.082194      0.048697
      8.35713      3.44637      3.44637         0.251135     -0.069841     -0.069841
      8.28303      1.33679      1.33679        -0.066101     -0.097591     -0.097591
      6.12863      1.33713      3.46576        -0.082194     -0.012457     -0.048697
      6.12863      3.46576      1.33713        -0.082194     -0.048697     -0.012457
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.94232376 eV

  energy  without entropy=     -299.94232376  energy(sigma->0) =     -299.94232376
 
 d Force = 0.1012706E+00[ 0.820E-02, 0.194E+00]  d Energy = 0.3148806E-01 0.698E-01
 d Force =-0.3368076E+02[-0.389E+02,-0.285E+02]  d Ewald  =-0.3368396E+02 0.320E-02


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


    POTLOK:  cpu time    0.1017: real time    0.1023


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




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


    WAVPRE:  cpu time    0.0203: real time    0.0219
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.9036: real time    0.9091
     LOOP+:  cpu time  197.1900: real time  198.5085


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


    POTLOK:  cpu time    0.0969: real time    0.1027
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.6708: real time   10.7420
 BZINTS: Fermi energy:  6.940572;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.351145
       DOS:  cpu time    0.0057: real time    0.0057
    CHARGE:  cpu time    0.5071: real time    0.5119
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   11.2957: real time   11.3776

 eigenvalue-minimisations  :  6768
 total energy-change (2. order) : 0.3101563E+00  (-0.1171621E+01)
 number of electron     452.9999752 magnetization       2.6457156
 augmentation part      131.9746965 magnetization       1.7173652

 Broyden mixing:
  rms(total) = 0.19837E+00    rms(broyden)= 0.19757E+00
  rms(prec ) = 0.20725E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29671.29713110
  -Hartree energ DENC   =    -22762.67855334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.41811683
  PAW double counting   =     63220.60117673   -66064.77693815
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.90482364
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.63217061 eV

  energy without entropy =     -299.63217061  energy(sigma->0) =     -299.63217061


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




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


    POTLOK:  cpu time    0.0940: real time    0.0975
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.0710: real time   10.1419
 BZINTS: Fermi energy:  6.928606;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.343405
       DOS:  cpu time    0.0051: real time    0.0051
    CHARGE:  cpu time    0.5048: real time    0.5081
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time   10.6900: real time   10.7679

 eigenvalue-minimisations  :  6336
 total energy-change (2. order) :-0.3586003E+00  (-0.3706536E+00)
 number of electron     452.9999752 magnetization       2.6965839
 augmentation part      132.1143634 magnetization       1.7438295

 Broyden mixing:
  rms(total) = 0.99872E-01    rms(broyden)= 0.99781E-01
  rms(prec ) = 0.11513E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7668
  0.7668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29671.29713110
  -Hartree energ DENC   =    -22759.44403325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.36334026
  PAW double counting   =     63284.83739306   -66128.39895984
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4363.05736211
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99077092 eV

  energy without entropy =     -299.99077092  energy(sigma->0) =     -299.99077092


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




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


    POTLOK:  cpu time    0.0917: real time    0.0950
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.6546: real time   10.7233
 BZINTS: Fermi energy:  6.946287;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.343580
       DOS:  cpu time    0.0050: real time    0.0050
    CHARGE:  cpu time    0.5064: real time    0.5099
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   11.2731: real time   11.3487

 eigenvalue-minimisations  :  6720
 total energy-change (2. order) :-0.4948393E-02  (-0.9736114E-02)
 number of electron     452.9999752 magnetization       2.7167680
 augmentation part      131.8722294 magnetization       1.7289804

 Broyden mixing:
  rms(total) = 0.12469E+00    rms(broyden)= 0.12463E+00
  rms(prec ) = 0.16898E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5125
  0.7436  0.2814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29671.29713110
  -Hartree energ DENC   =    -22765.42638587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.56518505
  PAW double counting   =     63268.94815474   -66113.72733838
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4356.06418581
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99571931 eV

  energy without entropy =     -299.99571931  energy(sigma->0) =     -299.99571931


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




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


    POTLOK:  cpu time    0.0940: real time    0.0977
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.3605: real time   10.4275
 BZINTS: Fermi energy:  6.939503;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.341601
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5063: real time    0.5095
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   10.9809: real time   11.0549

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) : 0.3269662E-02  (-0.5742720E-02)
 number of electron     452.9999752 magnetization       2.7533962
 augmentation part      131.9700718 magnetization       1.8000835

 Broyden mixing:
  rms(total) = 0.82815E-01    rms(broyden)= 0.82744E-01
  rms(prec ) = 0.10736E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6354
  0.8725  0.8725  0.1613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29671.29713110
  -Hartree energ DENC   =    -22762.75903910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49458174
  PAW double counting   =     63260.24648070   -66104.54830584
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.13501811
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99244965 eV

  energy without entropy =     -299.99244965  energy(sigma->0) =     -299.99244965


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




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


    POTLOK:  cpu time    0.0922: real time    0.0967
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time   10.0218: real time   10.0831
 BZINTS: Fermi energy:  6.922468;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.333706
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5078: real time    0.5108
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time   10.6422: real time   10.7112

 eigenvalue-minimisations  :  6288
 total energy-change (2. order) : 0.5296516E-02  (-0.2640518E-02)
 number of electron     452.9999751 magnetization       2.8261284
 augmentation part      132.1321692 magnetization       1.8304582

 Broyden mixing:
  rms(total) = 0.76598E-01    rms(broyden)= 0.76567E-01
  rms(prec ) = 0.98046E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7133
  1.2055  1.2055  0.2963  0.1459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29671.29713110
  -Hartree energ DENC   =    -22758.58119362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.38593460
  PAW double counting   =     63242.46892273   -66086.01321339
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4363.95645441
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98715313 eV

  energy without entropy =     -299.98715313  energy(sigma->0) =     -299.98715313


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




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


    POTLOK:  cpu time    0.0973: real time    0.1025
    SETDIJ:  cpu time    0.0128: real time    0.0128
     EDDAV:  cpu time   10.1110: real time   10.1737
 BZINTS: Fermi energy:  6.932714;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.342234
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5064: real time    0.5095
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   10.7347: real time   10.8059

 eigenvalue-minimisations  :  6336
 total energy-change (2. order) :-0.3437386E-02  (-0.2354752E-02)
 number of electron     452.9999752 magnetization       2.8652756
 augmentation part      132.0659811 magnetization       1.8802768

 Broyden mixing:
  rms(total) = 0.63583E-01    rms(broyden)= 0.63554E-01
  rms(prec ) = 0.87925E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7269
  1.6950  1.1748  0.3975  0.1478  0.2194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29671.29713110
  -Hartree energ DENC   =    -22760.67938976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.46338603
  PAW double counting   =     63227.19381756   -66071.08455771
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.59269760
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99059052 eV

  energy without entropy =     -299.99059052  energy(sigma->0) =     -299.99059052


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




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


    POTLOK:  cpu time    0.0966: real time    0.0977
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.0802: real time   10.1441
 BZINTS: Fermi energy:  6.935019;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.332075
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5064: real time    0.5095
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   10.7037: real time   10.7720

 eigenvalue-minimisations  :  6288
 total energy-change (2. order) : 0.7405976E-02  (-0.1162706E-02)
 number of electron     452.9999752 magnetization       2.9346330
 augmentation part      131.9930520 magnetization       1.9327899

 Broyden mixing:
  rms(total) = 0.26304E-01    rms(broyden)= 0.26257E-01
  rms(prec ) = 0.31928E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7722
  2.3074  1.0256  0.6452  0.3360  0.1441  0.1750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29671.29713110
  -Hartree energ DENC   =    -22762.55635147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52474575
  PAW double counting   =     63222.79907658   -66067.02977043
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.42973592
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98318454 eV

  energy without entropy =     -299.98318454  energy(sigma->0) =     -299.98318454


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




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


    POTLOK:  cpu time    0.0948: real time    0.0971
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   11.5404: real time   11.6149
 BZINTS: Fermi energy:  6.933404;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.331248
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5082: real time    0.5115
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   12.1638: real time   12.2440

 eigenvalue-minimisations  :  7344
 total energy-change (2. order) : 0.1360099E-02  (-0.1730940E-03)
 number of electron     452.9999752 magnetization       2.9734847
 augmentation part      132.0091291 magnetization       1.9607440

 Broyden mixing:
  rms(total) = 0.12382E-01    rms(broyden)= 0.12366E-01
  rms(prec ) = 0.14455E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8594
  2.8010  0.9663  0.9663  0.6398  0.3222  0.1449  0.1751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29671.29713110
  -Hartree energ DENC   =    -22762.08329169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52309446
  PAW double counting   =     63217.33006853   -66061.51418360
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.94636311
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98182444 eV

  energy without entropy =     -299.98182444  energy(sigma->0) =     -299.98182444


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




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


    POTLOK:  cpu time    0.0947: real time    0.0973
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.7110: real time   10.7774
 BZINTS: Fermi energy:  6.933728;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.330305
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5064: real time    0.5098
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   11.3324: real time   11.4049

 eigenvalue-minimisations  :  6768
 total energy-change (2. order) : 0.2267160E-03  (-0.6086760E-04)
 number of electron     452.9999752 magnetization       2.9880645
 augmentation part      132.0082136 magnetization       1.9690770

 Broyden mixing:
  rms(total) = 0.14002E-01    rms(broyden)= 0.13995E-01
  rms(prec ) = 0.18880E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8109
  2.8466  0.9917  0.9917  0.6559  0.3569  0.3251  0.1448  0.1747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29671.29713110
  -Hartree energ DENC   =    -22762.13491972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53029172
  PAW double counting   =     63216.08243861   -66060.30275539
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.86550392
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98159773 eV

  energy without entropy =     -299.98159773  energy(sigma->0) =     -299.98159773


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




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0910: real time    0.0961
    SETDIJ:  cpu time    0.0128: real time    0.0129
     EDDAV:  cpu time   10.3523: real time   10.4177
 BZINTS: Fermi energy:  6.933222;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329702
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5077: real time    0.5107
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time   10.9716: real time   11.0451

 eigenvalue-minimisations  :  6480
 total energy-change (2. order) : 0.9407015E-03  (-0.4372492E-04)
 number of electron     452.9999752 magnetization       3.0288023
 augmentation part      132.0079513 magnetization       2.0084104

 Broyden mixing:
  rms(total) = 0.83924E-02    rms(broyden)= 0.83875E-02
  rms(prec ) = 0.99699E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9053
  2.7144  1.5125  1.5125  0.9285  0.6318  0.3231  0.1448  0.1748  0.2051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29671.29713110
  -Hartree energ DENC   =    -22762.14602005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53227100
  PAW double counting   =     63216.24662858   -66060.47923038
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.84315713
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98065703 eV

  energy without entropy =     -299.98065703  energy(sigma->0) =     -299.98065703


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.0964
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   11.5517: real time   11.6241
 BZINTS: Fermi energy:  6.933115;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329067
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5054: real time    0.5088
    MIXING:  cpu time    0.0033: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time   12.1706: real time   12.2501

 eigenvalue-minimisations  :  7344
 total energy-change (2. order) : 0.4419312E-03  (-0.1323038E-04)
 number of electron     452.9999752 magnetization       3.0464955
 augmentation part      132.0099880 magnetization       2.0212634

 Broyden mixing:
  rms(total) = 0.28545E-02    rms(broyden)= 0.28477E-02
  rms(prec ) = 0.31815E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9658
  2.9935  2.1950  1.2006  0.8945  0.8945  0.6324  0.3227  0.1448  0.1747  0.2053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29671.29713110
  -Hartree energ DENC   =    -22762.10643177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53435526
  PAW double counting   =     63219.55324654   -66063.80982031
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.86041579
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98021509 eV

  energy without entropy =     -299.98021509  energy(sigma->0) =     -299.98021509


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.0966
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    9.5836: real time    9.6465
 BZINTS: Fermi energy:  6.933354;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.328933
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5062: real time    0.5098
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time   10.2059: real time   10.2743

 eigenvalue-minimisations  :  5904
 total energy-change (2. order) : 0.1715327E-03  (-0.2833889E-05)
 number of electron     452.9999752 magnetization       3.0521757
 augmentation part      132.0068038 magnetization       2.0246616

 Broyden mixing:
  rms(total) = 0.16019E-02    rms(broyden)= 0.15984E-02
  rms(prec ) = 0.16679E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9796
  3.2400  2.2329  1.1220  1.1220  1.0014  0.6047  0.6047  0.3225  0.1448  0.1747
  0.2053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29671.29713110
  -Hartree energ DENC   =    -22762.18031005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53721734
  PAW double counting   =     63221.89992557   -66066.17788984
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.76783754
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98004356 eV

  energy without entropy =     -299.98004356  energy(sigma->0) =     -299.98004356


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0912: real time    0.0974
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    6.9484: real time    6.9932
 BZINTS: Fermi energy:  6.933318;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.328849
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5053: real time    0.5083
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    7.5660: real time    7.6201

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) : 0.8271975E-04  (-0.2845736E-06)
 number of electron     452.9999752 magnetization       3.0581534
 augmentation part      132.0070068 magnetization       2.0298284

 Broyden mixing:
  rms(total) = 0.10907E-02    rms(broyden)= 0.10897E-02
  rms(prec ) = 0.12163E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0232
  3.3953  2.2493  1.3566  1.3566  0.9927  0.7408  0.7408  0.5990  0.3226  0.1448
  0.1747  0.2053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29671.29713110
  -Hartree energ DENC   =    -22762.17353144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53711498
  PAW double counting   =     63222.85191322   -66067.12931032
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.77499824
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97996084 eV

  energy without entropy =     -299.97996084  energy(sigma->0) =     -299.97996084


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




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.0964
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    6.9341: real time    6.9775
 BZINTS: Fermi energy:  6.933271;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.328741
       DOS:  cpu time    0.0050: real time    0.0050
    CHARGE:  cpu time    0.5081: real time    0.5111
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    7.5582: real time    7.6066

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) : 0.9854239E-04  (-0.1571386E-06)
 number of electron     452.9999752 magnetization       3.0619355
 augmentation part      132.0074599 magnetization       2.0327726

 Broyden mixing:
  rms(total) = 0.46536E-03    rms(broyden)= 0.46401E-03
  rms(prec ) = 0.50794E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0761
  3.5228  2.3488  1.6430  1.6430  0.9565  0.8772  0.8772  0.6368  0.6368  0.3226
  0.1448  0.1747  0.2053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29671.29713110
  -Hartree energ DENC   =    -22762.16526668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53728486
  PAW double counting   =     63223.45198324   -66067.72925034
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.78346434
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97986230 eV

  energy without entropy =     -299.97986230  energy(sigma->0) =     -299.97986230


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




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.0968
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    6.6089: real time    6.6500
 BZINTS: Fermi energy:  6.933268;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.328693
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5056: real time    0.5093
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    7.2286: real time    7.2773

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.4741571E-04  (-0.8014208E-07)
 number of electron     452.9999752 magnetization       3.0628552
 augmentation part      132.0074523 magnetization       2.0332203

 Broyden mixing:
  rms(total) = 0.16128E-03    rms(broyden)= 0.15961E-03
  rms(prec ) = 0.16253E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0869
  3.6935  2.5074  1.6661  1.6661  1.0334  1.0334  0.8538  0.6715  0.6223  0.6223
  0.3226  0.1448  0.1747  0.2053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29671.29713110
  -Hartree energ DENC   =    -22762.16816659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53764407
  PAW double counting   =     63223.71888747   -66067.99738755
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.77964325
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97981488 eV

  energy without entropy =     -299.97981488  energy(sigma->0) =     -299.97981488


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




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time    0.0902: real time    0.0964
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    6.6173: real time    6.6594
 BZINTS: Fermi energy:  6.933265;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.328681
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5064: real time    0.5096
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    7.2353: real time    7.2868

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.1153506E-04  (-0.2068591E-07)
 number of electron     452.9999752 magnetization       3.0629305
 augmentation part      132.0074869 magnetization       2.0331650

 Broyden mixing:
  rms(total) = 0.10765E-03    rms(broyden)= 0.10731E-03
  rms(prec ) = 0.11141E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0625
  3.6700  2.4499  1.4351  1.4351  1.2790  1.1805  0.9448  0.7231  0.7231  0.6425
  0.6074  0.3226  0.1448  0.1747  0.2053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29671.29713110
  -Hartree energ DENC   =    -22762.16891323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53767874
  PAW double counting   =     63223.76448482   -66068.04251075
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.77939388
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97980335 eV

  energy without entropy =     -299.97980335  energy(sigma->0) =     -299.97980335


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




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.0964
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    6.2704: real time    6.3109
 BZINTS: Fermi energy:  6.933270;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.328684
       DOS:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    6.3834: real time    6.4251

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.1887165E-05  (-0.3908974E-08)
 number of electron     452.9999752 magnetization       3.0629305
 augmentation part      132.0074869 magnetization       2.0331650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29671.29713110
  -Hartree energ DENC   =    -22762.17040450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53770647
  PAW double counting   =     63223.73186261   -66068.00970449
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.77811629
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97980524 eV

  energy without entropy =     -299.97980524  energy(sigma->0) =     -299.97980524


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406  0.9804  0.9698
  (the norm of the test charge is              1.0000)
       1 -74.4723       2 -74.4723       3 -74.4723       4 -74.4723       5 -74.4723
       6 -74.4723       7 -74.0978       8 -66.6258       9 -66.6066      10 -66.6066
      11 -66.6979      12 -66.3654      13 -66.6066      14 -66.6258      15 -66.6066
      16 -66.6066      17 -66.6258      18 -66.6258      19 -66.3654      20 -66.6258
      21 -66.6258      22 -66.6066      23 -66.3654      24 -85.2092      25 -85.6516
      26 -85.1402      27 -85.6516      28 -85.2092      29 -85.6516      30 -85.2092
      31 -85.1402      32 -85.4787      33 -85.4787      34 -85.4787      35 -85.5134
      36 -85.6516      37 -85.2092      38 -85.5134      39 -85.4787      40 -85.6516
      41 -85.5134      42 -85.4787      43 -85.2092      44 -85.5134      45 -85.4787
      46 -85.4787      47 -85.4787      48 -85.4787      49 -85.5134      50 -85.6516
      51 -85.4787      52 -85.2092      53 -85.5134      54 -85.4787      55 -85.4787
 
 
 
 E-fermi :   6.9333     XC(G=0): -10.6607     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.8919      1.00000
      2     -51.8919      1.00000
      3     -51.8563      1.00000
      4     -51.7822      1.00000
      5     -51.7822      1.00000
      6     -51.7822      1.00000
      7     -51.7717      1.00000
      8     -51.7717      1.00000
      9     -51.7717      1.00000
     10     -51.6828      1.00000
     11     -51.6817      1.00000
     12     -51.6817      1.00000
     13     -51.6798      1.00000
     14     -51.6798      1.00000
     15     -51.6786      1.00000
     16     -51.6786      1.00000
     17     -51.6786      1.00000
     18     -51.6785      1.00000
     19     -51.6785      1.00000
     20     -51.6783      1.00000
     21     -51.6774      1.00000
     22     -51.6770      1.00000
     23     -51.6765      1.00000
     24     -51.6739      1.00000
     25     -51.6739      1.00000
     26     -51.6738      1.00000
     27     -51.6738      1.00000
     28     -51.6714      1.00000
     29     -51.6708      1.00000
     30     -51.6708      1.00000
     31     -51.6701      1.00000
     32     -51.6701      1.00000
     33     -51.6699      1.00000
     34     -51.6595      1.00000
     35     -51.6592      1.00000
     36     -51.6592      1.00000
     37     -51.6589      1.00000
     38     -51.6589      1.00000
     39     -51.6587      1.00000
     40     -51.6330      1.00000
     41     -51.6329      1.00000
     42     -51.6323      1.00000
     43     -51.6323      1.00000
     44     -51.6323      1.00000
     45     -51.6323      1.00000
     46     -51.6146      1.00000
     47     -51.6146      1.00000
     48     -51.6145      1.00000
     49      -8.7704      1.00000
     50      -7.9751      1.00000
     51      -7.8842      1.00000
     52      -7.8789      1.00000
     53      -7.8789      1.00000
     54      -7.7806      1.00000
     55      -7.7806      1.00000
     56      -7.1739      1.00000
     57      -6.9068      1.00000
     58      -6.9045      1.00000
     59      -6.9045      1.00000
     60      -6.8990      1.00000
     61      -6.8990      1.00000
     62      -6.7715      1.00000
     63      -6.7715      1.00000
     64      -6.7161      1.00000
     65      -6.7071      1.00000
     66      -6.7071      1.00000
     67      -6.4871      1.00000
     68      -6.4871      1.00000
     69      -6.4859      1.00000
     70      -6.4590      1.00000
     71      -6.3622      1.00000
     72      -6.3622      1.00000
     73      -6.1827      1.00000
     74      -6.1679      1.00000
     75      -6.1378      1.00000
     76      -6.1378      1.00000
     77      -6.0463      1.00000
     78      -5.9284      1.00000
     79      -5.9284      1.00000
     80      -5.8164      1.00000
     81      -1.5788      1.00000
     82      -0.7247      1.00000
     83      -0.4479      1.00000
     84      -0.2457      1.00000
     85      -0.2457      1.00000
     86       0.0727      1.00000
     87       0.0727      1.00000
     88       0.0751      1.00000
     89       0.1316      1.00000
     90       0.1316      1.00000
     91       0.4369      1.00000
     92       0.4527      1.00000
     93       0.4527      1.00000
     94       0.6378      1.00000
     95       0.6378      1.00000
     96       0.8510      1.00000
     97       0.9379      1.00000
     98       0.9379      1.00000
     99       1.0561      1.00000
    100       1.0561      1.00000
    101       1.0623      1.00000
    102       1.1284      1.00000
    103       1.1284      1.00000
    104       1.1926      1.00000
    105       1.2639      1.00000
    106       1.6048      1.00000
    107       1.6048      1.00000
    108       1.7660      1.00000
    109       1.7660      1.00000
    110       1.8678      1.00000
    111       1.8762      1.00000
    112       1.8762      1.00000
    113       1.9207      1.00000
    114       1.9482      1.00000
    115       1.9482      1.00000
    116       1.9721      1.00000
    117       1.9738      1.00000
    118       1.9919      1.00000
    119       1.9919      1.00000
    120       2.0318      1.00000
    121       2.0594      1.00000
    122       2.0594      1.00000
    123       2.0815      1.00000
    124       2.1499      1.00000
    125       2.1499      1.00000
    126       2.1961      1.00000
    127       2.2020      1.00000
    128       2.2812      1.00000
    129       2.2812      1.00000
    130       2.3202      1.00000
    131       2.3202      1.00000
    132       2.4765      1.00000
    133       2.4765      1.00000
    134       2.5594      1.00000
    135       2.5594      1.00000
    136       2.8417      1.00000
    137       2.8488      1.00000
    138       2.8488      1.00000
    139       2.8586      1.00000
    140       2.8618      1.00000
    141       2.8618      1.00000
    142       2.9200      1.00000
    143       2.9485      1.00000
    144       3.0037      1.00000
    145       3.0037      1.00000
    146       3.0906      1.00000
    147       3.1073      1.00000
    148       3.1073      1.00000
    149       3.1180      1.00000
    150       3.1212      1.00000
    151       3.1212      1.00000
    152       3.1935      1.00000
    153       3.2453      1.00000
    154       3.2453      1.00000
    155       3.3520      1.00000
    156       3.3520      1.00000
    157       3.3718      1.00000
    158       3.6363      1.00000
    159       3.7488      1.00000
    160       3.9422      1.00000
    161       3.9422      1.00000
    162       4.1014      1.00000
    163       4.1014      1.00000
    164       4.1295      1.00000
    165       4.1587      1.00000
    166       4.1913      1.00000
    167       4.1913      1.00000
    168       4.4611      1.00000
    169       4.5558      1.00000
    170       4.5558      1.00000
    171       4.5891      1.00000
    172       4.5891      1.00000
    173       4.7340      1.00000
    174       4.7361      1.00000
    175       4.7830      1.00000
    176       4.7830      1.00000
    177       5.0308      1.00000
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    180       5.1362      1.00000
    181       5.1362      1.00000
    182       5.2394      1.00000
    183       5.2394      1.00000
    184       5.2785      1.00000
    185       5.3706      1.00000
    186       5.5149      1.00000
    187       5.5149      1.00000
    188       5.5205      1.00000
    189       5.5537      1.00000
    190       5.5537      1.00000
    191       5.5586      1.00000
    192       5.5711      1.00000
    193       5.5711      1.00000
    194       5.5806      1.00000
    195       5.6008      1.00000
    196       5.6008      1.00000
    197       5.6009      1.00000
    198       5.6277      1.00000
    199       5.6277      1.00000
    200       5.6453      1.00000
    201       5.6920      1.00000
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    203       5.7128      1.00000
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    206       5.7357      1.00000
    207       5.7715      1.00000
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    209       5.7806      1.00000
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    211       5.8496      1.00000
    212       5.8884      1.00000
    213       5.8884      1.00000
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    224       6.2636      1.00000
    225       6.3798      1.00000
    226       6.4238      1.00000
    227       6.4238      1.14676
    228       6.4931      1.24277
    229       6.5751      1.36745
    230       6.5751      1.03609
    231       6.7310      0.54301
    232       6.7310      0.36030
    233       6.7377      0.29440
    234       6.9630      0.00000
    235       6.9761      0.00000
    236       6.9761      0.00000
    237       7.6144      0.00000
    238       7.6144      0.00000
    239       7.8841      0.00000
    240       7.9222      0.00000
    241       7.9222      0.00000
    242       7.9695      0.00000
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    244       8.0493      0.00000
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    248       8.1222      0.00000
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    250       8.2134      0.00000
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    262      10.7305      0.00000
    263      10.7305      0.00000
    264      10.9888      0.00000
    265      10.9888      0.00000
    266      11.0618      0.00000
    267      11.1814      0.00000
    268      11.1866      0.00000
    269      11.1866      0.00000
    270      11.4586      0.00000
    271      11.4586      0.00000
    272      11.4702      0.00000
    273      11.6136      0.00000
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    275      11.8208      0.00000
    276      11.9433      0.00000
    277      12.1499      0.00000
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    280      12.2021      0.00000
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    286      12.6305      0.00000
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    289      12.9485      0.00000
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    294      13.0905      0.00000
    295      13.0905      0.00000
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    304      13.6408      0.00000
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    308      13.8390      0.00000
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    327      15.3889      0.00000
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    329      15.4248      0.00000
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    331      15.5513      0.00000
    332      15.5513      0.00000
    333      15.5875      0.00000
    334      15.6295      0.00000
    335      15.6309      0.00000
    336      15.6332      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.8919      1.00000
      2     -51.8919      1.00000
      3     -51.8563      1.00000
      4     -51.7822      1.00000
      5     -51.7822      1.00000
      6     -51.7822      1.00000
      7     -51.7717      1.00000
      8     -51.7717      1.00000
      9     -51.7717      1.00000
     10     -51.6826      1.00000
     11     -51.6818      1.00000
     12     -51.6815      1.00000
     13     -51.6801      1.00000
     14     -51.6798      1.00000
     15     -51.6794      1.00000
     16     -51.6788      1.00000
     17     -51.6787      1.00000
     18     -51.6784      1.00000
     19     -51.6777      1.00000
     20     -51.6776      1.00000
     21     -51.6776      1.00000
     22     -51.6769      1.00000
     23     -51.6767      1.00000
     24     -51.6741      1.00000
     25     -51.6741      1.00000
     26     -51.6737      1.00000
     27     -51.6736      1.00000
     28     -51.6713      1.00000
     29     -51.6709      1.00000
     30     -51.6708      1.00000
     31     -51.6702      1.00000
     32     -51.6701      1.00000
     33     -51.6699      1.00000
     34     -51.6595      1.00000
     35     -51.6593      1.00000
     36     -51.6592      1.00000
     37     -51.6589      1.00000
     38     -51.6589      1.00000
     39     -51.6587      1.00000
     40     -51.6330      1.00000
     41     -51.6329      1.00000
     42     -51.6323      1.00000
     43     -51.6323      1.00000
     44     -51.6323      1.00000
     45     -51.6323      1.00000
     46     -51.6146      1.00000
     47     -51.6146      1.00000
     48     -51.6145      1.00000
     49      -8.5621      1.00000
     50      -8.4759      1.00000
     51      -7.8847      1.00000
     52      -7.8559      1.00000
     53      -7.8393      1.00000
     54      -7.7437      1.00000
     55      -7.3003      1.00000
     56      -7.2787      1.00000
     57      -7.1318      1.00000
     58      -7.1306      1.00000
     59      -7.1163      1.00000
     60      -6.9162      1.00000
     61      -6.7318      1.00000
     62      -6.7313      1.00000
     63      -6.6883      1.00000
     64      -6.6142      1.00000
     65      -6.6024      1.00000
     66      -6.5976      1.00000
     67      -6.5870      1.00000
     68      -6.4538      1.00000
     69      -6.4218      1.00000
     70      -6.3957      1.00000
     71      -6.3196      1.00000
     72      -6.3015      1.00000
     73      -6.2840      1.00000
     74      -6.2404      1.00000
     75      -6.2021      1.00000
     76      -6.0902      1.00000
     77      -6.0272      1.00000
     78      -5.9647      1.00000
     79      -5.9390      1.00000
     80      -5.8735      1.00000
     81      -1.0663      1.00000
     82      -0.9615      1.00000
     83      -0.5513      1.00000
     84      -0.3406      1.00000
     85      -0.1226      1.00000
     86       0.0441      1.00000
     87       0.0503      1.00000
     88       0.1566      1.00000
     89       0.1954      1.00000
     90       0.2413      1.00000
     91       0.2644      1.00000
     92       0.3029      1.00000
     93       0.3936      1.00000
     94       0.4301      1.00000
     95       0.4382      1.00000
     96       0.6496      1.00000
     97       0.7226      1.00000
     98       0.9209      1.00000
     99       1.0840      1.00000
    100       1.0947      1.00000
    101       1.1046      1.00000
    102       1.1799      1.00000
    103       1.3434      1.00000
    104       1.3474      1.00000
    105       1.3514      1.00000
    106       1.4310      1.00000
    107       1.4556      1.00000
    108       1.4982      1.00000
    109       1.5495      1.00000
    110       1.5943      1.00000
    111       1.7155      1.00000
    112       1.7775      1.00000
    113       1.8270      1.00000
    114       1.8318      1.00000
    115       1.8361      1.00000
    116       1.8669      1.00000
    117       1.8799      1.00000
    118       1.8881      1.00000
    119       1.9411      1.00000
    120       2.0679      1.00000
    121       2.2738      1.00000
    122       2.3155      1.00000
    123       2.3161      1.00000
    124       2.3172      1.00000
    125       2.3243      1.00000
    126       2.4589      1.00000
    127       2.4630      1.00000
    128       2.4910      1.00000
    129       2.5011      1.00000
    130       2.5646      1.00000
    131       2.5648      1.00000
    132       2.5752      1.00000
    133       2.5799      1.00000
    134       2.6306      1.00000
    135       2.6354      1.00000
    136       2.7149      1.00000
    137       2.7585      1.00000
    138       2.7643      1.00000
    139       2.7935      1.00000
    140       2.8205      1.00000
    141       2.8657      1.00000
    142       2.9337      1.00000
    143       2.9579      1.00000
    144       2.9997      1.00000
    145       3.0230      1.00000
    146       3.0596      1.00000
    147       3.1004      1.00000
    148       3.1593      1.00000
    149       3.1914      1.00000
    150       3.2684      1.00000
    151       3.2844      1.00000
    152       3.3109      1.00000
    153       3.3130      1.00000
    154       3.3622      1.00000
    155       3.3999      1.00000
    156       3.4351      1.00000
    157       3.4560      1.00000
    158       3.6312      1.00000
    159       3.8415      1.00000
    160       3.8726      1.00000
    161       3.9018      1.00000
    162       3.9903      1.00000
    163       4.0479      1.00000
    164       4.0846      1.00000
    165       4.0877      1.00000
    166       4.1315      1.00000
    167       4.1752      1.00000
    168       4.2082      1.00000
    169       4.2312      1.00000
    170       4.2466      1.00000
    171       4.3058      1.00000
    172       4.3231      1.00000
    173       4.7676      1.00000
    174       4.8038      1.00000
    175       4.8316      1.00000
    176       4.8549      1.00000
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    178       5.0588      1.00000
    179       5.2364      1.00000
    180       5.2660      1.00000
    181       5.2810      1.00000
    182       5.3223      1.00000
    183       5.3259      1.00000
    184       5.3469      1.00000
    185       5.3757      1.00000
    186       5.4040      1.00000
    187       5.4600      1.00000
    188       5.4717      1.00000
    189       5.4936      1.00000
    190       5.4944      1.00000
    191       5.5162      1.00000
    192       5.5182      1.00000
    193       5.5235      1.00000
    194       5.5411      1.00000
    195       5.5542      1.00000
    196       5.5887      1.00000
    197       5.5889      1.00000
    198       5.5921      1.00000
    199       5.6069      1.00000
    200       5.6250      1.00000
    201       5.6357      1.00000
    202       5.6428      1.00000
    203       5.6533      1.00000
    204       5.6853      1.00000
    205       5.6924      1.00000
    206       5.7048      1.00000
    207       5.7057      1.00000
    208       5.7381      1.00000
    209       5.7771      1.00000
    210       5.7921      1.00000
    211       5.8278      1.00000
    212       5.8626      1.00000
    213       5.9031      1.00000
    214       5.9075      1.00000
    215       5.9491      1.00000
    216       5.9793      1.00000
    217       6.0915      1.00000
    218       6.1142      1.00000
    219       6.1229      1.00000
    220       6.1286      1.00000
    221       6.1997      1.00000
    222       6.2458      1.00000
    223       6.2982      1.00000
    224       6.3018      1.00000
    225       6.4111      1.00000
    226       6.6518      1.00000
    227       6.7621      1.11548
    228       6.7790      0.97222
    229       7.0002      0.13887
    230       7.0306      0.09471
    231       7.0707      0.02373
    232       7.1439      0.00590
    233       7.1848      0.00010
    234       7.1918      0.00000
    235       7.2957      0.00000
    236       7.3571      0.00000
    237       7.3771      0.00000
    238       7.4353      0.00000
    239       7.4563      0.00000
    240       7.5007      0.00000
    241       7.6002      0.00000
    242       7.6064      0.00000
    243       7.6154      0.00000
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    246       7.8746      0.00000
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    249       7.9679      0.00000
    250       7.9868      0.00000
    251       8.1038      0.00000
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    256       8.3543      0.00000
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    261      10.1381      0.00000
    262      10.3065      0.00000
    263      10.4509      0.00000
    264      10.4596      0.00000
    265      10.5151      0.00000
    266      10.7371      0.00000
    267      11.0741      0.00000
    268      11.1534      0.00000
    269      11.1751      0.00000
    270      11.5004      0.00000
    271      11.5198      0.00000
    272      11.5573      0.00000
    273      11.5809      0.00000
    274      11.8080      0.00000
    275      11.8131      0.00000
    276      11.9684      0.00000
    277      12.0687      0.00000
    278      12.0949      0.00000
    279      12.1852      0.00000
    280      12.3435      0.00000
    281      12.3708      0.00000
    282      12.6378      0.00000
    283      12.6826      0.00000
    284      12.7119      0.00000
    285      12.7125      0.00000
    286      12.7659      0.00000
    287      12.7782      0.00000
    288      12.7993      0.00000
    289      12.8265      0.00000
    290      12.8785      0.00000
    291      12.8954      0.00000
    292      13.0356      0.00000
    293      13.0592      0.00000
    294      13.1815      0.00000
    295      13.1885      0.00000
    296      13.2610      0.00000
    297      13.3008      0.00000
    298      13.3241      0.00000
    299      13.3397      0.00000
    300      13.4251      0.00000
    301      13.4577      0.00000
    302      13.5423      0.00000
    303      13.6167      0.00000
    304      13.6641      0.00000
    305      13.6701      0.00000
    306      13.8017      0.00000
    307      13.8171      0.00000
    308      13.9248      0.00000
    309      13.9340      0.00000
    310      13.9597      0.00000
    311      14.0398      0.00000
    312      14.0430      0.00000
    313      14.1234      0.00000
    314      14.2368      0.00000
    315      14.2661      0.00000
    316      14.3314      0.00000
    317      14.3818      0.00000
    318      14.4015      0.00000
    319      14.5186      0.00000
    320      14.5545      0.00000
    321      14.7770      0.00000
    322      14.8128      0.00000
    323      14.8983      0.00000
    324      14.9256      0.00000
    325      14.9500      0.00000
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    327      15.0980      0.00000
    328      15.1117      0.00000
    329      15.1453      0.00000
    330      15.2431      0.00000
    331      15.2587      0.00000
    332      15.3104      0.00000
    333      15.3519      0.00000
    334      15.4634      0.00000
    335      15.4656      0.00000
    336      15.4765      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.8919      1.00000
      2     -51.8919      1.00000
      3     -51.8563      1.00000
      4     -51.7822      1.00000
      5     -51.7822      1.00000
      6     -51.7822      1.00000
      7     -51.7717      1.00000
      8     -51.7717      1.00000
      9     -51.7717      1.00000
     10     -51.6826      1.00000
     11     -51.6818      1.00000
     12     -51.6816      1.00000
     13     -51.6801      1.00000
     14     -51.6798      1.00000
     15     -51.6794      1.00000
     16     -51.6788      1.00000
     17     -51.6787      1.00000
     18     -51.6784      1.00000
     19     -51.6777      1.00000
     20     -51.6776      1.00000
     21     -51.6776      1.00000
     22     -51.6769      1.00000
     23     -51.6768      1.00000
     24     -51.6741      1.00000
     25     -51.6741      1.00000
     26     -51.6736      1.00000
     27     -51.6736      1.00000
     28     -51.6713      1.00000
     29     -51.6709      1.00000
     30     -51.6708      1.00000
     31     -51.6702      1.00000
     32     -51.6701      1.00000
     33     -51.6699      1.00000
     34     -51.6594      1.00000
     35     -51.6593      1.00000
     36     -51.6592      1.00000
     37     -51.6589      1.00000
     38     -51.6589      1.00000
     39     -51.6587      1.00000
     40     -51.6330      1.00000
     41     -51.6329      1.00000
     42     -51.6323      1.00000
     43     -51.6323      1.00000
     44     -51.6323      1.00000
     45     -51.6323      1.00000
     46     -51.6146      1.00000
     47     -51.6146      1.00000
     48     -51.6145      1.00000
     49      -8.4095      1.00000
     50      -8.2687      1.00000
     51      -8.2621      1.00000
     52      -8.2579      1.00000
     53      -7.5241      1.00000
     54      -7.5015      1.00000
     55      -7.4972      1.00000
     56      -7.4306      1.00000
     57      -7.1044      1.00000
     58      -7.0840      1.00000
     59      -7.0409      1.00000
     60      -6.9551      1.00000
     61      -6.6595      1.00000
     62      -6.6529      1.00000
     63      -6.6214      1.00000
     64      -6.6134      1.00000
     65      -6.5776      1.00000
     66      -6.5481      1.00000
     67      -6.4961      1.00000
     68      -6.4728      1.00000
     69      -6.4460      1.00000
     70      -6.4080      1.00000
     71      -6.3835      1.00000
     72      -6.3609      1.00000
     73      -6.3359      1.00000
     74      -6.2271      1.00000
     75      -6.2045      1.00000
     76      -6.0547      1.00000
     77      -6.0416      1.00000
     78      -6.0238      1.00000
     79      -5.9174      1.00000
     80      -5.9150      1.00000
     81      -0.8295      1.00000
     82      -0.7072      1.00000
     83      -0.6824      1.00000
     84      -0.4788      1.00000
     85      -0.2935      1.00000
     86      -0.2834      1.00000
     87      -0.2604      1.00000
     88       0.2380      1.00000
     89       0.2887      1.00000
     90       0.3419      1.00000
     91       0.3909      1.00000
     92       0.5388      1.00000
     93       0.5850      1.00000
     94       0.6952      1.00000
     95       0.7111      1.00000
     96       0.7281      1.00000
     97       0.8040      1.00000
     98       0.8415      1.00000
     99       0.9495      1.00000
    100       0.9554      1.00000
    101       1.0562      1.00000
    102       1.1121      1.00000
    103       1.1155      1.00000
    104       1.1838      1.00000
    105       1.2221      1.00000
    106       1.2275      1.00000
    107       1.2333      1.00000
    108       1.2663      1.00000
    109       1.3097      1.00000
    110       1.3600      1.00000
    111       1.5323      1.00000
    112       1.5805      1.00000
    113       1.8610      1.00000
    114       1.8978      1.00000
    115       1.9445      1.00000
    116       1.9616      1.00000
    117       2.0082      1.00000
    118       2.0604      1.00000
    119       2.1326      1.00000
    120       2.1499      1.00000
    121       2.2438      1.00000
    122       2.3269      1.00000
    123       2.3820      1.00000
    124       2.3926      1.00000
    125       2.4652      1.00000
    126       2.5447      1.00000
    127       2.5505      1.00000
    128       2.5921      1.00000
    129       2.6116      1.00000
    130       2.6423      1.00000
    131       2.6587      1.00000
    132       2.6666      1.00000
    133       2.6694      1.00000
    134       2.6768      1.00000
    135       2.6886      1.00000
    136       2.6917      1.00000
    137       2.7166      1.00000
    138       2.7613      1.00000
    139       2.7962      1.00000
    140       2.8145      1.00000
    141       2.8303      1.00000
    142       2.8453      1.00000
    143       2.8510      1.00000
    144       2.9224      1.00000
    145       2.9518      1.00000
    146       2.9712      1.00000
    147       3.0230      1.00000
    148       3.0551      1.00000
    149       3.0965      1.00000
    150       3.1992      1.00000
    151       3.2364      1.00000
    152       3.2560      1.00000
    153       3.2944      1.00000
    154       3.3594      1.00000
    155       3.4307      1.00000
    156       3.4631      1.00000
    157       3.7157      1.00000
    158       3.7692      1.00000
    159       3.8929      1.00000
    160       3.9343      1.00000
    161       3.9573      1.00000
    162       3.9650      1.00000
    163       4.0761      1.00000
    164       4.1029      1.00000
    165       4.1074      1.00000
    166       4.1474      1.00000
    167       4.1632      1.00000
    168       4.1868      1.00000
    169       4.2040      1.00000
    170       4.3687      1.00000
    171       4.3778      1.00000
    172       4.3921      1.00000
    173       4.8507      1.00000
    174       4.8674      1.00000
    175       4.8781      1.00000
    176       4.9340      1.00000
    177       5.0944      1.00000
    178       5.1716      1.00000
    179       5.1755      1.00000
    180       5.1963      1.00000
    181       5.2159      1.00000
    182       5.2923      1.00000
    183       5.3067      1.00000
    184       5.3609      1.00000
    185       5.3972      1.00000
    186       5.4081      1.00000
    187       5.4221      1.00000
    188       5.4287      1.00000
    189       5.5015      1.00000
    190       5.5281      1.00000
    191       5.5434      1.00000
    192       5.5475      1.00000
    193       5.5507      1.00000
    194       5.5597      1.00000
    195       5.5609      1.00000
    196       5.5726      1.00000
    197       5.5795      1.00000
    198       5.5961      1.00000
    199       5.6032      1.00000
    200       5.6242      1.00000
    201       5.6292      1.00000
    202       5.6389      1.00000
    203       5.6449      1.00000
    204       5.6642      1.00000
    205       5.6774      1.00000
    206       5.7015      1.00000
    207       5.7078      1.00000
    208       5.7152      1.00000
    209       5.7836      1.00000
    210       5.7876      1.00000
    211       5.8136      1.00000
    212       5.8659      1.00000
    213       5.8680      1.00000
    214       5.8855      1.00000
    215       5.8980      1.00000
    216       5.9084      1.00000
    217       5.9195      1.00000
    218       5.9398      1.00000
    219       5.9659      1.00000
    220       6.0162      1.00000
    221       6.1683      1.00000
    222       6.1799      1.00000
    223       6.2706      1.00000
    224       6.2980      1.00000
    225       6.7341      1.00000
    226       6.8813      1.00000
    227       6.9630      0.64086
    228       7.0604      0.21569
    229       7.0736      0.03116
    230       7.1879     -0.01503
    231       7.2063     -0.02497
    232       7.2723     -0.01677
    233       7.3011     -0.01436
    234       7.3580      0.00000
    235       7.3749      0.00000
    236       7.4356      0.00000
    237       7.4863      0.00000
    238       7.5111      0.00000
    239       7.5113      0.00000
    240       7.5743      0.00000
    241       7.5807      0.00000
    242       7.6355      0.00000
    243       7.6628      0.00000
    244       7.6713      0.00000
    245       7.7017      0.00000
    246       7.7056      0.00000
    247       7.7255      0.00000
    248       7.7781      0.00000
    249       7.8358      0.00000
    250       7.8473      0.00000
    251       7.8736      0.00000
    252       7.9040      0.00000
    253       7.9982      0.00000
    254       8.1019      0.00000
    255       8.1673      0.00000
    256       8.2156      0.00000
    257       9.8696      0.00000
    258       9.8830      0.00000
    259      10.0142      0.00000
    260      10.0334      0.00000
    261      10.2925      0.00000
    262      10.3558      0.00000
    263      10.4357      0.00000
    264      10.5185      0.00000
    265      10.6515      0.00000
    266      10.6658      0.00000
    267      10.6864      0.00000
    268      10.8353      0.00000
    269      10.9180      0.00000
    270      10.9184      0.00000
    271      11.0605      0.00000
    272      11.1294      0.00000
    273      11.3595      0.00000
    274      11.6970      0.00000
    275      11.7251      0.00000
    276      11.8994      0.00000
    277      11.9109      0.00000
    278      11.9826      0.00000
    279      12.1848      0.00000
    280      12.1867      0.00000
    281      12.2389      0.00000
    282      12.4846      0.00000
    283      12.5381      0.00000
    284      12.5564      0.00000
    285      12.6443      0.00000
    286      12.7597      0.00000
    287      12.8077      0.00000
    288      12.8161      0.00000
    289      12.9176      0.00000
    290      12.9207      0.00000
    291      13.0234      0.00000
    292      13.0603      0.00000
    293      13.1633      0.00000
    294      13.3020      0.00000
    295      13.3060      0.00000
    296      13.3347      0.00000
    297      13.3604      0.00000
    298      13.3732      0.00000
    299      13.3962      0.00000
    300      13.4405      0.00000
    301      13.4623      0.00000
    302      13.4714      0.00000
    303      13.4995      0.00000
    304      13.5115      0.00000
    305      13.6752      0.00000
    306      13.7403      0.00000
    307      13.7415      0.00000
    308      13.7720      0.00000
    309      13.7766      0.00000
    310      13.9617      0.00000
    311      13.9639      0.00000
    312      14.1295      0.00000
    313      14.2178      0.00000
    314      14.2954      0.00000
    315      14.3521      0.00000
    316      14.5627      0.00000
    317      14.5687      0.00000
    318      14.6469      0.00000
    319      14.7104      0.00000
    320      14.7867      0.00000
    321      14.8840      0.00000
    322      14.9697      0.00000
    323      15.0941      0.00000
    324      15.1272      0.00000
    325      15.1281      0.00000
    326      15.1607      0.00000
    327      15.2922      0.00000
    328      15.3410      0.00000
    329      15.3707      0.00000
    330      15.4146      0.00000
    331      15.4260      0.00000
    332      15.5512      0.00000
    333      15.5582      0.00000
    334      15.6441      0.00000
    335      15.6506      0.00000
    336      15.7596      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.8919      1.00000
      2     -51.8919      1.00000
      3     -51.8563      1.00000
      4     -51.7822      1.00000
      5     -51.7822      1.00000
      6     -51.7822      1.00000
      7     -51.7717      1.00000
      8     -51.7717      1.00000
      9     -51.7717      1.00000
     10     -51.6828      1.00000
     11     -51.6817      1.00000
     12     -51.6817      1.00000
     13     -51.6798      1.00000
     14     -51.6798      1.00000
     15     -51.6786      1.00000
     16     -51.6786      1.00000
     17     -51.6786      1.00000
     18     -51.6785      1.00000
     19     -51.6785      1.00000
     20     -51.6782      1.00000
     21     -51.6774      1.00000
     22     -51.6770      1.00000
     23     -51.6765      1.00000
     24     -51.6739      1.00000
     25     -51.6739      1.00000
     26     -51.6738      1.00000
     27     -51.6738      1.00000
     28     -51.6714      1.00000
     29     -51.6708      1.00000
     30     -51.6708      1.00000
     31     -51.6701      1.00000
     32     -51.6701      1.00000
     33     -51.6699      1.00000
     34     -51.6594      1.00000
     35     -51.6593      1.00000
     36     -51.6593      1.00000
     37     -51.6589      1.00000
     38     -51.6589      1.00000
     39     -51.6587      1.00000
     40     -51.6330      1.00000
     41     -51.6329      1.00000
     42     -51.6323      1.00000
     43     -51.6323      1.00000
     44     -51.6323      1.00000
     45     -51.6323      1.00000
     46     -51.6147      1.00000
     47     -51.6145      1.00000
     48     -51.6145      1.00000
     49      -8.3186      1.00000
     50      -8.2867      1.00000
     51      -8.1712      1.00000
     52      -8.1712      1.00000
     53      -7.7677      1.00000
     54      -7.7677      1.00000
     55      -7.6997      1.00000
     56      -7.6016      1.00000
     57      -6.8392      1.00000
     58      -6.7825      1.00000
     59      -6.7748      1.00000
     60      -6.7748      1.00000
     61      -6.6482      1.00000
     62      -6.6482      1.00000
     63      -6.5752      1.00000
     64      -6.5752      1.00000
     65      -6.5662      1.00000
     66      -6.5662      1.00000
     67      -6.5080      1.00000
     68      -6.4696      1.00000
     69      -6.4601      1.00000
     70      -6.4601      1.00000
     71      -6.4109      1.00000
     72      -6.4109      1.00000
     73      -6.3745      1.00000
     74      -6.2996      1.00000
     75      -6.2996      1.00000
     76      -6.0825      1.00000
     77      -6.0419      1.00000
     78      -6.0419      1.00000
     79      -5.9579      1.00000
     80      -5.9452      1.00000
     81      -0.7654      1.00000
     82      -0.6150      1.00000
     83      -0.6150      1.00000
     84      -0.5276      1.00000
     85      -0.3824      1.00000
     86      -0.3824      1.00000
     87      -0.0731      1.00000
     88       0.2213      1.00000
     89       0.3671      1.00000
     90       0.3671      1.00000
     91       0.4845      1.00000
     92       0.4845      1.00000
     93       0.4981      1.00000
     94       0.5165      1.00000
     95       0.5165      1.00000
     96       0.5212      1.00000
     97       0.8227      1.00000
     98       0.9372      1.00000
     99       0.9372      1.00000
    100       0.9977      1.00000
    101       1.0640      1.00000
    102       1.0640      1.00000
    103       1.0971      1.00000
    104       1.0971      1.00000
    105       1.1578      1.00000
    106       1.1578      1.00000
    107       1.3556      1.00000
    108       1.4494      1.00000
    109       1.7177      1.00000
    110       1.7177      1.00000
    111       1.7708      1.00000
    112       1.7708      1.00000
    113       1.7847      1.00000
    114       1.7990      1.00000
    115       1.9227      1.00000
    116       1.9904      1.00000
    117       1.9904      1.00000
    118       2.0010      1.00000
    119       2.0010      1.00000
    120       2.0141      1.00000
    121       2.2788      1.00000
    122       2.3292      1.00000
    123       2.3292      1.00000
    124       2.3551      1.00000
    125       2.3551      1.00000
    126       2.4623      1.00000
    127       2.4623      1.00000
    128       2.4824      1.00000
    129       2.4993      1.00000
    130       2.5279      1.00000
    131       2.5279      1.00000
    132       2.5419      1.00000
    133       2.5419      1.00000
    134       2.5877      1.00000
    135       2.5877      1.00000
    136       2.6041      1.00000
    137       2.6071      1.00000
    138       2.7356      1.00000
    139       2.7623      1.00000
    140       2.7623      1.00000
    141       2.8270      1.00000
    142       2.8320      1.00000
    143       2.8320      1.00000
    144       2.8352      1.00000
    145       2.9321      1.00000
    146       2.9321      1.00000
    147       3.0048      1.00000
    148       3.0572      1.00000
    149       3.0572      1.00000
    150       3.1182      1.00000
    151       3.1378      1.00000
    152       3.1378      1.00000
    153       3.3519      1.00000
    154       3.3519      1.00000
    155       3.3964      1.00000
    156       3.6407      1.00000
    157       3.6957      1.00000
    158       3.7406      1.00000
    159       3.7406      1.00000
    160       3.8037      1.00000
    161       3.8037      1.00000
    162       4.0224      1.00000
    163       4.0224      1.00000
    164       4.2614      1.00000
    165       4.3947      1.00000
    166       4.4979      1.00000
    167       4.5817      1.00000
    168       4.5817      1.00000
    169       4.8351      1.00000
    170       4.8703      1.00000
    171       4.9078      1.00000
    172       4.9078      1.00000
    173       4.9477      1.00000
    174       4.9477      1.00000
    175       4.9793      1.00000
    176       4.9793      1.00000
    177       5.0673      1.00000
    178       5.0673      1.00000
    179       5.0945      1.00000
    180       5.1055      1.00000
    181       5.1818      1.00000
    182       5.1818      1.00000
    183       5.1911      1.00000
    184       5.1911      1.00000
    185       5.2610      1.00000
    186       5.3256      1.00000
    187       5.3256      1.00000
    188       5.3807      1.00000
    189       5.4496      1.00000
    190       5.4599      1.00000
    191       5.4599      1.00000
    192       5.5191      1.00000
    193       5.5257      1.00000
    194       5.5257      1.00000
    195       5.5607      1.00000
    196       5.5607      1.00000
    197       5.5633      1.00000
    198       5.5812      1.00000
    199       5.5915      1.00000
    200       5.5915      1.00000
    201       5.6140      1.00000
    202       5.6140      1.00000
    203       5.6437      1.00000
    204       5.6618      1.00000
    205       5.7282      1.00000
    206       5.7282      1.00000
    207       5.7612      1.00000
    208       5.7740      1.00000
    209       5.7740      1.00000
    210       5.8379      1.00000
    211       5.8469      1.00000
    212       5.8469      1.00000
    213       5.8979      1.00000
    214       5.8979      1.00000
    215       5.9032      1.00000
    216       5.9032      1.00000
    217       5.9165      1.00000
    218       5.9239      1.00000
    219       5.9239      1.00000
    220       5.9363      1.00000
    221       5.9551      1.00000
    222       6.0255      1.00000
    223       6.0255      1.00000
    224       6.0759      1.00000
    225       6.7329      1.00000
    226       6.7329      1.00000
    227       6.9990      0.41007
    228       6.9990      0.33219
    229       7.0262      0.10434
    230       7.1710     -0.00023
    231       7.2249     -0.03006
    232       7.3667     -0.03189
    233       7.3667     -0.02440
    234       7.3901      0.00000
    235       7.3901      0.00000
    236       7.4183      0.00000
    237       7.4183      0.00000
    238       7.5321      0.00000
    239       7.5417      0.00000
    240       7.5646      0.00000
    241       7.5646      0.00000
    242       7.7111      0.00000
    243       7.7111      0.00000
    244       7.7238      0.00000
    245       7.8143      0.00000
    246       7.8143      0.00000
    247       7.8144      0.00000
    248       8.0071      0.00000
    249       8.0590      0.00000
    250       8.0590      0.00000
    251       8.1047      0.00000
    252       8.1229      0.00000
    253       8.2329      0.00000
    254       8.2329      0.00000
    255       8.2779      0.00000
    256       8.2779      0.00000
    257       9.1948      0.00000
    258       9.5872      0.00000
    259       9.5872      0.00000
    260       9.8959      0.00000
    261      10.0329      0.00000
    262      10.1795      0.00000
    263      10.1795      0.00000
    264      10.2474      0.00000
    265      10.2794      0.00000
    266      10.2794      0.00000
    267      10.4490      0.00000
    268      10.8434      0.00000
    269      10.8434      0.00000
    270      10.8937      0.00000
    271      10.8937      0.00000
    272      11.1232      0.00000
    273      11.2744      0.00000
    274      11.2744      0.00000
    275      11.6271      0.00000
    276      11.6271      0.00000
    277      11.6657      0.00000
    278      11.7436      0.00000
    279      11.8200      0.00000
    280      11.9606      0.00000
    281      12.0548      0.00000
    282      12.0548      0.00000
    283      12.1111      0.00000
    284      12.1111      0.00000
    285      12.3694      0.00000
    286      12.4160      0.00000
    287      12.6424      0.00000
    288      12.6424      0.00000
    289      12.7953      0.00000
    290      12.7953      0.00000
    291      13.3560      0.00000
    292      13.3600      0.00000
    293      13.3600      0.00000
    294      13.3995      0.00000
    295      13.3995      0.00000
    296      13.4163      0.00000
    297      13.5253      0.00000
    298      13.5558      0.00000
    299      13.6102      0.00000
    300      13.7158      0.00000
    301      13.7158      0.00000
    302      13.7164      0.00000
    303      13.7164      0.00000
    304      13.8384      0.00000
    305      13.8384      0.00000
    306      13.9994      0.00000
    307      14.1138      0.00000
    308      14.5368      0.00000
    309      14.5368      0.00000
    310      14.6230      0.00000
    311      14.6615      0.00000
    312      14.6615      0.00000
    313      14.6632      0.00000
    314      14.6632      0.00000
    315      14.6946      0.00000
    316      14.6946      0.00000
    317      14.8441      0.00000
    318      14.8486      0.00000
    319      14.9612      0.00000
    320      14.9612      0.00000
    321      14.9722      0.00000
    322      15.1246      0.00000
    323      15.1895      0.00000
    324      15.1895      0.00000
    325      15.2910      0.00000
    326      15.2910      0.00000
    327      15.3014      0.00000
    328      15.5060      0.00000
    329      15.6064      0.00000
    330      15.6232      0.00000
    331      15.6232      0.00000
    332      15.6483      0.00000
    333      15.6483      0.00000
    334      15.9445      0.00000
    335      15.9654      0.00000
    336      15.9654      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6566      1.00000
      2     -51.6556      1.00000
      3     -51.6556      1.00000
      4     -51.6536      1.00000
      5     -51.6536      1.00000
      6     -51.6525      1.00000
      7     -51.6355      1.00000
      8     -51.6350      1.00000
      9     -51.6329      1.00000
     10     -51.6329      1.00000
     11     -51.6325      1.00000
     12     -51.6319      1.00000
     13     -51.6319      1.00000
     14     -51.6313      1.00000
     15     -51.6308      1.00000
     16     -51.6308      1.00000
     17     -51.6307      1.00000
     18     -51.6307      1.00000
     19     -51.6298      1.00000
     20     -51.6295      1.00000
     21     -51.6295      1.00000
     22     -51.6292      1.00000
     23     -51.6292      1.00000
     24     -51.6291      1.00000
     25     -51.6058      1.00000
     26     -51.6058      1.00000
     27     -51.6058      1.00000
     28     -51.6058      1.00000
     29     -51.6043      1.00000
     30     -51.6043      1.00000
     31     -51.5680      1.00000
     32     -51.5664      1.00000
     33     -51.5661      1.00000
     34     -51.5661      1.00000
     35     -51.5659      1.00000
     36     -51.5659      1.00000
     37     -51.5628      1.00000
     38     -51.5585      1.00000
     39     -51.5585      1.00000
     40     -51.1828      1.00000
     41     -51.1828      1.00000
     42     -51.1828      1.00000
     43     -51.1519      1.00000
     44     -51.1519      1.00000
     45     -51.1519      1.00000
     46     -50.7338      1.00000
     47     -50.7338      1.00000
     48     -50.7338      1.00000
     49      -8.7626      1.00000
     50      -7.9637      1.00000
     51      -7.8837      1.00000
     52      -7.8723      1.00000
     53      -7.8723      1.00000
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    333      15.3737      0.00000
    334      15.4808      0.00000
    335      15.4883      0.00000
    336      15.4968      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6566      1.00000
      2     -51.6556      1.00000
      3     -51.6556      1.00000
      4     -51.6536      1.00000
      5     -51.6536      1.00000
      6     -51.6525      1.00000
      7     -51.6354      1.00000
      8     -51.6352      1.00000
      9     -51.6332      1.00000
     10     -51.6329      1.00000
     11     -51.6323      1.00000
     12     -51.6320      1.00000
     13     -51.6316      1.00000
     14     -51.6313      1.00000
     15     -51.6310      1.00000
     16     -51.6308      1.00000
     17     -51.6307      1.00000
     18     -51.6307      1.00000
     19     -51.6297      1.00000
     20     -51.6296      1.00000
     21     -51.6295      1.00000
     22     -51.6292      1.00000
     23     -51.6292      1.00000
     24     -51.6291      1.00000
     25     -51.6058      1.00000
     26     -51.6058      1.00000
     27     -51.6058      1.00000
     28     -51.6058      1.00000
     29     -51.6043      1.00000
     30     -51.6043      1.00000
     31     -51.5680      1.00000
     32     -51.5664      1.00000
     33     -51.5661      1.00000
     34     -51.5661      1.00000
     35     -51.5659      1.00000
     36     -51.5659      1.00000
     37     -51.5628      1.00000
     38     -51.5585      1.00000
     39     -51.5585      1.00000
     40     -51.1828      1.00000
     41     -51.1828      1.00000
     42     -51.1828      1.00000
     43     -51.1519      1.00000
     44     -51.1519      1.00000
     45     -51.1519      1.00000
     46     -50.7338      1.00000
     47     -50.7338      1.00000
     48     -50.7338      1.00000
     49      -8.4054      1.00000
     50      -8.2640      1.00000
     51      -8.2505      1.00000
     52      -8.2495      1.00000
     53      -7.5186      1.00000
     54      -7.4956      1.00000
     55      -7.4949      1.00000
     56      -7.4271      1.00000
     57      -7.0898      1.00000
     58      -7.0748      1.00000
     59      -7.0313      1.00000
     60      -6.9458      1.00000
     61      -6.6516      1.00000
     62      -6.6404      1.00000
     63      -6.6174      1.00000
     64      -6.6057      1.00000
     65      -6.5733      1.00000
     66      -6.5438      1.00000
     67      -6.4922      1.00000
     68      -6.4677      1.00000
     69      -6.4358      1.00000
     70      -6.3978      1.00000
     71      -6.3815      1.00000
     72      -6.3565      1.00000
     73      -6.3231      1.00000
     74      -6.2072      1.00000
     75      -6.1862      1.00000
     76      -6.0480      1.00000
     77      -6.0135      1.00000
     78      -5.9938      1.00000
     79      -5.9152      1.00000
     80      -5.8971      1.00000
     81      -0.8016      1.00000
     82      -0.6898      1.00000
     83      -0.6614      1.00000
     84      -0.4578      1.00000
     85      -0.2758      1.00000
     86      -0.2676      1.00000
     87      -0.2131      1.00000
     88       0.2623      1.00000
     89       0.3013      1.00000
     90       0.3559      1.00000
     91       0.4035      1.00000
     92       0.5531      1.00000
     93       0.5982      1.00000
     94       0.7114      1.00000
     95       0.7322      1.00000
     96       0.7421      1.00000
     97       0.8292      1.00000
     98       0.8690      1.00000
     99       0.9638      1.00000
    100       0.9717      1.00000
    101       1.0902      1.00000
    102       1.1367      1.00000
    103       1.1450      1.00000
    104       1.2422      1.00000
    105       1.2431      1.00000
    106       1.2530      1.00000
    107       1.2537      1.00000
    108       1.2853      1.00000
    109       1.3350      1.00000
    110       1.3818      1.00000
    111       1.5492      1.00000
    112       1.6033      1.00000
    113       1.8959      1.00000
    114       1.9691      1.00000
    115       1.9919      1.00000
    116       2.0017      1.00000
    117       2.0261      1.00000
    118       2.1004      1.00000
    119       2.1585      1.00000
    120       2.1947      1.00000
    121       2.2828      1.00000
    122       2.3932      1.00000
    123       2.4151      1.00000
    124       2.4248      1.00000
    125       2.4926      1.00000
    126       2.5735      1.00000
    127       2.5827      1.00000
    128       2.6232      1.00000
    129       2.6337      1.00000
    130       2.6854      1.00000
    131       2.7132      1.00000
    132       2.7178      1.00000
    133       2.7266      1.00000
    134       2.7399      1.00000
    135       2.7596      1.00000
    136       2.7736      1.00000
    137       2.7798      1.00000
    138       2.8291      1.00000
    139       2.8349      1.00000
    140       2.8519      1.00000
    141       2.8651      1.00000
    142       2.9010      1.00000
    143       2.9119      1.00000
    144       2.9736      1.00000
    145       3.0306      1.00000
    146       3.0660      1.00000
    147       3.0978      1.00000
    148       3.1364      1.00000
    149       3.2217      1.00000
    150       3.2264      1.00000
    151       3.2650      1.00000
    152       3.2959      1.00000
    153       3.3366      1.00000
    154       3.4077      1.00000
    155       3.5143      1.00000
    156       3.5309      1.00000
    157       3.7582      1.00000
    158       3.8154      1.00000
    159       3.9513      1.00000
    160       3.9756      1.00000
    161       3.9815      1.00000
    162       4.0078      1.00000
    163       4.1027      1.00000
    164       4.1190      1.00000
    165       4.1417      1.00000
    166       4.1954      1.00000
    167       4.2155      1.00000
    168       4.2630      1.00000
    169       4.2701      1.00000
    170       4.4272      1.00000
    171       4.4278      1.00000
    172       4.4384      1.00000
    173       4.9004      1.00000
    174       4.9114      1.00000
    175       4.9397      1.00000
    176       4.9793      1.00000
    177       5.1916      1.00000
    178       5.2637      1.00000
    179       5.2656      1.00000
    180       5.2746      1.00000
    181       5.3052      1.00000
    182       5.3646      1.00000
    183       5.3931      1.00000
    184       5.4582      1.00000
    185       5.4744      1.00000
    186       5.4806      1.00000
    187       5.4995      1.00000
    188       5.5160      1.00000
    189       5.5826      1.00000
    190       5.5922      1.00000
    191       5.5982      1.00000
    192       5.6021      1.00000
    193       5.6077      1.00000
    194       5.6290      1.00000
    195       5.6434      1.00000
    196       5.6518      1.00000
    197       5.6731      1.00000
    198       5.6771      1.00000
    199       5.6776      1.00000
    200       5.7043      1.00000
    201       5.7241      1.00000
    202       5.7427      1.00000
    203       5.7432      1.00000
    204       5.7669      1.00000
    205       5.7730      1.00000
    206       5.8050      1.00000
    207       5.8252      1.00000
    208       5.8255      1.00000
    209       5.8834      1.00000
    210       5.9026      1.00000
    211       5.9567      1.00000
    212       5.9603      1.00000
    213       5.9911      1.00000
    214       6.0046      1.00000
    215       6.0254      1.00000
    216       6.0632      1.00000
    217       6.0781      1.00000
    218       6.1063      1.00000
    219       6.1256      1.00000
    220       6.1695      1.00000
    221       6.2999      1.00000
    222       6.3073      1.00000
    223       6.3731      1.00000
    224       6.3890      1.00000
    225       7.1866     -0.03021
    226       7.2264     -0.08911
    227       7.2728     -0.10314
    228       7.3331     -0.07133
    229       7.3598     -0.01548
    230       7.3784     -0.01359
    231       7.4061     -0.00528
    232       7.4235     -0.00304
    233       7.4965     -0.00199
    234       7.5220      0.00000
    235       7.5271      0.00000
    236       7.5889      0.00000
    237       7.6331      0.00000
    238       7.6480      0.00000
    239       7.6629      0.00000
    240       7.6900      0.00000
    241       7.7166      0.00000
    242       7.7181      0.00000
    243       7.7221      0.00000
    244       7.7486      0.00000
    245       7.7510      0.00000
    246       7.8026      0.00000
    247       7.8357      0.00000
    248       7.8687      0.00000
    249       7.8951      0.00000
    250       7.9042      0.00000
    251       7.9114      0.00000
    252       7.9695      0.00000
    253       8.1521      0.00000
    254       8.2064      0.00000
    255       8.2498      0.00000
    256       8.2680      0.00000
    257       9.9830      0.00000
    258       9.9946      0.00000
    259      10.0631      0.00000
    260      10.0753      0.00000
    261      10.3234      0.00000
    262      10.3896      0.00000
    263      10.5301      0.00000
    264      10.6027      0.00000
    265      10.6919      0.00000
    266      10.7155      0.00000
    267      10.7185      0.00000
    268      10.8785      0.00000
    269      10.9496      0.00000
    270      10.9572      0.00000
    271      11.1088      0.00000
    272      11.1558      0.00000
    273      11.4017      0.00000
    274      11.7236      0.00000
    275      11.7627      0.00000
    276      11.9381      0.00000
    277      11.9823      0.00000
    278      12.0312      0.00000
    279      12.2210      0.00000
    280      12.2686      0.00000
    281      12.2698      0.00000
    282      12.5783      0.00000
    283      12.5851      0.00000
    284      12.5993      0.00000
    285      12.6986      0.00000
    286      12.7935      0.00000
    287      12.8303      0.00000
    288      12.8394      0.00000
    289      12.9424      0.00000
    290      12.9592      0.00000
    291      13.0484      0.00000
    292      13.0799      0.00000
    293      13.1861      0.00000
    294      13.3195      0.00000
    295      13.3269      0.00000
    296      13.3567      0.00000
    297      13.3747      0.00000
    298      13.4126      0.00000
    299      13.4171      0.00000
    300      13.4829      0.00000
    301      13.4935      0.00000
    302      13.5049      0.00000
    303      13.5297      0.00000
    304      13.5303      0.00000
    305      13.7047      0.00000
    306      13.7608      0.00000
    307      13.7733      0.00000
    308      13.8060      0.00000
    309      13.8089      0.00000
    310      13.9870      0.00000
    311      13.9997      0.00000
    312      14.1576      0.00000
    313      14.2357      0.00000
    314      14.3378      0.00000
    315      14.3777      0.00000
    316      14.5937      0.00000
    317      14.5972      0.00000
    318      14.6666      0.00000
    319      14.7336      0.00000
    320      14.8066      0.00000
    321      14.9167      0.00000
    322      14.9832      0.00000
    323      15.1324      0.00000
    324      15.1462      0.00000
    325      15.1539      0.00000
    326      15.1790      0.00000
    327      15.3143      0.00000
    328      15.3696      0.00000
    329      15.3927      0.00000
    330      15.4508      0.00000
    331      15.4663      0.00000
    332      15.5748      0.00000
    333      15.5772      0.00000
    334      15.6760      0.00000
    335      15.6940      0.00000
    336      15.7830      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6566      1.00000
      2     -51.6556      1.00000
      3     -51.6556      1.00000
      4     -51.6536      1.00000
      5     -51.6536      1.00000
      6     -51.6525      1.00000
      7     -51.6355      1.00000
      8     -51.6350      1.00000
      9     -51.6329      1.00000
     10     -51.6329      1.00000
     11     -51.6325      1.00000
     12     -51.6319      1.00000
     13     -51.6319      1.00000
     14     -51.6313      1.00000
     15     -51.6308      1.00000
     16     -51.6308      1.00000
     17     -51.6307      1.00000
     18     -51.6307      1.00000
     19     -51.6298      1.00000
     20     -51.6295      1.00000
     21     -51.6295      1.00000
     22     -51.6292      1.00000
     23     -51.6292      1.00000
     24     -51.6291      1.00000
     25     -51.6058      1.00000
     26     -51.6058      1.00000
     27     -51.6058      1.00000
     28     -51.6058      1.00000
     29     -51.6043      1.00000
     30     -51.6043      1.00000
     31     -51.5680      1.00000
     32     -51.5664      1.00000
     33     -51.5661      1.00000
     34     -51.5661      1.00000
     35     -51.5659      1.00000
     36     -51.5659      1.00000
     37     -51.5628      1.00000
     38     -51.5585      1.00000
     39     -51.5585      1.00000
     40     -51.1828      1.00000
     41     -51.1828      1.00000
     42     -51.1828      1.00000
     43     -51.1519      1.00000
     44     -51.1519      1.00000
     45     -51.1519      1.00000
     46     -50.7338      1.00000
     47     -50.7338      1.00000
     48     -50.7338      1.00000
     49      -8.3160      1.00000
     50      -8.2787      1.00000
     51      -8.1638      1.00000
     52      -8.1638      1.00000
     53      -7.7629      1.00000
     54      -7.7629      1.00000
     55      -7.6834      1.00000
     56      -7.5953      1.00000
     57      -6.8290      1.00000
     58      -6.7799      1.00000
     59      -6.7701      1.00000
     60      -6.7701      1.00000
     61      -6.6391      1.00000
     62      -6.6391      1.00000
     63      -6.5677      1.00000
     64      -6.5677      1.00000
     65      -6.5630      1.00000
     66      -6.5630      1.00000
     67      -6.5028      1.00000
     68      -6.4538      1.00000
     69      -6.4534      1.00000
     70      -6.4534      1.00000
     71      -6.4086      1.00000
     72      -6.4086      1.00000
     73      -6.3728      1.00000
     74      -6.2715      1.00000
     75      -6.2715      1.00000
     76      -6.0725      1.00000
     77      -6.0140      1.00000
     78      -6.0140      1.00000
     79      -5.9476      1.00000
     80      -5.9375      1.00000
     81      -0.7344      1.00000
     82      -0.5957      1.00000
     83      -0.5957      1.00000
     84      -0.5096      1.00000
     85      -0.3684      1.00000
     86      -0.3684      1.00000
     87      -0.0277      1.00000
     88       0.2434      1.00000
     89       0.3911      1.00000
     90       0.3911      1.00000
     91       0.4932      1.00000
     92       0.4932      1.00000
     93       0.5097      1.00000
     94       0.5366      1.00000
     95       0.5388      1.00000
     96       0.5388      1.00000
     97       0.8454      1.00000
     98       0.9508      1.00000
     99       0.9508      1.00000
    100       1.0089      1.00000
    101       1.1060      1.00000
    102       1.1060      1.00000
    103       1.1124      1.00000
    104       1.1124      1.00000
    105       1.1869      1.00000
    106       1.1869      1.00000
    107       1.3802      1.00000
    108       1.4535      1.00000
    109       1.7805      1.00000
    110       1.7805      1.00000
    111       1.7950      1.00000
    112       1.8119      1.00000
    113       1.8166      1.00000
    114       1.8166      1.00000
    115       2.0113      1.00000
    116       2.0188      1.00000
    117       2.0188      1.00000
    118       2.0218      1.00000
    119       2.0218      1.00000
    120       2.0398      1.00000
    121       2.3039      1.00000
    122       2.3765      1.00000
    123       2.3765      1.00000
    124       2.3865      1.00000
    125       2.3865      1.00000
    126       2.5036      1.00000
    127       2.5151      1.00000
    128       2.5200      1.00000
    129       2.5200      1.00000
    130       2.5392      1.00000
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    132       2.6039      1.00000
    133       2.6039      1.00000
    134       2.6411      1.00000
    135       2.6418      1.00000
    136       2.6811      1.00000
    137       2.6811      1.00000
    138       2.8358      1.00000
    139       2.8358      1.00000
    140       2.8454      1.00000
    141       2.8547      1.00000
    142       2.8551      1.00000
    143       2.8551      1.00000
    144       3.0281      1.00000
    145       3.0633      1.00000
    146       3.0704      1.00000
    147       3.0704      1.00000
    148       3.0915      1.00000
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    150       3.1300      1.00000
    151       3.1923      1.00000
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    153       3.3724      1.00000
    154       3.3724      1.00000
    155       3.4986      1.00000
    156       3.6496      1.00000
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    160       3.8601      1.00000
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    162       4.0807      1.00000
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    164       4.3814      1.00000
    165       4.4145      1.00000
    166       4.4983      1.00000
    167       4.5895      1.00000
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    169       4.8463      1.00000
    170       4.8920      1.00000
    171       4.9295      1.00000
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    173       5.0002      1.00000
    174       5.0002      1.00000
    175       5.0383      1.00000
    176       5.0383      1.00000
    177       5.2124      1.00000
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    179       5.2164      1.00000
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    181       5.2350      1.00000
    182       5.2430      1.00000
    183       5.3065      1.00000
    184       5.3065      1.00000
    185       5.3494      1.00000
    186       5.3494      1.00000
    187       5.4013      1.00000
    188       5.4056      1.00000
    189       5.5450      1.00000
    190       5.5597      1.00000
    191       5.5597      1.00000
    192       5.5840      1.00000
    193       5.5840      1.00000
    194       5.6054      1.00000
    195       5.6184      1.00000
    196       5.6184      1.00000
    197       5.6266      1.00000
    198       5.6710      1.00000
    199       5.6845      1.00000
    200       5.6845      1.00000
    201       5.7473      1.00000
    202       5.7502      1.00000
    203       5.7952      1.00000
    204       5.7952      1.00000
    205       5.8450      1.00000
    206       5.8450      1.00000
    207       5.8547      1.00000
    208       5.8547      1.00000
    209       5.8590      1.00000
    210       5.9340      1.00000
    211       5.9427      1.00000
    212       5.9427      1.00000
    213       5.9483      1.00000
    214       5.9483      1.00000
    215       5.9863      1.00000
    216       6.0194      1.00000
    217       6.0477      1.00000
    218       6.0477      1.00000
    219       6.0483      1.00000
    220       6.0483      1.00000
    221       6.1050      1.00000
    222       6.2340      1.00000
    223       6.2340      1.00000
    224       6.2386      1.00000
    225       7.2058     -0.03214
    226       7.2058     -0.04903
    227       7.2171     -0.04252
    228       7.3637     -0.05645
    229       7.3637     -0.01722
    230       7.4247     -0.01832
    231       7.4288     -0.00627
    232       7.4461     -0.00434
    233       7.4461     -0.00191
    234       7.5423      0.00000
    235       7.5423      0.00000
    236       7.5932      0.00000
    237       7.6055      0.00000
    238       7.6055      0.00000
    239       7.6869      0.00000
    240       7.6869      0.00000
    241       7.6962      0.00000
    242       7.7481      0.00000
    243       7.7481      0.00000
    244       7.7564      0.00000
    245       7.8880      0.00000
    246       7.8880      0.00000
    247       7.9720      0.00000
    248       8.0450      0.00000
    249       8.1956      0.00000
    250       8.1956      0.00000
    251       8.2214      0.00000
    252       8.2637      0.00000
    253       8.2637      0.00000
    254       8.3383      0.00000
    255       8.3471      0.00000
    256       8.3471      0.00000
    257       9.2678      0.00000
    258       9.6258      0.00000
    259       9.6258      0.00000
    260       9.9471      0.00000
    261      10.1134      0.00000
    262      10.2072      0.00000
    263      10.2072      0.00000
    264      10.2890      0.00000
    265      10.3525      0.00000
    266      10.3525      0.00000
    267      10.5342      0.00000
    268      10.8777      0.00000
    269      10.8777      0.00000
    270      10.9335      0.00000
    271      10.9335      0.00000
    272      11.1634      0.00000
    273      11.3746      0.00000
    274      11.3746      0.00000
    275      11.6558      0.00000
    276      11.6558      0.00000
    277      11.7079      0.00000
    278      11.7641      0.00000
    279      11.8495      0.00000
    280      12.0074      0.00000
    281      12.0870      0.00000
    282      12.0870      0.00000
    283      12.1257      0.00000
    284      12.1257      0.00000
    285      12.3811      0.00000
    286      12.4441      0.00000
    287      12.6761      0.00000
    288      12.6761      0.00000
    289      12.8230      0.00000
    290      12.8230      0.00000
    291      13.3764      0.00000
    292      13.4318      0.00000
    293      13.4318      0.00000
    294      13.4355      0.00000
    295      13.4355      0.00000
    296      13.4423      0.00000
    297      13.5362      0.00000
    298      13.6225      0.00000
    299      13.6254      0.00000
    300      13.7312      0.00000
    301      13.7312      0.00000
    302      13.7389      0.00000
    303      13.7389      0.00000
    304      13.8898      0.00000
    305      13.8898      0.00000
    306      14.0281      0.00000
    307      14.1440      0.00000
    308      14.5753      0.00000
    309      14.5753      0.00000
    310      14.6385      0.00000
    311      14.6804      0.00000
    312      14.6804      0.00000
    313      14.6931      0.00000
    314      14.6931      0.00000
    315      14.7242      0.00000
    316      14.7242      0.00000
    317      14.8696      0.00000
    318      14.8763      0.00000
    319      14.9806      0.00000
    320      14.9806      0.00000
    321      15.0124      0.00000
    322      15.1510      0.00000
    323      15.2477      0.00000
    324      15.2477      0.00000
    325      15.3093      0.00000
    326      15.3093      0.00000
    327      15.3104      0.00000
    328      15.5352      0.00000
    329      15.6199      0.00000
    330      15.6596      0.00000
    331      15.6596      0.00000
    332      15.6796      0.00000
    333      15.6796      0.00000
    334      15.9840      0.00000
    335      15.9895      0.00000
    336      15.9895      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.503  14.495  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 14.495  24.709  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.001  -0.001   5.731   0.000   0.000  16.469   0.000   0.000
 -0.001  -0.001   0.000   5.731   0.000   0.000  16.469   0.000
 -0.001  -0.001   0.000   0.000   5.731   0.000   0.000  16.469
 pseudopotential strength for first ion, spin component:           2
  8.502  14.493  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 14.493  24.707  -0.000  -0.000  -0.000  -0.001  -0.001  -0.002
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.001  -0.001   5.731   0.000   0.000  16.467   0.000   0.000
 -0.001  -0.001   0.000   5.731   0.000   0.000  16.467   0.000
 -0.001  -0.002   0.000   0.000   5.731   0.000   0.000  16.467
 total augmentation occupancy for first ion, spin component:           1
  3.662  -1.015   0.014   0.014   0.008  -0.002  -0.002  -0.001
 -1.015   0.337  -0.004  -0.004   0.001   0.001   0.001   0.000
  0.014  -0.004   1.210  -0.019  -0.020  -0.086   0.001   0.001
  0.014  -0.004  -0.019   1.210  -0.020   0.001  -0.086   0.001
  0.008   0.001  -0.020  -0.020   1.213   0.001   0.001  -0.086
 -0.002   0.001  -0.086   0.001   0.001   0.007  -0.000  -0.000
 -0.002   0.001   0.001  -0.086   0.001  -0.000   0.007  -0.000
 -0.001   0.000   0.001   0.001  -0.086  -0.000  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.020  -0.008  -0.003  -0.003   0.001   0.000   0.000  -0.000
 -0.008   0.004  -0.001  -0.001   0.001   0.000   0.000  -0.000
 -0.003  -0.001   0.009   0.002  -0.004  -0.000  -0.000   0.000
 -0.003  -0.001   0.002   0.009  -0.004  -0.000  -0.000   0.000
  0.001   0.001  -0.004  -0.004   0.012   0.000   0.000  -0.001
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.388   0.358   0.000   0.746
    2        0.388   0.358   0.000   0.746
    3        0.387   0.359   0.000   0.746
    4        0.387   0.359   0.000   0.746
    5        0.387   0.359   0.000   0.746
    6        0.387   0.359   0.000   0.746
    7        0.381   0.317   0.000   0.698
    8        0.422   6.534   7.371  14.326
    9        0.420   6.521   7.393  14.334
   10        0.420   6.521   7.387  14.328
   11        0.416   6.517   7.423  14.356
   12        0.393   6.454   7.379  14.225
   13        0.420   6.521   7.387  14.328
   14        0.422   6.532   7.423  14.377
   15        0.419   6.521   7.476  14.416
   16        0.420   6.521   7.393  14.334
   17        0.422   6.533   7.445  14.400
   18        0.422   6.534   7.371  14.326
   19        0.392   6.458   7.377  14.227
   20        0.422   6.532   7.423  14.377
   21        0.422   6.533   7.445  14.400
   22        0.419   6.521   7.476  14.416
   23        0.390   6.463   7.457  14.310
   24        1.343   2.342   0.000   3.686
   25        1.328   2.384   0.000   3.713
   26        1.358   2.299   0.000   3.657
   27        1.328   2.379   0.000   3.707
   28        1.342   2.337   0.000   3.679
   29        1.328   2.384   0.000   3.712
   30        1.344   2.361   0.000   3.705
   31        1.358   2.299   0.000   3.657
   32        1.326   2.388   0.000   3.714
   33        1.327   2.388   0.000   3.715
   34        1.326   2.387   0.000   3.714
   35        1.328   2.386   0.000   3.714
   36        1.328   2.379   0.000   3.707
   37        1.343   2.342   0.000   3.686
   38        1.329   2.385   0.000   3.715
   39        1.326   2.387   0.000   3.714
   40        1.328   2.384   0.000   3.712
   41        1.327   2.388   0.000   3.715
   42        1.327   2.389   0.000   3.715
   43        1.342   2.337   0.000   3.679
   44        1.328   2.386   0.000   3.714
   45        1.326   2.388   0.000   3.714
   46        1.328   2.393   0.000   3.721
   47        1.327   2.389   0.000   3.715
   48        1.328   2.393   0.000   3.721
   49        1.327   2.388   0.000   3.715
   50        1.328   2.384   0.000   3.713
   51        1.327   2.388   0.000   3.715
   52        1.344   2.361   0.000   3.705
   53        1.329   2.385   0.000   3.715
   54        1.328   2.393   0.000   3.721
   55        1.328   2.393   0.000   3.721
--------------------------------------------------
tot         51.983 182.650 118.626 353.258
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.002   0.003   0.000   0.005
    2        0.002   0.003   0.000   0.005
    3        0.001   0.003   0.000   0.004
    4        0.002   0.004   0.000   0.006
    5        0.002   0.004   0.000   0.006
    6        0.001   0.003   0.000   0.004
    7        0.019   0.028   0.000   0.047
    8       -0.000   0.000   0.013   0.013
    9       -0.000   0.000   0.039   0.039
   10       -0.000   0.001   0.049   0.049
   11        0.001   0.001   0.264   0.266
   12        0.004   0.005   0.562   0.570
   13       -0.000   0.001   0.049   0.049
   14       -0.000  -0.000   0.022   0.021
   15       -0.000   0.000   0.062   0.062
   16       -0.000   0.000   0.039   0.039
   17       -0.000  -0.000   0.040   0.040
   18       -0.000   0.000   0.013   0.013
   19        0.004   0.007   0.560   0.571
   20       -0.000  -0.000   0.022   0.021
   21       -0.000  -0.000   0.040   0.040
   22       -0.000   0.000   0.062   0.062
   23        0.004   0.008   0.650   0.662
   24        0.006   0.007   0.000   0.014
   25        0.003  -0.002   0.000   0.000
   26        0.000  -0.005   0.000  -0.004
   27        0.003  -0.005   0.000  -0.002
   28        0.005   0.004   0.000   0.009
   29        0.003  -0.002   0.000   0.001
   30        0.007   0.023   0.000   0.030
   31        0.000  -0.005   0.000  -0.004
   32        0.003  -0.006   0.000  -0.003
   33        0.002  -0.006   0.000  -0.004
   34        0.002  -0.005   0.000  -0.003
   35        0.001  -0.000   0.000   0.001
   36        0.003  -0.005   0.000  -0.002
   37        0.006   0.007   0.000   0.014
   38        0.001  -0.001   0.000   0.000
   39        0.002  -0.005   0.000  -0.003
   40        0.003  -0.002   0.000   0.001
   41        0.001  -0.001   0.000   0.000
   42        0.003  -0.006   0.000  -0.003
   43        0.005   0.004   0.000   0.009
   44        0.001  -0.000   0.000   0.001
   45        0.003  -0.006   0.000  -0.003
   46        0.003  -0.003   0.000   0.001
   47        0.003  -0.006   0.000  -0.003
   48        0.003  -0.003   0.000  -0.000
   49        0.001  -0.001   0.000   0.000
   50        0.003  -0.002   0.000   0.000
   51        0.002  -0.006   0.000  -0.004
   52        0.007   0.023   0.000   0.030
   53        0.001  -0.001   0.000   0.000
   54        0.003  -0.003   0.000  -0.000
   55        0.003  -0.003   0.000   0.001
--------------------------------------------------
tot          0.130   0.047   2.486   2.663
 
    CHARGE:  cpu time    0.5059: real time    0.5093
    FORLOC:  cpu time    0.0125: real time    0.0126
    FORNL :  cpu time    2.0934: real time    2.1063
    STRESS:  cpu time    6.1507: real time    6.1869
    FORCOR:  cpu time    0.0873: real time    0.0877
    FORHAR:  cpu time    0.0208: real time    0.0209
    MIXING:  cpu time    0.0042: real time    0.0042
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1269.90712  1269.90712  1269.90712
  Ewald   -9890.48698 -9890.48698 -9890.48698   319.48588  -319.48588   319.48588
  Hartree  7587.38759  7587.38759  7587.38759   209.08848  -209.08848   209.08848
  E(xc)   -2320.45596 -2320.45596 -2320.45596     0.18774    -0.18774     0.18774
  Local   -5076.66087 -5076.66087 -5076.66087  -522.33059   522.33059  -522.33059
  n-local  1920.75192  1925.69499  1930.51826     0.71702    -0.25682     0.37956
  augment  1768.72586  1768.72586  1768.72586    -1.71577     1.71577    -1.71577
  Kinetic  4723.74999  4739.52680  4744.27141    -6.51146     7.80740    -7.35018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07878    -0.07878    -0.07878    -2.05614     2.05614    -2.05614
  in kB      -0.14255    -0.14255    -0.14255    -3.72032     3.72032    -3.72032
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      885.49
      direct lattice vectors                 reciprocal lattice vectors
     9.602725095  0.000000000  0.000000000     0.104137106  0.000000000  0.000000000
     0.000000000  9.602725095  0.000000000     0.000000000  0.104137106  0.000000000
     0.000000000  0.000000000  9.602725095     0.000000000  0.000000000  0.104137106

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.170E+01 -.116E+01 -.116E+01   0.192E+01 0.134E+01 0.134E+01   -.178E+00 -.171E+00 -.171E+00   0.137E-04 0.393E-05 0.393E-05
   0.170E+01 0.116E+01 0.116E+01   -.192E+01 -.134E+01 -.134E+01   0.178E+00 0.171E+00 0.171E+00   -.137E-04 -.393E-05 -.393E-05
   0.116E+01 -.116E+01 0.170E+01   -.134E+01 0.134E+01 -.192E+01   0.171E+00 -.171E+00 0.178E+00   -.393E-05 0.393E-05 -.137E-04
   0.116E+01 0.170E+01 -.116E+01   -.134E+01 -.192E+01 0.134E+01   0.171E+00 0.178E+00 -.171E+00   -.393E-05 -.137E-04 0.393E-05
   -.116E+01 -.170E+01 0.116E+01   0.134E+01 0.192E+01 -.134E+01   -.171E+00 -.178E+00 0.171E+00   0.393E-05 0.137E-04 -.393E-05
   -.116E+01 0.116E+01 -.170E+01   0.134E+01 -.134E+01 0.192E+01   -.171E+00 0.171E+00 -.178E+00   0.393E-05 -.393E-05 0.137E-04
   -.132E-12 0.805E-12 -.104E-11   0.921E-14 -.206E-13 0.533E-14   -.112E-25 -.314E-26 0.573E-26   -.703E-13 -.861E-13 -.131E-12
   0.784E-07 0.266E+02 -.266E+02   0.191E-13 -.253E+02 0.253E+02   -.860E-19 -.131E+01 0.131E+01   0.470E-12 0.588E-04 -.588E-04
   -.351E+02 -.183E+02 0.351E+02   0.353E+02 0.157E+02 -.353E+02   -.236E+00 0.267E+01 0.236E+00   0.369E-03 0.232E-03 -.369E-03
   0.351E+02 -.351E+02 0.183E+02   -.353E+02 0.353E+02 -.157E+02   0.236E+00 -.236E+00 -.267E+01   -.369E-03 0.369E-03 -.232E-03
   -.104E-10 0.414E-10 0.667E-11   -.775E-13 -.444E-15 -.178E-13   0.305E-24 0.108E-23 0.132E-23   -.467E-12 0.505E-12 0.339E-12
   0.317E-11 -.557E-12 0.194E-10   -.790E-13 -.513E-13 0.391E-13   -.742E-24 0.533E-24 -.256E-24   0.671E-12 -.601E-12 0.759E-12
   -.351E+02 0.351E+02 -.183E+02   0.353E+02 -.353E+02 0.157E+02   -.236E+00 0.236E+00 0.267E+01   0.369E-03 -.369E-03 0.232E-03
   -.266E+02 0.446E-07 -.266E+02   0.253E+02 -.351E-13 0.253E+02   0.131E+01 0.125E-18 0.131E+01   -.588E-04 -.798E-12 -.588E-04
   0.183E+02 0.351E+02 0.351E+02   -.157E+02 -.353E+02 -.353E+02   -.267E+01 0.236E+00 0.236E+00   -.232E-03 -.369E-03 -.369E-03
   0.351E+02 0.183E+02 -.351E+02   -.353E+02 -.157E+02 0.353E+02   0.236E+00 -.267E+01 -.236E+00   -.369E-03 -.232E-03 0.369E-03
   -.266E+02 -.266E+02 0.109E-04   0.253E+02 0.253E+02 -.142E-13   0.131E+01 0.131E+01 -.210E-18   -.588E-04 -.588E-04 -.496E-12
   -.784E-07 -.266E+02 0.266E+02   -.168E-12 0.253E+02 -.253E+02   -.226E-18 0.131E+01 -.131E+01   0.160E-12 -.588E-04 0.588E-04
   0.307E-11 0.308E-11 0.175E-10   -.124E-12 -.377E-14 -.906E-13   0.791E-24 -.159E-24 -.506E-24   0.364E-12 0.483E-12 -.864E-13
   0.266E+02 -.446E-07 0.266E+02   -.253E+02 -.231E-13 -.253E+02   -.131E+01 0.129E-18 -.131E+01   0.588E-04 -.360E-12 0.588E-04
   0.266E+02 0.266E+02 -.109E-04   -.253E+02 -.253E+02 0.497E-13   -.131E+01 -.131E+01 0.273E-19   0.588E-04 0.588E-04 -.354E-12
   -.183E+02 -.351E+02 -.351E+02   0.157E+02 0.353E+02 0.353E+02   0.267E+01 -.236E+00 -.236E+00   0.232E-03 0.369E-03 0.369E-03
   0.860E-11 0.303E-10 0.347E-10   -.586E-13 0.359E-12 0.142E-12   -.157E-24 -.372E-24 0.340E-24   0.579E-12 -.534E-12 -.709E-12
   -.211E+03 -.156E+03 0.211E+03   0.213E+03 0.157E+03 -.213E+03   -.210E+01 -.724E+00 0.210E+01   -.734E-04 0.189E-04 0.734E-04
   0.195E+03 -.195E+03 0.197E+03   -.195E+03 0.195E+03 -.197E+03   -.146E-01 0.146E-01 -.169E+00   -.436E-04 0.436E-04 -.165E-03
   0.219E+03 -.219E+03 -.219E+03   -.222E+03 0.222E+03 0.222E+03   0.331E+01 -.331E+01 -.331E+01   -.539E-04 0.539E-04 0.539E-04
   -.197E+03 -.195E+03 -.195E+03   0.197E+03 0.195E+03 0.195E+03   0.169E+00 0.146E-01 0.146E-01   0.165E-03 0.436E-04 0.436E-04
   -.211E+03 0.211E+03 -.156E+03   0.213E+03 -.213E+03 0.157E+03   -.210E+01 0.210E+01 -.724E+00   -.734E-04 0.734E-04 0.189E-04
   0.195E+03 0.197E+03 -.195E+03   -.195E+03 -.197E+03 0.195E+03   -.146E-01 -.169E+00 0.146E-01   -.436E-04 -.165E-03 0.436E-04
   0.156E+03 0.211E+03 0.211E+03   -.157E+03 -.213E+03 -.213E+03   0.724E+00 0.210E+01 0.210E+01   -.189E-04 0.734E-04 0.734E-04
   -.219E+03 0.219E+03 0.219E+03   0.222E+03 -.222E+03 -.222E+03   -.331E+01 0.331E+01 0.331E+01   0.539E-04 -.539E-04 -.539E-04
   -.185E+03 -.180E+03 0.192E+03   0.185E+03 0.180E+03 -.192E+03   -.475E-01 0.299E+00 -.351E+00   -.103E-03 -.530E-04 -.962E-05
   -.180E+03 -.192E+03 -.185E+03   0.180E+03 0.192E+03 0.185E+03   0.299E+00 0.351E+00 -.475E-01   -.530E-04 0.962E-05 -.103E-03
   -.185E+03 0.192E+03 -.180E+03   0.185E+03 -.192E+03 0.180E+03   -.475E-01 -.351E+00 0.299E+00   -.103E-03 -.962E-05 -.530E-04
   -.188E+03 0.185E+03 0.188E+03   0.188E+03 -.185E+03 -.188E+03   -.175E+00 -.666E+00 0.175E+00   -.217E-04 0.829E-04 0.217E-04
   0.197E+03 0.195E+03 0.195E+03   -.197E+03 -.195E+03 -.195E+03   -.169E+00 -.146E-01 -.146E-01   -.165E-03 -.436E-04 -.436E-04
   0.211E+03 0.156E+03 -.211E+03   -.213E+03 -.157E+03 0.213E+03   0.210E+01 0.724E+00 -.210E+01   0.734E-04 -.189E-04 -.734E-04
   0.185E+03 -.188E+03 -.188E+03   -.185E+03 0.188E+03 0.188E+03   -.666E+00 -.175E+00 -.175E+00   0.829E-04 -.217E-04 -.217E-04
   0.185E+03 -.192E+03 0.180E+03   -.185E+03 0.192E+03 -.180E+03   0.475E-01 0.351E+00 -.299E+00   0.103E-03 0.962E-05 0.530E-04
   -.195E+03 -.197E+03 0.195E+03   0.195E+03 0.197E+03 -.195E+03   0.146E-01 0.169E+00 -.146E-01   0.436E-04 0.165E-03 -.436E-04
   -.188E+03 0.188E+03 0.185E+03   0.188E+03 -.188E+03 -.185E+03   -.175E+00 0.175E+00 -.666E+00   -.217E-04 0.217E-04 0.829E-04
   0.180E+03 0.185E+03 0.192E+03   -.180E+03 -.185E+03 -.192E+03   -.299E+00 0.475E-01 -.351E+00   0.530E-04 0.103E-03 -.962E-05
   0.211E+03 -.211E+03 0.156E+03   -.213E+03 0.213E+03 -.157E+03   0.210E+01 -.210E+01 0.724E+00   0.734E-04 -.734E-04 -.189E-04
   0.188E+03 -.185E+03 -.188E+03   -.188E+03 0.185E+03 0.188E+03   0.175E+00 0.666E+00 -.175E+00   0.217E-04 -.829E-04 -.217E-04
   0.185E+03 0.180E+03 -.192E+03   -.185E+03 -.180E+03 0.192E+03   0.475E-01 -.299E+00 0.351E+00   0.103E-03 0.530E-04 0.962E-05
   -.192E+03 0.185E+03 -.180E+03   0.192E+03 -.185E+03 0.180E+03   0.351E+00 0.475E-01 0.299E+00   0.962E-05 0.103E-03 -.530E-04
   -.180E+03 -.185E+03 -.192E+03   0.180E+03 0.185E+03 0.192E+03   0.299E+00 -.475E-01 0.351E+00   -.530E-04 -.103E-03 0.962E-05
   -.192E+03 -.180E+03 0.185E+03   0.192E+03 0.180E+03 -.185E+03   0.351E+00 0.299E+00 0.475E-01   0.962E-05 -.530E-04 0.103E-03
   0.188E+03 -.188E+03 -.185E+03   -.188E+03 0.188E+03 0.185E+03   0.175E+00 -.175E+00 0.666E+00   0.217E-04 -.217E-04 -.829E-04
   -.195E+03 0.195E+03 -.197E+03   0.195E+03 -.195E+03 0.197E+03   0.146E-01 -.146E-01 0.169E+00   0.436E-04 -.436E-04 0.165E-03
   0.180E+03 0.192E+03 0.185E+03   -.180E+03 -.192E+03 -.185E+03   -.299E+00 -.351E+00 0.475E-01   0.530E-04 -.962E-05 0.103E-03
   -.156E+03 -.211E+03 -.211E+03   0.157E+03 0.213E+03 0.213E+03   -.724E+00 -.210E+01 -.210E+01   0.189E-04 -.734E-04 -.734E-04
   -.185E+03 0.188E+03 0.188E+03   0.185E+03 -.188E+03 -.188E+03   0.666E+00 0.175E+00 0.175E+00   -.829E-04 0.217E-04 0.217E-04
   0.192E+03 0.180E+03 -.185E+03   -.192E+03 -.180E+03 0.185E+03   -.351E+00 -.299E+00 -.475E-01   -.962E-05 0.530E-04 -.103E-03
   0.192E+03 -.185E+03 0.180E+03   -.192E+03 0.185E+03 -.180E+03   -.351E+00 -.475E-01 -.299E+00   -.962E-05 -.103E-03 0.530E-04
 -----------------------------------------------------------------------------------------------
   -.204E-10 -.192E-09 -.195E-09   0.171E-12 0.625E-12 0.682E-12   -.278E-15 0.132E-15 -.722E-15   0.292E-11 0.875E-12 0.313E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00947      0.00582      0.00582         0.043655      0.006727      0.006727
      2.39121      7.19622      7.19622        -0.043655     -0.006727     -0.006727
      4.79554      0.00582      4.79190        -0.006727      0.006727     -0.043655
      4.79554      4.79190      0.00582        -0.006727     -0.043655      0.006727
      7.20787      2.41015      7.19622         0.006727      0.043655     -0.006727
      7.20787      7.19622      2.41015         0.006727     -0.006727      0.043655
      1.20034      3.60102      3.60102        -0.000000     -0.000000      0.000000
      1.20034      1.19248      6.00956        -0.000000     -0.005391      0.005391
      8.38601      8.37761      6.01807        -0.030723      0.065762      0.030723
      3.61739      1.18397      8.42716         0.030723     -0.030723     -0.065762
      6.00170      8.40238      8.40238        -0.000000     -0.000000      0.000000
      1.20034      3.60102      8.40238        -0.000000     -0.000000      0.000000
      8.38601      6.01807      8.37761        -0.030723      0.030723      0.065762
      3.60888      3.60102      6.00956         0.005391     -0.000000      0.005391
      6.02647      6.01807      6.01807        -0.065762      0.030723      0.030723
      3.61739      8.42716      1.18397         0.030723     -0.065762     -0.030723
      3.60888      6.00956      3.60102         0.005391      0.005391      0.000000
      1.20034      6.00956      1.19248        -0.000000      0.005391     -0.005391
      1.20034      8.40238      3.60102        -0.000000     -0.000000      0.000000
      8.39453      3.60102      1.19248        -0.005391     -0.000000     -0.005391
      8.39453      1.19248      3.60102        -0.005391     -0.005391      0.000000
      5.97693      1.18397      1.18397         0.065762     -0.030723     -0.030723
      6.00170      3.60102      3.60102        -0.000000     -0.000000      0.000000
      1.03794      1.18217      3.76342        -0.024336     -0.011650      0.024336
      6.13404      8.27005      6.13754        -0.053915      0.053915     -0.017200
      3.75166      1.04970      1.04970        -0.013051      0.013051      0.013051
      8.26655      8.27005      8.27005         0.017200      0.053915      0.053915
      1.03794      3.76342      1.18217        -0.024336      0.024336     -0.011650
      6.13404      6.13754      8.27005        -0.053915     -0.017200      0.053915
      3.61920      3.76342      3.76342         0.011650      0.024336      0.024336
      8.25175      6.15234      6.15234         0.013051     -0.013051     -0.013051
      1.06140      5.86462      8.52406         0.000078     -0.019963     -0.014230
      3.46394      8.28071      3.46208        -0.019963      0.014230      0.000078
      1.06140      8.52406      5.86462         0.000078     -0.014230     -0.019963
      3.46935      6.12347      1.33201         0.017248      0.037617     -0.017248
      3.73686      8.53472      8.53472        -0.017200     -0.053915     -0.053915
      1.36274      6.01988      3.43862         0.024336      0.011650     -0.024336
      3.72279      5.87003      5.87003         0.037617      0.017248      0.017248
      1.33929      8.28071      1.33742        -0.000078      0.014230      0.019963
      5.86937      1.06451      8.53472         0.053915      0.017200     -0.053915
      3.46935      1.33201      6.12347         0.017248     -0.017248      0.037617
      8.53947      3.73997      8.52406         0.019963     -0.000078     -0.014230
      1.36274      3.43862      6.01988         0.024336     -0.024336      0.011650
      8.53405      1.07858      5.87003        -0.017248     -0.037617      0.017248
      1.33929      1.33742      8.28071        -0.000078      0.019963      0.014230
      5.88003      3.73997      5.86462         0.014230     -0.000078     -0.019963
      3.46394      3.46208      8.28071        -0.019963      0.000078      0.014230
      5.88003      5.86462      3.73997         0.014230     -0.019963     -0.000078
      8.53405      5.87003      1.07858        -0.017248      0.017248     -0.037617
      5.86937      8.53472      1.06451         0.053915     -0.053915      0.017200
      8.53947      8.52406      3.73997         0.019963     -0.014230     -0.000078
      8.38421      3.43862      3.43862        -0.011650     -0.024336     -0.024336
      8.28062      1.33201      1.33201        -0.037617     -0.017248     -0.017248
      6.12338      1.33742      3.46208        -0.014230      0.019963      0.000078
      6.12338      3.46208      1.33742        -0.014230      0.000078      0.019963
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.97980524 eV

  energy  without entropy=     -299.97980524  energy(sigma->0) =     -299.97980524
 
 d Force = 0.6041843E-01[ 0.888E-02, 0.112E+00]  d Energy = 0.3748147E-01 0.229E-01
 d Force = 0.3035991E+02[ 0.286E+02, 0.321E+02]  d Ewald  = 0.3035481E+02 0.510E-02


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


    POTLOK:  cpu time    0.1016: real time    0.1022


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.037481  1 .order   -0.060418   -0.111957   -0.008880
  (g-gl).g = 0.823E-01      g.g   = 0.896E-01  gl.gl    = 0.327E+00
 g(Force)  = 0.896E-01   g(Stress)= 0.000E+00 ortho     = 0.730E-02
 gamma     =   0.25139
 trial     =   1.22451
 opt step  =   1.33001  (harmonic =   1.33001) maximal distance =0.02941352
 next E    =  -300.003125   (d E  =  -0.06080)


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


    WAVPRE:  cpu time    0.0202: real time    0.0218
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.9030: real time    0.9083
     LOOP+:  cpu time  179.1085: real time  180.3078


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


    POTLOK:  cpu time    0.0913: real time    0.1031
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.9171: real time   10.9873
 BZINTS: Fermi energy:  6.932567;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327958
       DOS:  cpu time    0.0057: real time    0.0057
    CHARGE:  cpu time    0.5088: real time    0.5119
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   11.5380: real time   11.6232

 eigenvalue-minimisations  :  6960
 total energy-change (2. order) : 0.2993303E-02  (-0.8708850E-02)
 number of electron     452.9999747 magnetization       3.0674507
 augmentation part      132.0064839 magnetization       2.0345691

 Broyden mixing:
  rms(total) = 0.16419E-01    rms(broyden)= 0.16347E-01
  rms(prec ) = 0.17226E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.74847819
  -Hartree energ DENC   =    -22759.72286005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53475760
  PAW double counting   =     63223.72037724   -66067.99758504
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.76900366
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97681005 eV

  energy without entropy =     -299.97681005  energy(sigma->0) =     -299.97681005


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




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


    POTLOK:  cpu time    0.0916: real time    0.0970
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    9.8458: real time    9.9069
 BZINTS: Fermi energy:  6.931930;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327363
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5100: real time    0.5133
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   10.4672: real time   10.5371

 eigenvalue-minimisations  :  6144
 total energy-change (2. order) :-0.2249954E-02  (-0.2696960E-02)
 number of electron     452.9999747 magnetization       3.0710578
 augmentation part      132.0139597 magnetization       2.0375722

 Broyden mixing:
  rms(total) = 0.83337E-02    rms(broyden)= 0.83264E-02
  rms(prec ) = 0.99047E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7709
  0.7709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.74847819
  -Hartree energ DENC   =    -22759.54249757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53338301
  PAW double counting   =     63223.66789535   -66067.91347510
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.98186955
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97906000 eV

  energy without entropy =     -299.97906000  energy(sigma->0) =     -299.97906000


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




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


    POTLOK:  cpu time    0.0918: real time    0.0977
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.6079: real time   10.6751
 BZINTS: Fermi energy:  6.932548;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327100
       DOS:  cpu time    0.0041: real time    0.0041
    CHARGE:  cpu time    0.5103: real time    0.5137
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   11.2294: real time   11.3062

 eigenvalue-minimisations  :  6672
 total energy-change (2. order) : 0.4066534E-03  (-0.1223643E-03)
 number of electron     452.9999747 magnetization       3.0726055
 augmentation part      132.0012605 magnetization       2.0340837

 Broyden mixing:
  rms(total) = 0.14888E-01    rms(broyden)= 0.14881E-01
  rms(prec ) = 0.20763E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4748
  0.7877  0.1618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.74847819
  -Hartree energ DENC   =    -22759.85054696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54444204
  PAW double counting   =     63223.84231425   -66068.15193687
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.62042968
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97865335 eV

  energy without entropy =     -299.97865335  energy(sigma->0) =     -299.97865335


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




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


    POTLOK:  cpu time    0.0961: real time    0.0969
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.6635: real time   10.7284
 BZINTS: Fermi energy:  6.932564;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327249
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5095: real time    0.5125
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   11.2892: real time   11.3581

 eigenvalue-minimisations  :  6768
 total energy-change (2. order) :-0.2759912E-03  (-0.5268037E-04)
 number of electron     452.9999747 magnetization       3.0765236
 augmentation part      132.0046796 magnetization       2.0424336

 Broyden mixing:
  rms(total) = 0.53199E-02    rms(broyden)= 0.53107E-02
  rms(prec ) = 0.62408E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7057
  0.9818  0.9818  0.1535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.74847819
  -Hartree energ DENC   =    -22759.75786167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54234833
  PAW double counting   =     63223.68056562   -66067.97390272
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.72758277
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97892934 eV

  energy without entropy =     -299.97892934  energy(sigma->0) =     -299.97892934


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




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


    POTLOK:  cpu time    0.0938: real time    0.0963
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.0948: real time   10.1600
 BZINTS: Fermi energy:  6.931103;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.326458
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5418: real time    0.5452
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   10.7509: real time   10.8221

 eigenvalue-minimisations  :  6336
 total energy-change (2. order) : 0.4537427E-03  (-0.1119836E-04)
 number of electron     452.9999747 magnetization       3.0804710
 augmentation part      132.0194488 magnetization       2.0433792

 Broyden mixing:
  rms(total) = 0.61944E-02    rms(broyden)= 0.61929E-02
  rms(prec ) = 0.81368E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7059
  1.1962  1.1962  0.1491  0.2820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.74847819
  -Hartree energ DENC   =    -22759.37860927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53277898
  PAW double counting   =     63222.95936854   -66067.18329539
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.16622232
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97847559 eV

  energy without entropy =     -299.97847559  energy(sigma->0) =     -299.97847559


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




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


    POTLOK:  cpu time    0.1004: real time    0.1022
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.0098: real time   10.0752
 BZINTS: Fermi energy:  6.931951;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327258
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5095: real time    0.5128
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   10.6400: real time   10.7106

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) :-0.2817572E-03  (-0.1487703E-04)
 number of electron     452.9999747 magnetization       3.0829588
 augmentation part      132.0128206 magnetization       2.0473003

 Broyden mixing:
  rms(total) = 0.45161E-02    rms(broyden)= 0.45135E-02
  rms(prec ) = 0.61908E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7163
  1.3819  1.3819  0.4678  0.1500  0.1997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.74847819
  -Hartree energ DENC   =    -22759.57924719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53951023
  PAW double counting   =     63223.12258511   -66067.38056592
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.93854345
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97875735 eV

  energy without entropy =     -299.97875735  energy(sigma->0) =     -299.97875735


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




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


    POTLOK:  cpu time    0.0948: real time    0.0969
    SETDIJ:  cpu time    0.0132: real time    0.0132
     EDDAV:  cpu time    9.2447: real time    9.3039
 BZINTS: Fermi energy:  6.932304;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.326582
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5090: real time    0.5122
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    9.8692: real time    9.9337

 eigenvalue-minimisations  :  5664
 total energy-change (2. order) : 0.3276615E-03  (-0.6967589E-05)
 number of electron     452.9999747 magnetization       3.0876156
 augmentation part      132.0057742 magnetization       2.0508015

 Broyden mixing:
  rms(total) = 0.21799E-02    rms(broyden)= 0.21769E-02
  rms(prec ) = 0.27602E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7928
  2.2767  1.0480  0.7965  0.3180  0.1476  0.1703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.74847819
  -Hartree energ DENC   =    -22759.75930683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54511793
  PAW double counting   =     63223.49779685   -66067.78829286
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.73124864
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97842969 eV

  energy without entropy =     -299.97842969  energy(sigma->0) =     -299.97842969


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




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


    POTLOK:  cpu time    0.0953: real time    0.0965
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    6.4714: real time    6.5117
 BZINTS: Fermi energy:  6.932214;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.326687
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5081: real time    0.5111
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    7.0953: real time    7.1399

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.3036836E-04  (-0.1524141E-05)
 number of electron     452.9999747 magnetization       3.0887140
 augmentation part      132.0076160 magnetization       2.0512735

 Broyden mixing:
  rms(total) = 0.15127E-02    rms(broyden)= 0.15117E-02
  rms(prec ) = 0.21465E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7587
  2.4580  0.9122  0.9122  0.4023  0.3087  0.1483  0.1692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.74847819
  -Hartree energ DENC   =    -22759.70656903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54434165
  PAW double counting   =     63223.90363414   -66068.18660821
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.79076248
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97846006 eV

  energy without entropy =     -299.97846006  energy(sigma->0) =     -299.97846006


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




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


    POTLOK:  cpu time    0.0900: real time    0.0958
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    6.2749: real time    6.3156
 BZINTS: Fermi energy:  6.932065;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.326541
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5105: real time    0.5136
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    6.8960: real time    6.9456

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.1351265E-03  (-0.8149056E-06)
 number of electron     452.9999747 magnetization       3.0908984
 augmentation part      132.0083252 magnetization       2.0532806

 Broyden mixing:
  rms(total) = 0.80361E-03    rms(broyden)= 0.80281E-03
  rms(prec ) = 0.10240E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.6562  0.9996  0.9996  0.7336  0.3233  0.1479  0.1678  0.2030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.74847819
  -Hartree energ DENC   =    -22759.68844575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54397162
  PAW double counting   =     63223.96142585   -66068.24151595
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.81126457
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97832493 eV

  energy without entropy =     -299.97832493  energy(sigma->0) =     -299.97832493


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




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


    POTLOK:  cpu time    0.0927: real time    0.0970
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    6.2350: real time    6.2738
 BZINTS: Fermi energy:  6.932079;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.326517
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5101: real time    0.5130
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    6.8587: real time    6.9048

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.1057010E-04  (-0.1513057E-06)
 number of electron     452.9999747 magnetization       3.0925306
 augmentation part      132.0083365 magnetization       2.0546701

 Broyden mixing:
  rms(total) = 0.39848E-03    rms(broyden)= 0.39828E-03
  rms(prec ) = 0.44474E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8717
  2.6721  1.3835  1.3835  0.9174  0.6449  0.3227  0.1480  0.1690  0.2040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.74847819
  -Hartree energ DENC   =    -22759.68950389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54425738
  PAW double counting   =     63224.09913634   -66068.38071925
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.80898881
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97831436 eV

  energy without entropy =     -299.97831436  energy(sigma->0) =     -299.97831436


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0907: real time    0.0966
    SETDIJ:  cpu time    0.0129: real time    0.0129
     EDDAV:  cpu time    6.2252: real time    6.2650
 BZINTS: Fermi energy:  6.932072;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.326496
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5092: real time    0.5123
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    6.8455: real time    6.8943

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.2131709E-04  (-0.5451225E-07)
 number of electron     452.9999747 magnetization       3.0937861
 augmentation part      132.0084371 magnetization       2.0557561

 Broyden mixing:
  rms(total) = 0.22827E-03    rms(broyden)= 0.22811E-03
  rms(prec ) = 0.25149E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9771
  3.1526  1.9595  1.3808  0.9051  0.9051  0.6250  0.3220  0.1480  0.2035  0.1689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.74847819
  -Hartree energ DENC   =    -22759.68884796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54434101
  PAW double counting   =     63224.19419326   -66068.47635753
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.80912568
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97829304 eV

  energy without entropy =     -299.97829304  energy(sigma->0) =     -299.97829304


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0902: real time    0.0968
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    6.0329: real time    6.0712
 BZINTS: Fermi energy:  6.932084;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.326479
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5108: real time    0.5138
    MIXING:  cpu time    0.0035: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    6.6549: real time    6.7029

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1687430E-04  (-0.2065011E-07)
 number of electron     452.9999747 magnetization       3.0941518
 augmentation part      132.0082689 magnetization       2.0559340

 Broyden mixing:
  rms(total) = 0.93449E-04    rms(broyden)= 0.93188E-04
  rms(prec ) = 0.10371E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0004
  3.3274  2.2074  1.1430  1.0597  1.0597  0.7361  0.6280  0.3220  0.1480  0.1689
  0.2035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.74847819
  -Hartree energ DENC   =    -22759.69344431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54454782
  PAW double counting   =     63224.29254837   -66068.57626946
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.80316245
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97827617 eV

  energy without entropy =     -299.97827617  energy(sigma->0) =     -299.97827617


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0912: real time    0.0960
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    5.8685: real time    5.9058
 BZINTS: Fermi energy:  6.932083;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.326476
       DOS:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    5.9778: real time    6.0200

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.4891219E-05  (-0.5746563E-08)
 number of electron     452.9999747 magnetization       3.0941518
 augmentation part      132.0082689 magnetization       2.0559340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.74847819
  -Hartree energ DENC   =    -22759.69298383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54453652
  PAW double counting   =     63224.34475321   -66068.62848917
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.80359188
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97827128 eV

  energy without entropy =     -299.97827128  energy(sigma->0) =     -299.97827128


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406  0.9804  0.9698
  (the norm of the test charge is              1.0000)
       1 -74.4722       2 -74.4722       3 -74.4722       4 -74.4722       5 -74.4722
       6 -74.4722       7 -74.0877       8 -66.6259       9 -66.6068      10 -66.6068
      11 -66.7006      12 -66.3637      13 -66.6068      14 -66.6259      15 -66.6068
      16 -66.6068      17 -66.6259      18 -66.6259      19 -66.3637      20 -66.6259
      21 -66.6259      22 -66.6068      23 -66.3637      24 -85.2081      25 -85.6507
      26 -85.1382      27 -85.6507      28 -85.2081      29 -85.6507      30 -85.2081
      31 -85.1382      32 -85.4789      33 -85.4789      34 -85.4789      35 -85.5147
      36 -85.6507      37 -85.2081      38 -85.5147      39 -85.4789      40 -85.6507
      41 -85.5147      42 -85.4789      43 -85.2081      44 -85.5147      45 -85.4789
      46 -85.4789      47 -85.4789      48 -85.4789      49 -85.5147      50 -85.6507
      51 -85.4789      52 -85.2081      53 -85.5147      54 -85.4789      55 -85.4789
 
 
 
 E-fermi :   6.9321     XC(G=0): -10.6605     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.8961      1.00000
      2     -51.8961      1.00000
      3     -51.8603      1.00000
      4     -51.7852      1.00000
      5     -51.7852      1.00000
      6     -51.7851      1.00000
      7     -51.7746      1.00000
      8     -51.7746      1.00000
      9     -51.7746      1.00000
     10     -51.6832      1.00000
     11     -51.6820      1.00000
     12     -51.6820      1.00000
     13     -51.6802      1.00000
     14     -51.6802      1.00000
     15     -51.6792      1.00000
     16     -51.6792      1.00000
     17     -51.6791      1.00000
     18     -51.6790      1.00000
     19     -51.6790      1.00000
     20     -51.6788      1.00000
     21     -51.6779      1.00000
     22     -51.6777      1.00000
     23     -51.6771      1.00000
     24     -51.6745      1.00000
     25     -51.6745      1.00000
     26     -51.6744      1.00000
     27     -51.6744      1.00000
     28     -51.6719      1.00000
     29     -51.6713      1.00000
     30     -51.6713      1.00000
     31     -51.6706      1.00000
     32     -51.6706      1.00000
     33     -51.6704      1.00000
     34     -51.6586      1.00000
     35     -51.6583      1.00000
     36     -51.6583      1.00000
     37     -51.6580      1.00000
     38     -51.6580      1.00000
     39     -51.6578      1.00000
     40     -51.6337      1.00000
     41     -51.6337      1.00000
     42     -51.6330      1.00000
     43     -51.6330      1.00000
     44     -51.6330      1.00000
     45     -51.6330      1.00000
     46     -51.6163      1.00000
     47     -51.6163      1.00000
     48     -51.6162      1.00000
     49      -8.7704      1.00000
     50      -7.9749      1.00000
     51      -7.8820      1.00000
     52      -7.8798      1.00000
     53      -7.8798      1.00000
     54      -7.7802      1.00000
     55      -7.7802      1.00000
     56      -7.1739      1.00000
     57      -6.9125      1.00000
     58      -6.9052      1.00000
     59      -6.9052      1.00000
     60      -6.8990      1.00000
     61      -6.8990      1.00000
     62      -6.7720      1.00000
     63      -6.7720      1.00000
     64      -6.7162      1.00000
     65      -6.7071      1.00000
     66      -6.7071      1.00000
     67      -6.4890      1.00000
     68      -6.4890      1.00000
     69      -6.4874      1.00000
     70      -6.4603      1.00000
     71      -6.3617      1.00000
     72      -6.3617      1.00000
     73      -6.1801      1.00000
     74      -6.1688      1.00000
     75      -6.1393      1.00000
     76      -6.1393      1.00000
     77      -6.0435      1.00000
     78      -5.9278      1.00000
     79      -5.9278      1.00000
     80      -5.8138      1.00000
     81      -1.5798      1.00000
     82      -0.7259      1.00000
     83      -0.4466      1.00000
     84      -0.2459      1.00000
     85      -0.2459      1.00000
     86       0.0724      1.00000
     87       0.0724      1.00000
     88       0.0748      1.00000
     89       0.1314      1.00000
     90       0.1314      1.00000
     91       0.4387      1.00000
     92       0.4510      1.00000
     93       0.4510      1.00000
     94       0.6368      1.00000
     95       0.6368      1.00000
     96       0.8510      1.00000
     97       0.9378      1.00000
     98       0.9378      1.00000
     99       1.0555      1.00000
    100       1.0555      1.00000
    101       1.0615      1.00000
    102       1.1288      1.00000
    103       1.1288      1.00000
    104       1.1932      1.00000
    105       1.2615      1.00000
    106       1.6048      1.00000
    107       1.6048      1.00000
    108       1.7642      1.00000
    109       1.7642      1.00000
    110       1.8677      1.00000
    111       1.8757      1.00000
    112       1.8757      1.00000
    113       1.9215      1.00000
    114       1.9473      1.00000
    115       1.9473      1.00000
    116       1.9717      1.00000
    117       1.9732      1.00000
    118       1.9930      1.00000
    119       1.9930      1.00000
    120       2.0320      1.00000
    121       2.0607      1.00000
    122       2.0607      1.00000
    123       2.0811      1.00000
    124       2.1498      1.00000
    125       2.1498      1.00000
    126       2.1985      1.00000
    127       2.2019      1.00000
    128       2.2802      1.00000
    129       2.2802      1.00000
    130       2.3209      1.00000
    131       2.3209      1.00000
    132       2.4760      1.00000
    133       2.4760      1.00000
    134       2.5586      1.00000
    135       2.5586      1.00000
    136       2.8411      1.00000
    137       2.8475      1.00000
    138       2.8475      1.00000
    139       2.8593      1.00000
    140       2.8600      1.00000
    141       2.8600      1.00000
    142       2.9199      1.00000
    143       2.9495      1.00000
    144       3.0033      1.00000
    145       3.0033      1.00000
    146       3.0880      1.00000
    147       3.1075      1.00000
    148       3.1075      1.00000
    149       3.1153      1.00000
    150       3.1240      1.00000
    151       3.1240      1.00000
    152       3.1939      1.00000
    153       3.2441      1.00000
    154       3.2441      1.00000
    155       3.3527      1.00000
    156       3.3527      1.00000
    157       3.3720      1.00000
    158       3.6381      1.00000
    159       3.7461      1.00000
    160       3.9414      1.00000
    161       3.9414      1.00000
    162       4.1034      1.00000
    163       4.1034      1.00000
    164       4.1290      1.00000
    165       4.1579      1.00000
    166       4.1916      1.00000
    167       4.1916      1.00000
    168       4.4603      1.00000
    169       4.5545      1.00000
    170       4.5545      1.00000
    171       4.5862      1.00000
    172       4.5862      1.00000
    173       4.7319      1.00000
    174       4.7387      1.00000
    175       4.7831      1.00000
    176       4.7831      1.00000
    177       5.0293      1.00000
    178       5.0524      1.00000
    179       5.0524      1.00000
    180       5.1364      1.00000
    181       5.1364      1.00000
    182       5.2388      1.00000
    183       5.2388      1.00000
    184       5.2785      1.00000
    185       5.3716      1.00000
    186       5.5129      1.00000
    187       5.5129      1.00000
    188       5.5203      1.00000
    189       5.5535      1.00000
    190       5.5535      1.00000
    191       5.5570      1.00000
    192       5.5702      1.00000
    193       5.5702      1.00000
    194       5.5800      1.00000
    195       5.5999      1.00000
    196       5.6006      1.00000
    197       5.6006      1.00000
    198       5.6276      1.00000
    199       5.6276      1.00000
    200       5.6440      1.00000
    201       5.6922      1.00000
    202       5.6922      1.00000
    203       5.7135      1.00000
    204       5.7251      1.00000
    205       5.7251      1.00000
    206       5.7367      1.00000
    207       5.7712      1.00000
    208       5.7712      1.00000
    209       5.7815      1.00000
    210       5.8113      1.00000
    211       5.8479      1.00000
    212       5.8874      1.00000
    213       5.8874      1.00000
    214       5.9504      1.00000
    215       5.9504      1.00000
    216       5.9733      1.00000
    217       5.9733      1.00000
    218       6.0590      1.00000
    219       6.2279      1.00000
    220       6.2358      1.00000
    221       6.2358      1.00000
    222       6.2562      1.00000
    223       6.2625      1.00000
    224       6.2625      1.00000
    225       6.3806      1.00000
    226       6.4215      1.00000
    227       6.4215      1.14133
    228       6.4916      1.23844
    229       6.5742      1.37141
    230       6.5742      1.03724
    231       6.7302      0.54042
    232       6.7302      0.35867
    233       6.7354      0.29707
    234       6.9624      0.00000
    235       6.9776      0.00000
    236       6.9776      0.00000
    237       7.6081      0.00000
    238       7.6081      0.00000
    239       7.8829      0.00000
    240       7.9200      0.00000
    241       7.9200      0.00000
    242       7.9684      0.00000
    243       7.9684      0.00000
    244       8.0488      0.00000
    245       8.0563      0.00000
    246       8.0893      0.00000
    247       8.0893      0.00000
    248       8.1204      0.00000
    249       8.1556      0.00000
    250       8.2141      0.00000
    251       8.2141      0.00000
    252       8.3380      0.00000
    253       8.3380      0.00000
    254       8.4103      0.00000
    255       8.4103      0.00000
    256       8.4712      0.00000
    257       8.6578      0.00000
    258       9.0642      0.00000
    259       9.2698      0.00000
    260       9.2698      0.00000
    261       9.8024      0.00000
    262      10.7312      0.00000
    263      10.7312      0.00000
    264      10.9910      0.00000
    265      10.9910      0.00000
    266      11.0653      0.00000
    267      11.1800      0.00000
    268      11.1855      0.00000
    269      11.1855      0.00000
    270      11.4583      0.00000
    271      11.4583      0.00000
    272      11.4718      0.00000
    273      11.6167      0.00000
    274      11.6167      0.00000
    275      11.8235      0.00000
    276      11.9438      0.00000
    277      12.1502      0.00000
    278      12.1847      0.00000
    279      12.1847      0.00000
    280      12.2035      0.00000
    281      12.2035      0.00000
    282      12.3934      0.00000
    283      12.5412      0.00000
    284      12.5960      0.00000
    285      12.5960      0.00000
    286      12.6300      0.00000
    287      12.6677      0.00000
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    289      12.9480      0.00000
    290      12.9480      0.00000
    291      12.9497      0.00000
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    293      12.9994      0.00000
    294      13.0916      0.00000
    295      13.0916      0.00000
    296      13.1794      0.00000
    297      13.1794      0.00000
    298      13.2067      0.00000
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    300      13.3877      0.00000
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    305      13.6407      0.00000
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    315      14.8297      0.00000
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    322      14.9875      0.00000
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    324      15.2127      0.00000
    325      15.3319      0.00000
    326      15.3791      0.00000
    327      15.3875      0.00000
    328      15.3875      0.00000
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    330      15.4255      0.00000
    331      15.5532      0.00000
    332      15.5532      0.00000
    333      15.5876      0.00000
    334      15.6273      0.00000
    335      15.6280      0.00000
    336      15.6308      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.8961      1.00000
      2     -51.8961      1.00000
      3     -51.8603      1.00000
      4     -51.7852      1.00000
      5     -51.7851      1.00000
      6     -51.7851      1.00000
      7     -51.7746      1.00000
      8     -51.7746      1.00000
      9     -51.7746      1.00000
     10     -51.6829      1.00000
     11     -51.6822      1.00000
     12     -51.6819      1.00000
     13     -51.6806      1.00000
     14     -51.6802      1.00000
     15     -51.6799      1.00000
     16     -51.6795      1.00000
     17     -51.6792      1.00000
     18     -51.6790      1.00000
     19     -51.6782      1.00000
     20     -51.6781      1.00000
     21     -51.6781      1.00000
     22     -51.6775      1.00000
     23     -51.6774      1.00000
     24     -51.6747      1.00000
     25     -51.6747      1.00000
     26     -51.6742      1.00000
     27     -51.6742      1.00000
     28     -51.6718      1.00000
     29     -51.6714      1.00000
     30     -51.6713      1.00000
     31     -51.6707      1.00000
     32     -51.6706      1.00000
     33     -51.6704      1.00000
     34     -51.6586      1.00000
     35     -51.6584      1.00000
     36     -51.6583      1.00000
     37     -51.6580      1.00000
     38     -51.6579      1.00000
     39     -51.6577      1.00000
     40     -51.6337      1.00000
     41     -51.6337      1.00000
     42     -51.6330      1.00000
     43     -51.6330      1.00000
     44     -51.6330      1.00000
     45     -51.6330      1.00000
     46     -51.6163      1.00000
     47     -51.6163      1.00000
     48     -51.6162      1.00000
     49      -8.5615      1.00000
     50      -8.4765      1.00000
     51      -7.8836      1.00000
     52      -7.8550      1.00000
     53      -7.8401      1.00000
     54      -7.7434      1.00000
     55      -7.2993      1.00000
     56      -7.2798      1.00000
     57      -7.1345      1.00000
     58      -7.1307      1.00000
     59      -7.1169      1.00000
     60      -6.9173      1.00000
     61      -6.7336      1.00000
     62      -6.7306      1.00000
     63      -6.6876      1.00000
     64      -6.6155      1.00000
     65      -6.6031      1.00000
     66      -6.5992      1.00000
     67      -6.5886      1.00000
     68      -6.4546      1.00000
     69      -6.4212      1.00000
     70      -6.3964      1.00000
     71      -6.3206      1.00000
     72      -6.3024      1.00000
     73      -6.2848      1.00000
     74      -6.2421      1.00000
     75      -6.2039      1.00000
     76      -6.0884      1.00000
     77      -6.0257      1.00000
     78      -5.9625      1.00000
     79      -5.9384      1.00000
     80      -5.8708      1.00000
     81      -1.0669      1.00000
     82      -0.9631      1.00000
     83      -0.5515      1.00000
     84      -0.3410      1.00000
     85      -0.1221      1.00000
     86       0.0443      1.00000
     87       0.0502      1.00000
     88       0.1563      1.00000
     89       0.1950      1.00000
     90       0.2405      1.00000
     91       0.2644      1.00000
     92       0.3025      1.00000
     93       0.3915      1.00000
     94       0.4299      1.00000
     95       0.4378      1.00000
     96       0.6492      1.00000
     97       0.7231      1.00000
     98       0.9210      1.00000
     99       1.0846      1.00000
    100       1.0942      1.00000
    101       1.1046      1.00000
    102       1.1801      1.00000
    103       1.3430      1.00000
    104       1.3461      1.00000
    105       1.3522      1.00000
    106       1.4313      1.00000
    107       1.4548      1.00000
    108       1.4982      1.00000
    109       1.5491      1.00000
    110       1.5945      1.00000
    111       1.7144      1.00000
    112       1.7782      1.00000
    113       1.8272      1.00000
    114       1.8323      1.00000
    115       1.8344      1.00000
    116       1.8664      1.00000
    117       1.8808      1.00000
    118       1.8876      1.00000
    119       1.9405      1.00000
    120       2.0674      1.00000
    121       2.2746      1.00000
    122       2.3159      1.00000
    123       2.3176      1.00000
    124       2.3178      1.00000
    125       2.3235      1.00000
    126       2.4594      1.00000
    127       2.4618      1.00000
    128       2.4898      1.00000
    129       2.4997      1.00000
    130       2.5635      1.00000
    131       2.5639      1.00000
    132       2.5770      1.00000
    133       2.5797      1.00000
    134       2.6288      1.00000
    135       2.6355      1.00000
    136       2.7129      1.00000
    137       2.7593      1.00000
    138       2.7635      1.00000
    139       2.7919      1.00000
    140       2.8213      1.00000
    141       2.8646      1.00000
    142       2.9338      1.00000
    143       2.9579      1.00000
    144       3.0001      1.00000
    145       3.0234      1.00000
    146       3.0594      1.00000
    147       3.1010      1.00000
    148       3.1576      1.00000
    149       3.1909      1.00000
    150       3.2668      1.00000
    151       3.2851      1.00000
    152       3.3078      1.00000
    153       3.3134      1.00000
    154       3.3608      1.00000
    155       3.3985      1.00000
    156       3.4357      1.00000
    157       3.4586      1.00000
    158       3.6321      1.00000
    159       3.8412      1.00000
    160       3.8730      1.00000
    161       3.8997      1.00000
    162       3.9913      1.00000
    163       4.0469      1.00000
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    165       4.0889      1.00000
    166       4.1334      1.00000
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    169       4.2308      1.00000
    170       4.2456      1.00000
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    173       4.7667      1.00000
    174       4.8041      1.00000
    175       4.8319      1.00000
    176       4.8538      1.00000
    177       5.0532      1.00000
    178       5.0582      1.00000
    179       5.2362      1.00000
    180       5.2652      1.00000
    181       5.2807      1.00000
    182       5.3230      1.00000
    183       5.3247      1.00000
    184       5.3458      1.00000
    185       5.3758      1.00000
    186       5.4039      1.00000
    187       5.4579      1.00000
    188       5.4706      1.00000
    189       5.4917      1.00000
    190       5.4935      1.00000
    191       5.5154      1.00000
    192       5.5180      1.00000
    193       5.5230      1.00000
    194       5.5399      1.00000
    195       5.5538      1.00000
    196       5.5873      1.00000
    197       5.5885      1.00000
    198       5.5917      1.00000
    199       5.6061      1.00000
    200       5.6242      1.00000
    201       5.6347      1.00000
    202       5.6426      1.00000
    203       5.6532      1.00000
    204       5.6860      1.00000
    205       5.6924      1.00000
    206       5.7048      1.00000
    207       5.7055      1.00000
    208       5.7381      1.00000
    209       5.7771      1.00000
    210       5.7923      1.00000
    211       5.8264      1.00000
    212       5.8622      1.00000
    213       5.9030      1.00000
    214       5.9069      1.00000
    215       5.9473      1.00000
    216       5.9795      1.00000
    217       6.0910      1.00000
    218       6.1128      1.00000
    219       6.1207      1.00000
    220       6.1283      1.00000
    221       6.1994      1.00000
    222       6.2449      1.00000
    223       6.2978      1.00000
    224       6.3022      1.00000
    225       6.4092      1.00000
    226       6.6502      1.00000
    227       6.7611      1.11724
    228       6.7745      0.97942
    229       6.9988      0.13919
    230       7.0288      0.09526
    231       7.0699      0.02354
    232       7.1434      0.00572
    233       7.1830      0.00025
    234       7.1895      0.00000
    235       7.2942      0.00000
    236       7.3553      0.00000
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    238       7.4325      0.00000
    239       7.4559      0.00000
    240       7.4998      0.00000
    241       7.5982      0.00000
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    256       8.3547      0.00000
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    262      10.3067      0.00000
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    264      10.4598      0.00000
    265      10.5161      0.00000
    266      10.7379      0.00000
    267      11.0754      0.00000
    268      11.1546      0.00000
    269      11.1778      0.00000
    270      11.5014      0.00000
    271      11.5208      0.00000
    272      11.5576      0.00000
    273      11.5813      0.00000
    274      11.8079      0.00000
    275      11.8135      0.00000
    276      11.9708      0.00000
    277      12.0683      0.00000
    278      12.0956      0.00000
    279      12.1840      0.00000
    280      12.3418      0.00000
    281      12.3748      0.00000
    282      12.6373      0.00000
    283      12.6835      0.00000
    284      12.7114      0.00000
    285      12.7147      0.00000
    286      12.7628      0.00000
    287      12.7764      0.00000
    288      12.7959      0.00000
    289      12.8266      0.00000
    290      12.8782      0.00000
    291      12.8962      0.00000
    292      13.0363      0.00000
    293      13.0591      0.00000
    294      13.1820      0.00000
    295      13.1888      0.00000
    296      13.2603      0.00000
    297      13.3030      0.00000
    298      13.3251      0.00000
    299      13.3416      0.00000
    300      13.4273      0.00000
    301      13.4568      0.00000
    302      13.5440      0.00000
    303      13.6157      0.00000
    304      13.6630      0.00000
    305      13.6701      0.00000
    306      13.8019      0.00000
    307      13.8154      0.00000
    308      13.9265      0.00000
    309      13.9354      0.00000
    310      13.9591      0.00000
    311      14.0402      0.00000
    312      14.0405      0.00000
    313      14.1213      0.00000
    314      14.2366      0.00000
    315      14.2671      0.00000
    316      14.3314      0.00000
    317      14.3794      0.00000
    318      14.4016      0.00000
    319      14.5180      0.00000
    320      14.5550      0.00000
    321      14.7778      0.00000
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    323      14.8982      0.00000
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    327      15.0992      0.00000
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    329      15.1436      0.00000
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    331      15.2603      0.00000
    332      15.3089      0.00000
    333      15.3483      0.00000
    334      15.4633      0.00000
    335      15.4652      0.00000
    336      15.4764      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.8961      1.00000
      2     -51.8961      1.00000
      3     -51.8603      1.00000
      4     -51.7852      1.00000
      5     -51.7851      1.00000
      6     -51.7851      1.00000
      7     -51.7746      1.00000
      8     -51.7746      1.00000
      9     -51.7746      1.00000
     10     -51.6829      1.00000
     11     -51.6822      1.00000
     12     -51.6819      1.00000
     13     -51.6806      1.00000
     14     -51.6802      1.00000
     15     -51.6799      1.00000
     16     -51.6795      1.00000
     17     -51.6793      1.00000
     18     -51.6790      1.00000
     19     -51.6782      1.00000
     20     -51.6781      1.00000
     21     -51.6781      1.00000
     22     -51.6775      1.00000
     23     -51.6774      1.00000
     24     -51.6747      1.00000
     25     -51.6747      1.00000
     26     -51.6742      1.00000
     27     -51.6742      1.00000
     28     -51.6718      1.00000
     29     -51.6714      1.00000
     30     -51.6713      1.00000
     31     -51.6707      1.00000
     32     -51.6706      1.00000
     33     -51.6704      1.00000
     34     -51.6585      1.00000
     35     -51.6584      1.00000
     36     -51.6583      1.00000
     37     -51.6580      1.00000
     38     -51.6579      1.00000
     39     -51.6577      1.00000
     40     -51.6337      1.00000
     41     -51.6337      1.00000
     42     -51.6330      1.00000
     43     -51.6330      1.00000
     44     -51.6330      1.00000
     45     -51.6330      1.00000
     46     -51.6163      1.00000
     47     -51.6163      1.00000
     48     -51.6162      1.00000
     49      -8.4087      1.00000
     50      -8.2680      1.00000
     51      -8.2631      1.00000
     52      -8.2579      1.00000
     53      -7.5220      1.00000
     54      -7.5016      1.00000
     55      -7.4982      1.00000
     56      -7.4308      1.00000
     57      -7.1067      1.00000
     58      -7.0834      1.00000
     59      -7.0417      1.00000
     60      -6.9570      1.00000
     61      -6.6579      1.00000
     62      -6.6539      1.00000
     63      -6.6222      1.00000
     64      -6.6150      1.00000
     65      -6.5781      1.00000
     66      -6.5486      1.00000
     67      -6.4968      1.00000
     68      -6.4731      1.00000
     69      -6.4479      1.00000
     70      -6.4096      1.00000
     71      -6.3849      1.00000
     72      -6.3608      1.00000
     73      -6.3372      1.00000
     74      -6.2288      1.00000
     75      -6.2061      1.00000
     76      -6.0524      1.00000
     77      -6.0403      1.00000
     78      -6.0225      1.00000
     79      -5.9160      1.00000
     80      -5.9120      1.00000
     81      -0.8300      1.00000
     82      -0.7082      1.00000
     83      -0.6831      1.00000
     84      -0.4800      1.00000
     85      -0.2933      1.00000
     86      -0.2845      1.00000
     87      -0.2608      1.00000
     88       0.2385      1.00000
     89       0.2882      1.00000
     90       0.3424      1.00000
     91       0.3913      1.00000
     92       0.5381      1.00000
     93       0.5848      1.00000
     94       0.6951      1.00000
     95       0.7104      1.00000
     96       0.7283      1.00000
     97       0.8045      1.00000
     98       0.8406      1.00000
     99       0.9492      1.00000
    100       0.9556      1.00000
    101       1.0552      1.00000
    102       1.1122      1.00000
    103       1.1152      1.00000
    104       1.1839      1.00000
    105       1.2226      1.00000
    106       1.2274      1.00000
    107       1.2330      1.00000
    108       1.2683      1.00000
    109       1.3097      1.00000
    110       1.3586      1.00000
    111       1.5319      1.00000
    112       1.5799      1.00000
    113       1.8602      1.00000
    114       1.8977      1.00000
    115       1.9435      1.00000
    116       1.9615      1.00000
    117       2.0073      1.00000
    118       2.0620      1.00000
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    124       2.3925      1.00000
    125       2.4620      1.00000
    126       2.5459      1.00000
    127       2.5524      1.00000
    128       2.5913      1.00000
    129       2.6110      1.00000
    130       2.6409      1.00000
    131       2.6571      1.00000
    132       2.6647      1.00000
    133       2.6697      1.00000
    134       2.6758      1.00000
    135       2.6877      1.00000
    136       2.6894      1.00000
    137       2.7162      1.00000
    138       2.7623      1.00000
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    143       2.8512      1.00000
    144       2.9224      1.00000
    145       2.9528      1.00000
    146       2.9710      1.00000
    147       3.0230      1.00000
    148       3.0545      1.00000
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    150       3.1990      1.00000
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    155       3.4322      1.00000
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    160       3.9324      1.00000
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    162       3.9650      1.00000
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    168       4.1878      1.00000
    169       4.2034      1.00000
    170       4.3703      1.00000
    171       4.3775      1.00000
    172       4.3904      1.00000
    173       4.8497      1.00000
    174       4.8681      1.00000
    175       4.8777      1.00000
    176       4.9332      1.00000
    177       5.0938      1.00000
    178       5.1711      1.00000
    179       5.1744      1.00000
    180       5.1960      1.00000
    181       5.2151      1.00000
    182       5.2914      1.00000
    183       5.3056      1.00000
    184       5.3601      1.00000
    185       5.3964      1.00000
    186       5.4071      1.00000
    187       5.4214      1.00000
    188       5.4278      1.00000
    189       5.5013      1.00000
    190       5.5273      1.00000
    191       5.5423      1.00000
    192       5.5465      1.00000
    193       5.5497      1.00000
    194       5.5589      1.00000
    195       5.5606      1.00000
    196       5.5717      1.00000
    197       5.5789      1.00000
    198       5.5956      1.00000
    199       5.6024      1.00000
    200       5.6237      1.00000
    201       5.6290      1.00000
    202       5.6382      1.00000
    203       5.6444      1.00000
    204       5.6639      1.00000
    205       5.6768      1.00000
    206       5.7023      1.00000
    207       5.7075      1.00000
    208       5.7152      1.00000
    209       5.7825      1.00000
    210       5.7857      1.00000
    211       5.8136      1.00000
    212       5.8649      1.00000
    213       5.8673      1.00000
    214       5.8852      1.00000
    215       5.8972      1.00000
    216       5.9081      1.00000
    217       5.9186      1.00000
    218       5.9395      1.00000
    219       5.9658      1.00000
    220       6.0179      1.00000
    221       6.1686      1.00000
    222       6.1785      1.00000
    223       6.2695      1.00000
    224       6.2981      1.00000
    225       6.7263      1.00000
    226       6.8788      1.00000
    227       6.9584      0.66215
    228       7.0584      0.22288
    229       7.0714      0.03167
    230       7.1862     -0.01500
    231       7.2057     -0.02495
    232       7.2713     -0.01668
    233       7.3003     -0.01448
    234       7.3567      0.00000
    235       7.3735      0.00000
    236       7.4350      0.00000
    237       7.4845      0.00000
    238       7.5103      0.00000
    239       7.5105      0.00000
    240       7.5723      0.00000
    241       7.5802      0.00000
    242       7.6342      0.00000
    243       7.6612      0.00000
    244       7.6700      0.00000
    245       7.7033      0.00000
    246       7.7060      0.00000
    247       7.7254      0.00000
    248       7.7764      0.00000
    249       7.8354      0.00000
    250       7.8461      0.00000
    251       7.8757      0.00000
    252       7.9038      0.00000
    253       7.9979      0.00000
    254       8.1003      0.00000
    255       8.1661      0.00000
    256       8.2155      0.00000
    257       9.8777      0.00000
    258       9.8819      0.00000
    259      10.0138      0.00000
    260      10.0334      0.00000
    261      10.2934      0.00000
    262      10.3568      0.00000
    263      10.4353      0.00000
    264      10.5206      0.00000
    265      10.6514      0.00000
    266      10.6671      0.00000
    267      10.6866      0.00000
    268      10.8358      0.00000
    269      10.9184      0.00000
    270      10.9188      0.00000
    271      11.0616      0.00000
    272      11.1289      0.00000
    273      11.3591      0.00000
    274      11.6958      0.00000
    275      11.7252      0.00000
    276      11.8981      0.00000
    277      11.9132      0.00000
    278      11.9826      0.00000
    279      12.1849      0.00000
    280      12.1916      0.00000
    281      12.2374      0.00000
    282      12.4883      0.00000
    283      12.5384      0.00000
    284      12.5558      0.00000
    285      12.6408      0.00000
    286      12.7575      0.00000
    287      12.8090      0.00000
    288      12.8172      0.00000
    289      12.9180      0.00000
    290      12.9200      0.00000
    291      13.0239      0.00000
    292      13.0593      0.00000
    293      13.1634      0.00000
    294      13.3023      0.00000
    295      13.3052      0.00000
    296      13.3355      0.00000
    297      13.3596      0.00000
    298      13.3742      0.00000
    299      13.3965      0.00000
    300      13.4428      0.00000
    301      13.4634      0.00000
    302      13.4717      0.00000
    303      13.4996      0.00000
    304      13.5116      0.00000
    305      13.6736      0.00000
    306      13.7387      0.00000
    307      13.7421      0.00000
    308      13.7730      0.00000
    309      13.7767      0.00000
    310      13.9603      0.00000
    311      13.9641      0.00000
    312      14.1290      0.00000
    313      14.2162      0.00000
    314      14.2990      0.00000
    315      14.3505      0.00000
    316      14.5645      0.00000
    317      14.5669      0.00000
    318      14.6468      0.00000
    319      14.7098      0.00000
    320      14.7870      0.00000
    321      14.8833      0.00000
    322      14.9689      0.00000
    323      15.0933      0.00000
    324      15.1274      0.00000
    325      15.1292      0.00000
    326      15.1606      0.00000
    327      15.2895      0.00000
    328      15.3399      0.00000
    329      15.3708      0.00000
    330      15.4146      0.00000
    331      15.4258      0.00000
    332      15.5519      0.00000
    333      15.5582      0.00000
    334      15.6443      0.00000
    335      15.6488      0.00000
    336      15.7594      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.8961      1.00000
      2     -51.8961      1.00000
      3     -51.8603      1.00000
      4     -51.7852      1.00000
      5     -51.7851      1.00000
      6     -51.7851      1.00000
      7     -51.7746      1.00000
      8     -51.7746      1.00000
      9     -51.7746      1.00000
     10     -51.6832      1.00000
     11     -51.6820      1.00000
     12     -51.6820      1.00000
     13     -51.6802      1.00000
     14     -51.6802      1.00000
     15     -51.6792      1.00000
     16     -51.6792      1.00000
     17     -51.6791      1.00000
     18     -51.6790      1.00000
     19     -51.6790      1.00000
     20     -51.6788      1.00000
     21     -51.6779      1.00000
     22     -51.6777      1.00000
     23     -51.6771      1.00000
     24     -51.6745      1.00000
     25     -51.6745      1.00000
     26     -51.6744      1.00000
     27     -51.6744      1.00000
     28     -51.6719      1.00000
     29     -51.6713      1.00000
     30     -51.6713      1.00000
     31     -51.6706      1.00000
     32     -51.6706      1.00000
     33     -51.6704      1.00000
     34     -51.6585      1.00000
     35     -51.6584      1.00000
     36     -51.6584      1.00000
     37     -51.6579      1.00000
     38     -51.6579      1.00000
     39     -51.6577      1.00000
     40     -51.6337      1.00000
     41     -51.6337      1.00000
     42     -51.6330      1.00000
     43     -51.6330      1.00000
     44     -51.6330      1.00000
     45     -51.6330      1.00000
     46     -51.6164      1.00000
     47     -51.6162      1.00000
     48     -51.6162      1.00000
     49      -8.3172      1.00000
     50      -8.2870      1.00000
     51      -8.1712      1.00000
     52      -8.1712      1.00000
     53      -7.7683      1.00000
     54      -7.7683      1.00000
     55      -7.7001      1.00000
     56      -7.6013      1.00000
     57      -6.8411      1.00000
     58      -6.7839      1.00000
     59      -6.7744      1.00000
     60      -6.7744      1.00000
     61      -6.6467      1.00000
     62      -6.6467      1.00000
     63      -6.5772      1.00000
     64      -6.5772      1.00000
     65      -6.5660      1.00000
     66      -6.5660      1.00000
     67      -6.5084      1.00000
     68      -6.4730      1.00000
     69      -6.4613      1.00000
     70      -6.4613      1.00000
     71      -6.4127      1.00000
     72      -6.4127      1.00000
     73      -6.3750      1.00000
     74      -6.3018      1.00000
     75      -6.3018      1.00000
     76      -6.0798      1.00000
     77      -6.0406      1.00000
     78      -6.0406      1.00000
     79      -5.9562      1.00000
     80      -5.9420      1.00000
     81      -0.7658      1.00000
     82      -0.6160      1.00000
     83      -0.6160      1.00000
     84      -0.5271      1.00000
     85      -0.3836      1.00000
     86      -0.3836      1.00000
     87      -0.0751      1.00000
     88       0.2205      1.00000
     89       0.3673      1.00000
     90       0.3673      1.00000
     91       0.4843      1.00000
     92       0.4843      1.00000
     93       0.4986      1.00000
     94       0.5171      1.00000
     95       0.5171      1.00000
     96       0.5216      1.00000
     97       0.8236      1.00000
     98       0.9380      1.00000
     99       0.9380      1.00000
    100       0.9968      1.00000
    101       1.0638      1.00000
    102       1.0638      1.00000
    103       1.0967      1.00000
    104       1.0967      1.00000
    105       1.1576      1.00000
    106       1.1576      1.00000
    107       1.3538      1.00000
    108       1.4496      1.00000
    109       1.7159      1.00000
    110       1.7159      1.00000
    111       1.7706      1.00000
    112       1.7706      1.00000
    113       1.7842      1.00000
    114       1.7974      1.00000
    115       1.9237      1.00000
    116       1.9924      1.00000
    117       1.9924      1.00000
    118       2.0022      1.00000
    119       2.0022      1.00000
    120       2.0131      1.00000
    121       2.2799      1.00000
    122       2.3283      1.00000
    123       2.3283      1.00000
    124       2.3524      1.00000
    125       2.3524      1.00000
    126       2.4631      1.00000
    127       2.4631      1.00000
    128       2.4811      1.00000
    129       2.4974      1.00000
    130       2.5263      1.00000
    131       2.5263      1.00000
    132       2.5398      1.00000
    133       2.5398      1.00000
    134       2.5882      1.00000
    135       2.5882      1.00000
    136       2.6029      1.00000
    137       2.6092      1.00000
    138       2.7345      1.00000
    139       2.7615      1.00000
    140       2.7615      1.00000
    141       2.8270      1.00000
    142       2.8331      1.00000
    143       2.8331      1.00000
    144       2.8371      1.00000
    145       2.9342      1.00000
    146       2.9342      1.00000
    147       3.0025      1.00000
    148       3.0557      1.00000
    149       3.0557      1.00000
    150       3.1197      1.00000
    151       3.1368      1.00000
    152       3.1368      1.00000
    153       3.3515      1.00000
    154       3.3515      1.00000
    155       3.4002      1.00000
    156       3.6430      1.00000
    157       3.6955      1.00000
    158       3.7404      1.00000
    159       3.7404      1.00000
    160       3.8014      1.00000
    161       3.8014      1.00000
    162       4.0231      1.00000
    163       4.0231      1.00000
    164       4.2636      1.00000
    165       4.3914      1.00000
    166       4.4978      1.00000
    167       4.5814      1.00000
    168       4.5814      1.00000
    169       4.8328      1.00000
    170       4.8720      1.00000
    171       4.9081      1.00000
    172       4.9081      1.00000
    173       4.9467      1.00000
    174       4.9467      1.00000
    175       4.9789      1.00000
    176       4.9789      1.00000
    177       5.0669      1.00000
    178       5.0669      1.00000
    179       5.0938      1.00000
    180       5.1030      1.00000
    181       5.1821      1.00000
    182       5.1821      1.00000
    183       5.1912      1.00000
    184       5.1912      1.00000
    185       5.2597      1.00000
    186       5.3249      1.00000
    187       5.3249      1.00000
    188       5.3792      1.00000
    189       5.4480      1.00000
    190       5.4586      1.00000
    191       5.4586      1.00000
    192       5.5191      1.00000
    193       5.5241      1.00000
    194       5.5241      1.00000
    195       5.5608      1.00000
    196       5.5608      1.00000
    197       5.5618      1.00000
    198       5.5804      1.00000
    199       5.5912      1.00000
    200       5.5912      1.00000
    201       5.6135      1.00000
    202       5.6135      1.00000
    203       5.6442      1.00000
    204       5.6616      1.00000
    205       5.7286      1.00000
    206       5.7286      1.00000
    207       5.7606      1.00000
    208       5.7736      1.00000
    209       5.7736      1.00000
    210       5.8377      1.00000
    211       5.8443      1.00000
    212       5.8443      1.00000
    213       5.8972      1.00000
    214       5.8972      1.00000
    215       5.9030      1.00000
    216       5.9030      1.00000
    217       5.9160      1.00000
    218       5.9231      1.00000
    219       5.9231      1.00000
    220       5.9349      1.00000
    221       5.9547      1.00000
    222       6.0279      1.00000
    223       6.0279      1.00000
    224       6.0766      1.00000
    225       6.7251      1.00000
    226       6.7251      1.00000
    227       6.9968      0.41562
    228       6.9968      0.33862
    229       7.0223      0.10770
    230       7.1706     -0.00076
    231       7.2250     -0.03019
    232       7.3655     -0.03175
    233       7.3655     -0.02451
    234       7.3888      0.00000
    235       7.3888      0.00000
    236       7.4178      0.00000
    237       7.4178      0.00000
    238       7.5324      0.00000
    239       7.5389      0.00000
    240       7.5639      0.00000
    241       7.5639      0.00000
    242       7.7115      0.00000
    243       7.7115      0.00000
    244       7.7200      0.00000
    245       7.8130      0.00000
    246       7.8139      0.00000
    247       7.8139      0.00000
    248       8.0087      0.00000
    249       8.0593      0.00000
    250       8.0593      0.00000
    251       8.1019      0.00000
    252       8.1201      0.00000
    253       8.2325      0.00000
    254       8.2325      0.00000
    255       8.2772      0.00000
    256       8.2772      0.00000
    257       9.2004      0.00000
    258       9.5877      0.00000
    259       9.5877      0.00000
    260       9.8963      0.00000
    261      10.0388      0.00000
    262      10.1793      0.00000
    263      10.1793      0.00000
    264      10.2478      0.00000
    265      10.2798      0.00000
    266      10.2798      0.00000
    267      10.4492      0.00000
    268      10.8436      0.00000
    269      10.8436      0.00000
    270      10.8947      0.00000
    271      10.8947      0.00000
    272      11.1232      0.00000
    273      11.2754      0.00000
    274      11.2754      0.00000
    275      11.6270      0.00000
    276      11.6270      0.00000
    277      11.6666      0.00000
    278      11.7449      0.00000
    279      11.8218      0.00000
    280      11.9604      0.00000
    281      12.0554      0.00000
    282      12.0554      0.00000
    283      12.1104      0.00000
    284      12.1104      0.00000
    285      12.3684      0.00000
    286      12.4174      0.00000
    287      12.6417      0.00000
    288      12.6417      0.00000
    289      12.7938      0.00000
    290      12.7938      0.00000
    291      13.3555      0.00000
    292      13.3616      0.00000
    293      13.3616      0.00000
    294      13.3974      0.00000
    295      13.3974      0.00000
    296      13.4176      0.00000
    297      13.5233      0.00000
    298      13.5596      0.00000
    299      13.6109      0.00000
    300      13.7166      0.00000
    301      13.7166      0.00000
    302      13.7168      0.00000
    303      13.7168      0.00000
    304      13.8389      0.00000
    305      13.8389      0.00000
    306      14.0017      0.00000
    307      14.1148      0.00000
    308      14.5367      0.00000
    309      14.5367      0.00000
    310      14.6234      0.00000
    311      14.6607      0.00000
    312      14.6607      0.00000
    313      14.6624      0.00000
    314      14.6624      0.00000
    315      14.6949      0.00000
    316      14.6949      0.00000
    317      14.8447      0.00000
    318      14.8459      0.00000
    319      14.9592      0.00000
    320      14.9592      0.00000
    321      14.9707      0.00000
    322      15.1240      0.00000
    323      15.1919      0.00000
    324      15.1919      0.00000
    325      15.2918      0.00000
    326      15.2918      0.00000
    327      15.3016      0.00000
    328      15.5023      0.00000
    329      15.6061      0.00000
    330      15.6214      0.00000
    331      15.6214      0.00000
    332      15.6469      0.00000
    333      15.6469      0.00000
    334      15.9453      0.00000
    335      15.9630      0.00000
    336      15.9630      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6567      1.00000
      2     -51.6557      1.00000
      3     -51.6557      1.00000
      4     -51.6536      1.00000
      5     -51.6536      1.00000
      6     -51.6525      1.00000
      7     -51.6355      1.00000
      8     -51.6350      1.00000
      9     -51.6334      1.00000
     10     -51.6334      1.00000
     11     -51.6330      1.00000
     12     -51.6324      1.00000
     13     -51.6324      1.00000
     14     -51.6318      1.00000
     15     -51.6309      1.00000
     16     -51.6309      1.00000
     17     -51.6307      1.00000
     18     -51.6307      1.00000
     19     -51.6296      1.00000
     20     -51.6294      1.00000
     21     -51.6294      1.00000
     22     -51.6291      1.00000
     23     -51.6291      1.00000
     24     -51.6290      1.00000
     25     -51.6053      1.00000
     26     -51.6053      1.00000
     27     -51.6053      1.00000
     28     -51.6053      1.00000
     29     -51.6038      1.00000
     30     -51.6038      1.00000
     31     -51.5685      1.00000
     32     -51.5662      1.00000
     33     -51.5660      1.00000
     34     -51.5660      1.00000
     35     -51.5657      1.00000
     36     -51.5657      1.00000
     37     -51.5637      1.00000
     38     -51.5599      1.00000
     39     -51.5599      1.00000
     40     -51.1784      1.00000
     41     -51.1784      1.00000
     42     -51.1784      1.00000
     43     -51.1470      1.00000
     44     -51.1470      1.00000
     45     -51.1470      1.00000
     46     -50.7247      1.00000
     47     -50.7247      1.00000
     48     -50.7247      1.00000
     49      -8.7625      1.00000
     50      -7.9634      1.00000
     51      -7.8816      1.00000
     52      -7.8731      1.00000
     53      -7.8731      1.00000
     54      -7.7747      1.00000
     55      -7.7747      1.00000
     56      -7.1714      1.00000
     57      -6.8981      1.00000
     58      -6.8981      1.00000
     59      -6.8924      1.00000
     60      -6.8924      1.00000
     61      -6.8841      1.00000
     62      -6.7661      1.00000
     63      -6.7661      1.00000
     64      -6.7143      1.00000
     65      -6.7017      1.00000
     66      -6.7017      1.00000
     67      -6.4857      1.00000
     68      -6.4742      1.00000
     69      -6.4742      1.00000
     70      -6.4521      1.00000
     71      -6.3542      1.00000
     72      -6.3542      1.00000
     73      -6.1630      1.00000
     74      -6.1543      1.00000
     75      -6.1262      1.00000
     76      -6.1262      1.00000
     77      -6.0456      1.00000
     78      -5.8957      1.00000
     79      -5.8957      1.00000
     80      -5.8117      1.00000
     81      -1.5535      1.00000
     82      -0.7135      1.00000
     83      -0.4024      1.00000
     84      -0.2301      1.00000
     85      -0.2301      1.00000
     86       0.0879      1.00000
     87       0.0879      1.00000
     88       0.1218      1.00000
     89       0.1663      1.00000
     90       0.1663      1.00000
     91       0.4467      1.00000
     92       0.4707      1.00000
     93       0.4707      1.00000
     94       0.6546      1.00000
     95       0.6546      1.00000
     96       0.9025      1.00000
     97       0.9496      1.00000
     98       0.9496      1.00000
     99       1.0717      1.00000
    100       1.0820      1.00000
    101       1.0820      1.00000
    102       1.1371      1.00000
    103       1.1371      1.00000
    104       1.2113      1.00000
    105       1.2762      1.00000
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    227       6.6416      1.04929
    228       6.6788      0.73058
    229       6.7620      0.21330
    230       6.7620      0.19038
    231       6.8498      0.04636
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    266      11.2037      0.00000
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    268      11.2191      0.00000
    269      11.2191      0.00000
    270      11.5086      0.00000
    271      11.5719      0.00000
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    275      11.8868      0.00000
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    277      12.1736      0.00000
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    296      13.2205      0.00000
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    300      13.4101      0.00000
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    305      13.6857      0.00000
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    324      15.2413      0.00000
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    333      15.5959      0.00000
    334      15.6350      0.00000
    335      15.6350      0.00000
    336      15.6596      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6567      1.00000
      2     -51.6557      1.00000
      3     -51.6556      1.00000
      4     -51.6536      1.00000
      5     -51.6536      1.00000
      6     -51.6525      1.00000
      7     -51.6353      1.00000
      8     -51.6352      1.00000
      9     -51.6337      1.00000
     10     -51.6334      1.00000
     11     -51.6328      1.00000
     12     -51.6324      1.00000
     13     -51.6321      1.00000
     14     -51.6318      1.00000
     15     -51.6310      1.00000
     16     -51.6308      1.00000
     17     -51.6307      1.00000
     18     -51.6307      1.00000
     19     -51.6295      1.00000
     20     -51.6294      1.00000
     21     -51.6294      1.00000
     22     -51.6291      1.00000
     23     -51.6291      1.00000
     24     -51.6290      1.00000
     25     -51.6053      1.00000
     26     -51.6053      1.00000
     27     -51.6053      1.00000
     28     -51.6053      1.00000
     29     -51.6038      1.00000
     30     -51.6038      1.00000
     31     -51.5685      1.00000
     32     -51.5662      1.00000
     33     -51.5660      1.00000
     34     -51.5660      1.00000
     35     -51.5657      1.00000
     36     -51.5657      1.00000
     37     -51.5637      1.00000
     38     -51.5599      1.00000
     39     -51.5599      1.00000
     40     -51.1784      1.00000
     41     -51.1784      1.00000
     42     -51.1784      1.00000
     43     -51.1470      1.00000
     44     -51.1470      1.00000
     45     -51.1470      1.00000
     46     -50.7247      1.00000
     47     -50.7247      1.00000
     48     -50.7247      1.00000
     49      -8.5567      1.00000
     50      -8.4655      1.00000
     51      -7.8797      1.00000
     52      -7.8486      1.00000
     53      -7.8335      1.00000
     54      -7.7387      1.00000
     55      -7.2958      1.00000
     56      -7.2778      1.00000
     57      -7.1227      1.00000
     58      -7.1120      1.00000
     59      -7.1104      1.00000
     60      -6.9101      1.00000
     61      -6.7270      1.00000
     62      -6.7213      1.00000
     63      -6.6786      1.00000
     64      -6.6117      1.00000
     65      -6.5990      1.00000
     66      -6.5911      1.00000
     67      -6.5773      1.00000
     68      -6.4430      1.00000
     69      -6.4166      1.00000
     70      -6.3935      1.00000
     71      -6.3125      1.00000
     72      -6.2965      1.00000
     73      -6.2786      1.00000
     74      -6.2230      1.00000
     75      -6.1860      1.00000
     76      -6.0711      1.00000
     77      -6.0031      1.00000
     78      -5.9516      1.00000
     79      -5.9056      1.00000
     80      -5.8669      1.00000
     81      -1.0463      1.00000
     82      -0.9332      1.00000
     83      -0.5296      1.00000
     84      -0.3252      1.00000
     85      -0.0664      1.00000
     86       0.0670      1.00000
     87       0.0698      1.00000
     88       0.1712      1.00000
     89       0.2075      1.00000
     90       0.2552      1.00000
     91       0.2781      1.00000
     92       0.3193      1.00000
     93       0.4097      1.00000
     94       0.4533      1.00000
     95       0.4558      1.00000
     96       0.6731      1.00000
     97       0.7427      1.00000
     98       0.9353      1.00000
     99       1.1092      1.00000
    100       1.1208      1.00000
    101       1.1573      1.00000
    102       1.1880      1.00000
    103       1.3656      1.00000
    104       1.3790      1.00000
    105       1.3944      1.00000
    106       1.4465      1.00000
    107       1.4743      1.00000
    108       1.5124      1.00000
    109       1.5766      1.00000
    110       1.6155      1.00000
    111       1.7509      1.00000
    112       1.8025      1.00000
    113       1.8414      1.00000
    114       1.8675      1.00000
    115       1.8685      1.00000
    116       1.8969      1.00000
    117       1.9016      1.00000
    118       1.9057      1.00000
    119       1.9675      1.00000
    120       2.1095      1.00000
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    122       2.3342      1.00000
    123       2.3481      1.00000
    124       2.3614      1.00000
    125       2.3705      1.00000
    126       2.4928      1.00000
    127       2.5190      1.00000
    128       2.5429      1.00000
    129       2.5544      1.00000
    130       2.5968      1.00000
    131       2.6081      1.00000
    132       2.6328      1.00000
    133       2.6776      1.00000
    134       2.6870      1.00000
    135       2.6947      1.00000
    136       2.7430      1.00000
    137       2.7876      1.00000
    138       2.7954      1.00000
    139       2.8223      1.00000
    140       2.9682      1.00000
    141       2.9712      1.00000
    142       2.9788      1.00000
    143       3.0279      1.00000
    144       3.0643      1.00000
    145       3.0652      1.00000
    146       3.1243      1.00000
    147       3.1255      1.00000
    148       3.1944      1.00000
    149       3.2591      1.00000
    150       3.3016      1.00000
    151       3.3420      1.00000
    152       3.3466      1.00000
    153       3.3809      1.00000
    154       3.3956      1.00000
    155       3.4504      1.00000
    156       3.5066      1.00000
    157       3.6879      1.00000
    158       3.7044      1.00000
    159       3.8880      1.00000
    160       3.8895      1.00000
    161       3.9362      1.00000
    162       4.0126      1.00000
    163       4.0780      1.00000
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    165       4.1162      1.00000
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    169       4.2862      1.00000
    170       4.2903      1.00000
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    173       4.8067      1.00000
    174       4.8900      1.00000
    175       4.9220      1.00000
    176       4.9516      1.00000
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    179       5.3144      1.00000
    180       5.3329      1.00000
    181       5.3686      1.00000
    182       5.3917      1.00000
    183       5.4238      1.00000
    184       5.4254      1.00000
    185       5.4343      1.00000
    186       5.4972      1.00000
    187       5.5157      1.00000
    188       5.5269      1.00000
    189       5.5567      1.00000
    190       5.5724      1.00000
    191       5.5731      1.00000
    192       5.5809      1.00000
    193       5.6147      1.00000
    194       5.6172      1.00000
    195       5.6200      1.00000
    196       5.6320      1.00000
    197       5.6620      1.00000
    198       5.6943      1.00000
    199       5.7050      1.00000
    200       5.7064      1.00000
    201       5.7109      1.00000
    202       5.7631      1.00000
    203       5.7730      1.00000
    204       5.7740      1.00000
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    206       5.8162      1.00000
    207       5.8491      1.00000
    208       5.8569      1.00000
    209       5.9017      1.00000
    210       5.9493      1.00000
    211       5.9548      1.00000
    212       6.0189      1.00000
    213       6.0204      1.00000
    214       6.0879      1.00000
    215       6.1091      1.00000
    216       6.1126      1.00000
    217       6.1748      1.00000
    218       6.2052      1.00000
    219       6.2248      1.00000
    220       6.2808      1.00000
    221       6.2846      1.00000
    222       6.3642      1.00000
    223       6.3893      1.00000
    224       6.4785      1.00000
    225       6.8372      0.59577
    226       6.8734      0.44094
    227       6.9081      0.29678
    228       6.9793      0.11037
    229       7.1969     -0.00021
    230       7.2171     -0.00084
    231       7.2462     -0.00137
    232       7.3416     -0.00231
    233       7.3570     -0.00097
    234       7.3703      0.00000
    235       7.4771      0.00000
    236       7.4812      0.00000
    237       7.5171      0.00000
    238       7.5193      0.00000
    239       7.5950      0.00000
    240       7.6615      0.00000
    241       7.6818      0.00000
    242       7.7167      0.00000
    243       7.7399      0.00000
    244       7.7471      0.00000
    245       7.9630      0.00000
    246       7.9749      0.00000
    247       8.0241      0.00000
    248       8.0346      0.00000
    249       8.1148      0.00000
    250       8.2045      0.00000
    251       8.2077      0.00000
    252       8.2539      0.00000
    253       8.3157      0.00000
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    255       8.3566      0.00000
    256       8.3925      0.00000
    257       9.5953      0.00000
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    259      10.0206      0.00000
    260      10.0450      0.00000
    261      10.1705      0.00000
    262      10.3437      0.00000
    263      10.5019      0.00000
    264      10.5048      0.00000
    265      10.5490      0.00000
    266      10.7622      0.00000
    267      11.1234      0.00000
    268      11.1859      0.00000
    269      11.2972      0.00000
    270      11.5546      0.00000
    271      11.5583      0.00000
    272      11.6374      0.00000
    273      11.6462      0.00000
    274      11.8433      0.00000
    275      11.8618      0.00000
    276      12.0502      0.00000
    277      12.1174      0.00000
    278      12.1367      0.00000
    279      12.2152      0.00000
    280      12.3884      0.00000
    281      12.4248      0.00000
    282      12.6847      0.00000
    283      12.7101      0.00000
    284      12.7424      0.00000
    285      12.7779      0.00000
    286      12.7938      0.00000
    287      12.8205      0.00000
    288      12.8409      0.00000
    289      12.8480      0.00000
    290      12.9032      0.00000
    291      12.9229      0.00000
    292      13.0735      0.00000
    293      13.0852      0.00000
    294      13.2120      0.00000
    295      13.2184      0.00000
    296      13.3042      0.00000
    297      13.3409      0.00000
    298      13.3497      0.00000
    299      13.3604      0.00000
    300      13.4645      0.00000
    301      13.4799      0.00000
    302      13.5914      0.00000
    303      13.6472      0.00000
    304      13.6921      0.00000
    305      13.6996      0.00000
    306      13.8315      0.00000
    307      13.8458      0.00000
    308      13.9670      0.00000
    309      13.9675      0.00000
    310      13.9757      0.00000
    311      14.0709      0.00000
    312      14.0741      0.00000
    313      14.1486      0.00000
    314      14.2626      0.00000
    315      14.2890      0.00000
    316      14.3569      0.00000
    317      14.4094      0.00000
    318      14.4197      0.00000
    319      14.5432      0.00000
    320      14.6082      0.00000
    321      14.8009      0.00000
    322      14.8421      0.00000
    323      14.9208      0.00000
    324      14.9431      0.00000
    325      14.9680      0.00000
    326      14.9957      0.00000
    327      15.1211      0.00000
    328      15.1261      0.00000
    329      15.1733      0.00000
    330      15.2661      0.00000
    331      15.2860      0.00000
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    333      15.3703      0.00000
    334      15.4807      0.00000
    335      15.4885      0.00000
    336      15.4969      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6566      1.00000
      2     -51.6557      1.00000
      3     -51.6557      1.00000
      4     -51.6536      1.00000
      5     -51.6536      1.00000
      6     -51.6526      1.00000
      7     -51.6354      1.00000
      8     -51.6351      1.00000
      9     -51.6337      1.00000
     10     -51.6334      1.00000
     11     -51.6328      1.00000
     12     -51.6324      1.00000
     13     -51.6321      1.00000
     14     -51.6319      1.00000
     15     -51.6310      1.00000
     16     -51.6308      1.00000
     17     -51.6307      1.00000
     18     -51.6307      1.00000
     19     -51.6295      1.00000
     20     -51.6294      1.00000
     21     -51.6294      1.00000
     22     -51.6291      1.00000
     23     -51.6291      1.00000
     24     -51.6290      1.00000
     25     -51.6053      1.00000
     26     -51.6053      1.00000
     27     -51.6053      1.00000
     28     -51.6053      1.00000
     29     -51.6038      1.00000
     30     -51.6038      1.00000
     31     -51.5685      1.00000
     32     -51.5662      1.00000
     33     -51.5660      1.00000
     34     -51.5660      1.00000
     35     -51.5657      1.00000
     36     -51.5657      1.00000
     37     -51.5637      1.00000
     38     -51.5599      1.00000
     39     -51.5599      1.00000
     40     -51.1784      1.00000
     41     -51.1784      1.00000
     42     -51.1784      1.00000
     43     -51.1470      1.00000
     44     -51.1470      1.00000
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    320      14.9789      0.00000
    321      15.0112      0.00000
    322      15.1508      0.00000
    323      15.2505      0.00000
    324      15.2505      0.00000
    325      15.3103      0.00000
    326      15.3103      0.00000
    327      15.3107      0.00000
    328      15.5317      0.00000
    329      15.6196      0.00000
    330      15.6578      0.00000
    331      15.6578      0.00000
    332      15.6788      0.00000
    333      15.6788      0.00000
    334      15.9851      0.00000
    335      15.9875      0.00000
    336      15.9875      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.503  14.495  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 14.495  24.709  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.001  -0.001   5.731   0.000   0.000  16.469   0.000   0.000
 -0.001  -0.001   0.000   5.731   0.000   0.000  16.469   0.000
 -0.001  -0.001   0.000   0.000   5.731   0.000   0.000  16.469
 pseudopotential strength for first ion, spin component:           2
  8.502  14.493  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 14.493  24.707  -0.000  -0.000  -0.000  -0.001  -0.001  -0.002
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.001  -0.001   5.731   0.000   0.000  16.467   0.000   0.000
 -0.001  -0.001   0.000   5.731   0.000   0.000  16.467   0.000
 -0.001  -0.002   0.000   0.000   5.731   0.000   0.000  16.467
 total augmentation occupancy for first ion, spin component:           1
  3.664  -1.016   0.015   0.015   0.008  -0.002  -0.002  -0.001
 -1.016   0.337  -0.004  -0.004   0.001   0.001   0.001   0.000
  0.015  -0.004   1.210  -0.020  -0.020  -0.086   0.001   0.001
  0.015  -0.004  -0.020   1.210  -0.020   0.001  -0.086   0.001
  0.008   0.001  -0.020  -0.020   1.214   0.001   0.001  -0.086
 -0.002   0.001  -0.086   0.001   0.001   0.007  -0.000  -0.000
 -0.002   0.001   0.001  -0.086   0.001  -0.000   0.007  -0.000
 -0.001   0.000   0.001   0.001  -0.086  -0.000  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.021  -0.008  -0.003  -0.003   0.001   0.000   0.000  -0.000
 -0.008   0.004  -0.001  -0.001   0.001   0.000   0.000  -0.000
 -0.003  -0.001   0.009   0.002  -0.004  -0.000  -0.000   0.000
 -0.003  -0.001   0.002   0.009  -0.004  -0.000  -0.000   0.000
  0.001   0.001  -0.004  -0.004   0.012   0.000   0.000  -0.001
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.388   0.358   0.000   0.746
    2        0.388   0.358   0.000   0.746
    3        0.387   0.359   0.000   0.746
    4        0.387   0.359   0.000   0.747
    5        0.387   0.359   0.000   0.747
    6        0.387   0.359   0.000   0.746
    7        0.381   0.319   0.000   0.699
    8        0.422   6.533   7.372  14.328
    9        0.420   6.521   7.393  14.334
   10        0.420   6.521   7.386  14.326
   11        0.416   6.518   7.423  14.357
   12        0.392   6.453   7.378  14.223
   13        0.420   6.521   7.386  14.326
   14        0.422   6.532   7.422  14.376
   15        0.419   6.521   7.477  14.417
   16        0.420   6.521   7.393  14.334
   17        0.422   6.533   7.445  14.399
   18        0.422   6.533   7.372  14.328
   19        0.391   6.458   7.377  14.226
   20        0.422   6.532   7.422  14.376
   21        0.422   6.533   7.445  14.399
   22        0.419   6.521   7.477  14.417
   23        0.390   6.462   7.456  14.308
   24        1.343   2.343   0.000   3.686
   25        1.328   2.384   0.000   3.712
   26        1.358   2.299   0.000   3.657
   27        1.328   2.379   0.000   3.706
   28        1.342   2.337   0.000   3.680
   29        1.328   2.383   0.000   3.711
   30        1.344   2.362   0.000   3.705
   31        1.358   2.299   0.000   3.657
   32        1.326   2.388   0.000   3.714
   33        1.327   2.388   0.000   3.715
   34        1.326   2.388   0.000   3.714
   35        1.328   2.387   0.000   3.715
   36        1.328   2.379   0.000   3.706
   37        1.343   2.343   0.000   3.686
   38        1.329   2.385   0.000   3.715
   39        1.326   2.388   0.000   3.714
   40        1.328   2.383   0.000   3.711
   41        1.327   2.388   0.000   3.715
   42        1.327   2.389   0.000   3.715
   43        1.342   2.337   0.000   3.680
   44        1.328   2.387   0.000   3.715
   45        1.326   2.388   0.000   3.714
   46        1.328   2.393   0.000   3.722
   47        1.327   2.389   0.000   3.715
   48        1.328   2.393   0.000   3.721
   49        1.327   2.388   0.000   3.715
   50        1.328   2.384   0.000   3.712
   51        1.327   2.388   0.000   3.715
   52        1.344   2.362   0.000   3.705
   53        1.329   2.385   0.000   3.715
   54        1.328   2.393   0.000   3.721
   55        1.328   2.393   0.000   3.722
--------------------------------------------------
tot         51.980 182.653 118.624 353.257
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.002   0.003   0.000   0.005
    2        0.002   0.003   0.000   0.005
    3        0.001   0.003   0.000   0.004
    4        0.002   0.004   0.000   0.006
    5        0.002   0.004   0.000   0.006
    6        0.001   0.003   0.000   0.004
    7        0.019   0.028   0.000   0.047
    8       -0.000   0.000   0.014   0.014
    9       -0.000   0.000   0.039   0.039
   10       -0.000   0.001   0.048   0.048
   11        0.001   0.001   0.266   0.268
   12        0.004   0.005   0.569   0.578
   13       -0.000   0.001   0.048   0.048
   14       -0.000  -0.000   0.021   0.021
   15       -0.000   0.000   0.065   0.065
   16       -0.000   0.000   0.039   0.039
   17       -0.000  -0.000   0.040   0.039
   18       -0.000   0.000   0.014   0.014
   19        0.004   0.007   0.566   0.577
   20       -0.000  -0.000   0.021   0.021
   21       -0.000  -0.000   0.040   0.039
   22       -0.000   0.000   0.065   0.065
   23        0.004   0.008   0.659   0.671
   24        0.006   0.008   0.000   0.014
   25        0.003  -0.003   0.000   0.000
   26        0.000  -0.005   0.000  -0.004
   27        0.003  -0.006   0.000  -0.002
   28        0.005   0.004   0.000   0.009
   29        0.003  -0.002   0.000   0.001
   30        0.007   0.023   0.000   0.030
   31        0.000  -0.005   0.000  -0.004
   32        0.003  -0.006   0.000  -0.003
   33        0.002  -0.007   0.000  -0.004
   34        0.002  -0.005   0.000  -0.003
   35        0.001  -0.000   0.000   0.001
   36        0.003  -0.006   0.000  -0.002
   37        0.006   0.008   0.000   0.014
   38        0.001  -0.001   0.000   0.000
   39        0.002  -0.005   0.000  -0.003
   40        0.003  -0.002   0.000   0.001
   41        0.001  -0.001   0.000   0.000
   42        0.003  -0.006   0.000  -0.004
   43        0.005   0.004   0.000   0.009
   44        0.001  -0.000   0.000   0.001
   45        0.003  -0.006   0.000  -0.003
   46        0.003  -0.002   0.000   0.001
   47        0.003  -0.006   0.000  -0.004
   48        0.003  -0.003   0.000   0.000
   49        0.001  -0.001   0.000   0.000
   50        0.003  -0.003   0.000   0.000
   51        0.002  -0.007   0.000  -0.004
   52        0.007   0.023   0.000   0.030
   53        0.001  -0.001   0.000   0.000
   54        0.003  -0.003   0.000   0.000
   55        0.003  -0.002   0.000   0.001
--------------------------------------------------
tot          0.131   0.047   2.514   2.692
 
    CHARGE:  cpu time    0.5096: real time    0.5127
    FORLOC:  cpu time    0.0125: real time    0.0125
    FORNL :  cpu time    2.0914: real time    2.1043
    STRESS:  cpu time    6.1511: real time    6.1916
    FORCOR:  cpu time    0.0870: real time    0.0875
    FORHAR:  cpu time    0.0204: real time    0.0204
    MIXING:  cpu time    0.0036: real time    0.0036
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1269.90712  1269.90712  1269.90712
  Ewald   -9891.30397 -9891.30397 -9891.30397   322.10003  -322.10003   322.10003
  Hartree  7586.56407  7586.56407  7586.56407   210.83986  -210.83986   210.83986
  E(xc)   -2320.47242 -2320.47242 -2320.47242     0.18934    -0.18934     0.18934
  Local   -5075.01406 -5075.01406 -5075.01406  -526.62255   526.62255  -526.62255
  n-local  1920.73283  1925.72507  1930.56344     0.72450    -0.24754     0.39318
  augment  1768.73326  1768.73326  1768.73326    -1.74713     1.74713    -1.74713
  Kinetic  4723.92033  4739.50161  4744.24832    -6.58154     7.92000    -7.44439
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02213    -0.02213    -0.02213    -2.10069     2.10069    -2.10069
  in kB      -0.04004    -0.04004    -0.04004    -3.80093     3.80093    -3.80093
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      885.49
      direct lattice vectors                 reciprocal lattice vectors
     9.602725095  0.000000000  0.000000000     0.104137106  0.000000000  0.000000000
     0.000000000  9.602725095  0.000000000     0.000000000  0.104137106  0.000000000
     0.000000000  0.000000000  9.602725095     0.000000000  0.000000000  0.104137106

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.170E+01 -.112E+01 -.112E+01   0.192E+01 0.130E+01 0.130E+01   -.179E+00 -.174E+00 -.174E+00   -.997E-05 -.109E-04 -.109E-04
   0.170E+01 0.112E+01 0.112E+01   -.192E+01 -.130E+01 -.130E+01   0.179E+00 0.174E+00 0.174E+00   0.997E-05 0.109E-04 0.109E-04
   0.112E+01 -.112E+01 0.170E+01   -.130E+01 0.130E+01 -.192E+01   0.174E+00 -.174E+00 0.179E+00   0.109E-04 -.109E-04 0.997E-05
   0.112E+01 0.170E+01 -.112E+01   -.130E+01 -.192E+01 0.130E+01   0.174E+00 0.179E+00 -.174E+00   0.109E-04 0.997E-05 -.109E-04
   -.112E+01 -.170E+01 0.112E+01   0.130E+01 0.192E+01 -.130E+01   -.174E+00 -.179E+00 0.174E+00   -.109E-04 -.997E-05 0.109E-04
   -.112E+01 0.112E+01 -.170E+01   0.130E+01 -.130E+01 0.192E+01   -.174E+00 0.174E+00 -.179E+00   -.109E-04 0.109E-04 -.997E-05
   -.156E-12 0.817E-12 -.109E-11   -.104E-13 -.505E-14 -.133E-13   0.421E-25 -.149E-25 -.560E-25   0.503E-13 -.157E-12 -.256E-12
   0.829E-07 0.270E+02 -.270E+02   0.191E-12 -.257E+02 0.257E+02   0.709E-19 -.131E+01 0.131E+01   0.457E-12 -.997E-04 0.997E-04
   -.340E+02 -.171E+02 0.340E+02   0.342E+02 0.145E+02 -.342E+02   -.246E+00 0.267E+01 0.246E+00   -.360E-03 -.187E-03 0.360E-03
   0.340E+02 -.340E+02 0.171E+02   -.342E+02 0.342E+02 -.145E+02   0.246E+00 -.246E+00 -.267E+01   0.360E-03 -.360E-03 0.187E-03
   -.103E-10 0.414E-10 0.682E-11   0.422E-14 -.175E-12 -.142E-12   0.859E-25 0.161E-25 0.129E-24   0.885E-12 0.384E-13 0.263E-11
   0.321E-11 -.669E-12 0.196E-10   0.386E-13 0.262E-13 -.462E-13   -.121E-24 -.387E-24 0.389E-25   0.731E-13 -.114E-12 0.156E-11
   -.340E+02 0.340E+02 -.171E+02   0.342E+02 -.342E+02 0.145E+02   -.246E+00 0.246E+00 0.267E+01   -.360E-03 0.360E-03 -.187E-03
   -.270E+02 0.403E-07 -.270E+02   0.257E+02 0.273E-13 0.257E+02   0.131E+01 0.107E-18 0.131E+01   0.997E-04 0.557E-12 0.997E-04
   0.171E+02 0.340E+02 0.340E+02   -.145E+02 -.342E+02 -.342E+02   -.267E+01 0.246E+00 0.246E+00   0.187E-03 0.360E-03 0.360E-03
   0.340E+02 0.171E+02 -.340E+02   -.342E+02 -.145E+02 0.342E+02   0.246E+00 -.267E+01 -.246E+00   0.360E-03 0.187E-03 -.360E-03
   -.270E+02 -.270E+02 0.111E-04   0.257E+02 0.257E+02 0.107E-13   0.131E+01 0.131E+01 -.972E-19   0.997E-04 0.997E-04 -.176E-12
   -.829E-07 -.270E+02 0.270E+02   0.306E-13 0.257E+02 -.257E+02   -.837E-20 0.131E+01 -.131E+01   -.547E-12 0.997E-04 -.997E-04
   0.313E-11 0.322E-11 0.175E-10   -.224E-13 -.173E-13 -.373E-13   -.836E-25 0.107E-25 -.896E-25   -.229E-13 0.964E-12 -.149E-11
   0.270E+02 -.404E-07 0.270E+02   -.257E+02 0.355E-13 -.257E+02   -.131E+01 0.117E-18 -.131E+01   -.997E-04 -.156E-11 -.997E-04
   0.270E+02 0.270E+02 -.111E-04   -.257E+02 -.257E+02 -.426E-13   -.131E+01 -.131E+01 0.217E-18   -.997E-04 -.997E-04 -.347E-11
   -.171E+02 -.340E+02 -.340E+02   0.145E+02 0.342E+02 0.342E+02   0.267E+01 -.246E+00 -.246E+00   -.187E-03 -.360E-03 -.360E-03
   0.864E-11 0.301E-10 0.346E-10   -.167E-12 0.195E-13 0.114E-12   0.873E-26 -.620E-25 -.105E-25   -.464E-12 -.115E-11 -.142E-11
   -.211E+03 -.156E+03 0.211E+03   0.213E+03 0.157E+03 -.213E+03   -.210E+01 -.739E+00 0.210E+01   -.506E-04 -.617E-07 0.506E-04
   0.194E+03 -.194E+03 0.197E+03   -.195E+03 0.195E+03 -.197E+03   -.989E-02 0.989E-02 -.173E+00   0.573E-04 -.573E-04 -.962E-05
   0.218E+03 -.218E+03 -.218E+03   -.221E+03 0.221E+03 0.221E+03   0.332E+01 -.332E+01 -.332E+01   0.826E-04 -.826E-04 -.826E-04
   -.197E+03 -.194E+03 -.194E+03   0.197E+03 0.195E+03 0.195E+03   0.173E+00 0.989E-02 0.989E-02   0.962E-05 -.573E-04 -.573E-04
   -.211E+03 0.211E+03 -.156E+03   0.213E+03 -.213E+03 0.157E+03   -.210E+01 0.210E+01 -.739E+00   -.506E-04 0.506E-04 -.617E-07
   0.194E+03 0.197E+03 -.194E+03   -.195E+03 -.197E+03 0.195E+03   -.989E-02 -.173E+00 0.989E-02   0.573E-04 -.962E-05 -.573E-04
   0.156E+03 0.211E+03 0.211E+03   -.157E+03 -.213E+03 -.213E+03   0.739E+00 0.210E+01 0.210E+01   0.617E-07 0.506E-04 0.506E-04
   -.218E+03 0.218E+03 0.218E+03   0.221E+03 -.221E+03 -.221E+03   -.332E+01 0.332E+01 0.332E+01   -.826E-04 0.826E-04 0.826E-04
   -.185E+03 -.180E+03 0.192E+03   0.185E+03 0.180E+03 -.192E+03   -.472E-01 0.301E+00 -.349E+00   0.729E-04 0.135E-03 0.104E-03
   -.180E+03 -.192E+03 -.185E+03   0.180E+03 0.192E+03 0.185E+03   0.301E+00 0.349E+00 -.472E-01   0.135E-03 -.104E-03 0.729E-04
   -.185E+03 0.192E+03 -.180E+03   0.185E+03 -.192E+03 0.180E+03   -.472E-01 -.349E+00 0.301E+00   0.729E-04 0.104E-03 0.135E-03
   -.188E+03 0.185E+03 0.188E+03   0.188E+03 -.185E+03 -.188E+03   -.182E+00 -.667E+00 0.182E+00   -.458E-04 -.389E-04 0.458E-04
   0.197E+03 0.194E+03 0.194E+03   -.197E+03 -.195E+03 -.195E+03   -.173E+00 -.989E-02 -.989E-02   -.962E-05 0.573E-04 0.573E-04
   0.211E+03 0.156E+03 -.211E+03   -.213E+03 -.157E+03 0.213E+03   0.210E+01 0.739E+00 -.210E+01   0.506E-04 0.617E-07 -.506E-04
   0.185E+03 -.188E+03 -.188E+03   -.185E+03 0.188E+03 0.188E+03   -.667E+00 -.182E+00 -.182E+00   -.389E-04 -.458E-04 -.458E-04
   0.185E+03 -.192E+03 0.180E+03   -.185E+03 0.192E+03 -.180E+03   0.472E-01 0.349E+00 -.301E+00   -.729E-04 -.104E-03 -.135E-03
   -.194E+03 -.197E+03 0.194E+03   0.195E+03 0.197E+03 -.195E+03   0.989E-02 0.173E+00 -.989E-02   -.573E-04 0.962E-05 0.573E-04
   -.188E+03 0.188E+03 0.185E+03   0.188E+03 -.188E+03 -.185E+03   -.182E+00 0.182E+00 -.667E+00   -.458E-04 0.458E-04 -.389E-04
   0.180E+03 0.185E+03 0.192E+03   -.180E+03 -.185E+03 -.192E+03   -.301E+00 0.472E-01 -.349E+00   -.135E-03 -.729E-04 0.104E-03
   0.211E+03 -.211E+03 0.156E+03   -.213E+03 0.213E+03 -.157E+03   0.210E+01 -.210E+01 0.739E+00   0.506E-04 -.506E-04 0.617E-07
   0.188E+03 -.185E+03 -.188E+03   -.188E+03 0.185E+03 0.188E+03   0.182E+00 0.667E+00 -.182E+00   0.458E-04 0.389E-04 -.458E-04
   0.185E+03 0.180E+03 -.192E+03   -.185E+03 -.180E+03 0.192E+03   0.472E-01 -.301E+00 0.349E+00   -.729E-04 -.135E-03 -.104E-03
   -.192E+03 0.185E+03 -.180E+03   0.192E+03 -.185E+03 0.180E+03   0.349E+00 0.472E-01 0.301E+00   -.104E-03 -.729E-04 0.135E-03
   -.180E+03 -.185E+03 -.192E+03   0.180E+03 0.185E+03 0.192E+03   0.301E+00 -.472E-01 0.349E+00   0.135E-03 0.729E-04 -.104E-03
   -.192E+03 -.180E+03 0.185E+03   0.192E+03 0.180E+03 -.185E+03   0.349E+00 0.301E+00 0.472E-01   -.104E-03 0.135E-03 -.729E-04
   0.188E+03 -.188E+03 -.185E+03   -.188E+03 0.188E+03 0.185E+03   0.182E+00 -.182E+00 0.667E+00   0.458E-04 -.458E-04 0.389E-04
   -.194E+03 0.194E+03 -.197E+03   0.195E+03 -.195E+03 0.197E+03   0.989E-02 -.989E-02 0.173E+00   -.573E-04 0.573E-04 0.962E-05
   0.180E+03 0.192E+03 0.185E+03   -.180E+03 -.192E+03 -.185E+03   -.301E+00 -.349E+00 0.472E-01   -.135E-03 0.104E-03 -.729E-04
   -.156E+03 -.211E+03 -.211E+03   0.157E+03 0.213E+03 0.213E+03   -.739E+00 -.210E+01 -.210E+01   -.617E-07 -.506E-04 -.506E-04
   -.185E+03 0.188E+03 0.188E+03   0.185E+03 -.188E+03 -.188E+03   0.667E+00 0.182E+00 0.182E+00   0.389E-04 0.458E-04 0.458E-04
   0.192E+03 0.180E+03 -.185E+03   -.192E+03 -.180E+03 0.185E+03   -.349E+00 -.301E+00 -.472E-01   0.104E-03 -.135E-03 0.729E-04
   0.192E+03 -.185E+03 0.180E+03   -.192E+03 0.185E+03 -.180E+03   -.349E+00 -.472E-01 -.301E+00   0.104E-03 0.729E-04 -.135E-03
 -----------------------------------------------------------------------------------------------
   0.244E-10 0.598E-10 0.223E-09   -.483E-12 0.284E-12 0.853E-13   -.666E-15 -.217E-14 -.444E-15   0.200E-11 -.362E-12 0.259E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00986      0.00603      0.00603         0.041298      0.004270      0.004270
      2.39082      7.19601      7.19601        -0.041298     -0.004270     -0.004270
      4.79533      0.00603      4.79150        -0.004270      0.004270     -0.041298
      4.79533      4.79150      0.00603        -0.004270     -0.041298      0.004270
      7.20807      2.41054      7.19601         0.004270      0.041298     -0.004270
      7.20807      7.19601      2.41054         0.004270     -0.004270      0.041298
      1.20034      3.60102      3.60102        -0.000000     -0.000000     -0.000000
      1.20034      1.19228      6.00976         0.000000     -0.006357      0.006357
      8.38671      8.37854      6.01738        -0.050340      0.049231      0.050340
      3.61670      1.18466      8.42623         0.050340     -0.050340     -0.049231
      6.00170      8.40238      8.40238         0.000000     -0.000000     -0.000000
      1.20034      3.60102      8.40238         0.000000     -0.000000     -0.000000
      8.38671      6.01738      8.37854        -0.050340      0.050340      0.049231
      3.60908      3.60102      6.00976         0.006357     -0.000000      0.006357
      6.02554      6.01738      6.01738        -0.049231      0.050340      0.050340
      3.61670      8.42623      1.18466         0.050340     -0.049231     -0.050340
      3.60908      6.00976      3.60102         0.006357      0.006357     -0.000000
      1.20034      6.00976      1.19228        -0.000000      0.006357     -0.006357
      1.20034      8.40238      3.60102        -0.000000     -0.000000     -0.000000
      8.39432      3.60102      1.19228        -0.006357     -0.000000     -0.006357
      8.39432      1.19228      3.60102        -0.006357     -0.006357     -0.000000
      5.97786      1.18466      1.18466         0.049231     -0.050340     -0.050340
      6.00170      3.60102      3.60102        -0.000000     -0.000000     -0.000000
      1.03727      1.18450      3.76409        -0.020173     -0.036278      0.020173
      6.13353      8.27056      6.13798        -0.048078      0.048078     -0.025993
      3.75175      1.04961      1.04961        -0.011900      0.011900      0.011900
      8.26611      8.27056      8.27056         0.025993      0.048078      0.048078
      1.03727      3.76409      1.18450        -0.020173      0.020173     -0.036278
      6.13353      6.13798      8.27056        -0.048078     -0.025993      0.048078
      3.61686      3.76409      3.76409         0.036278      0.020173      0.020173
      8.25165      6.15244      6.15244         0.011900     -0.011900     -0.011900
      1.06108      5.86460      8.52360         0.004506     -0.023407     -0.008168
      3.46391      8.28117      3.46176        -0.023407      0.008168      0.004506
      1.06108      8.52360      5.86460         0.004506     -0.008168     -0.023407
      3.46977      6.12367      1.33160         0.010188      0.034909     -0.010188
      3.73730      8.53421      8.53421        -0.025993     -0.048078     -0.048078
      1.36341      6.01755      3.43795         0.020173      0.036278     -0.020173
      3.72299      5.87045      5.87045         0.034909      0.010188      0.010188
      1.33960      8.28117      1.33745        -0.004506      0.008168      0.023407
      5.86987      1.06406      8.53421         0.048078      0.025993     -0.048078
      3.46977      1.33160      6.12367         0.010188     -0.010188      0.034909
      8.53949      3.74028      8.52360         0.023407     -0.004506     -0.008168
      1.36341      3.43795      6.01755         0.020173     -0.020173      0.036278
      8.53364      1.07837      5.87045        -0.010188     -0.034909      0.010188
      1.33960      1.33745      8.28117        -0.004506      0.023407      0.008168
      5.88048      3.74028      5.86460         0.008168     -0.004506     -0.023407
      3.46391      3.46176      8.28117        -0.023407      0.004506      0.008168
      5.88048      5.86460      3.74028         0.008168     -0.023407     -0.004506
      8.53364      5.87045      1.07837        -0.010188      0.010188     -0.034909
      5.86987      8.53421      1.06406         0.048078     -0.048078      0.025993
      8.53949      8.52360      3.74028         0.023407     -0.008168     -0.004506
      8.38654      3.43795      3.43795        -0.036278     -0.020173     -0.020173
      8.28041      1.33160      1.33160        -0.034909     -0.010188     -0.010188
      6.12292      1.33745      3.46176        -0.008168      0.023407      0.004506
      6.12292      3.46176      1.33745        -0.008168      0.004506      0.023407
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.97827128 eV

  energy  without entropy=     -299.97827128  energy(sigma->0) =     -299.97827128
 
 d Force = 0.3709574E-03[-0.231E-04, 0.765E-03]  d Energy =-0.1533957E-02 0.190E-02
 d Force = 0.2451361E+01[ 0.244E+01, 0.246E+01]  d Ewald  = 0.2451347E+01 0.143E-04


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


    POTLOK:  cpu time    0.1038: real time    0.1044


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




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


    WAVPRE:  cpu time    0.0202: real time    0.0221
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.9026: real time    0.9081
     LOOP+:  cpu time  126.0887: real time  126.9422


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


    POTLOK:  cpu time    0.0933: real time    0.1054
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   11.8383: real time   11.9149
 BZINTS: Fermi energy:  6.931134;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.326263
       DOS:  cpu time    0.0057: real time    0.0057
    CHARGE:  cpu time    0.5056: real time    0.5089
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   12.4582: real time   12.5502

 eigenvalue-minimisations  :  7680
 total energy-change (2. order) : 0.2905353E-01  (-0.8203337E-01)
 number of electron     452.9999755 magnetization       3.0912398
 augmentation part      132.0022009 magnetization       2.0559852

 Broyden mixing:
  rms(total) = 0.50639E-01    rms(broyden)= 0.50311E-01
  rms(prec ) = 0.53250E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29676.37997796
  -Hartree energ DENC   =    -22757.12096286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53123441
  PAW double counting   =     63224.36017836   -66068.64394681
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.70172984
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94922264 eV

  energy without entropy =     -299.94922264  energy(sigma->0) =     -299.94922264


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




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


    POTLOK:  cpu time    0.0952: real time    0.0959
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    9.4184: real time    9.4793
 BZINTS: Fermi energy:  6.929405;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327301
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    0.5063: real time    0.5093
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time   10.0399: real time   10.1048

 eigenvalue-minimisations  :  5856
 total energy-change (2. order) :-0.3352056E-01  (-0.3405148E-01)
 number of electron     452.9999755 magnetization       3.0898136
 augmentation part      132.0284689 magnetization       2.0531842

 Broyden mixing:
  rms(total) = 0.29874E-01    rms(broyden)= 0.29849E-01
  rms(prec ) = 0.35036E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6926
  0.6926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29676.37997796
  -Hartree energ DENC   =    -22756.59499538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.51404481
  PAW double counting   =     63229.15167555   -66073.32490605
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.35456623
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98274321 eV

  energy without entropy =     -299.98274321  energy(sigma->0) =     -299.98274321


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




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


    POTLOK:  cpu time    0.0939: real time    0.0967
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   11.0339: real time   11.1041
 BZINTS: Fermi energy:  6.932756;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.324560
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5068: real time    0.5099
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   11.6544: real time   11.7306

 eigenvalue-minimisations  :  7056
 total energy-change (2. order) :-0.1948845E-02  (-0.1510828E-02)
 number of electron     452.9999755 magnetization       3.0890534
 augmentation part      131.9874320 magnetization       2.0550163

 Broyden mixing:
  rms(total) = 0.44760E-01    rms(broyden)= 0.44743E-01
  rms(prec ) = 0.61856E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4593
  0.7025  0.2161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29676.37997796
  -Hartree energ DENC   =    -22757.59590864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54471652
  PAW double counting   =     63227.58319006   -66071.95251604
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.19017805
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98469205 eV

  energy without entropy =     -299.98469205  energy(sigma->0) =     -299.98469205


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




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


    POTLOK:  cpu time    0.0929: real time    0.0964
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.1664: real time   10.2307
 BZINTS: Fermi energy:  6.931846;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327371
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5055: real time    0.5085
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   10.7848: real time   10.8557

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) : 0.1046216E-02  (-0.4947302E-03)
 number of electron     452.9999755 magnetization       3.0885167
 augmentation part      132.0003093 magnetization       2.0514957

 Broyden mixing:
  rms(total) = 0.19289E-01    rms(broyden)= 0.19265E-01
  rms(prec ) = 0.22357E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6187
  0.8438  0.8438  0.1685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29676.37997796
  -Hartree energ DENC   =    -22757.25822342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53497259
  PAW double counting   =     63226.43200987   -66070.74167521
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.57673377
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98364584 eV

  energy without entropy =     -299.98364584  energy(sigma->0) =     -299.98364584


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




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


    POTLOK:  cpu time    0.0947: real time    0.0962
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.3470: real time   10.4131
 BZINTS: Fermi energy:  6.928991;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.326570
       DOS:  cpu time    0.0045: real time    0.0046
    CHARGE:  cpu time    0.5130: real time    0.5163
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time   10.9749: real time   11.0460

 eigenvalue-minimisations  :  6480
 total energy-change (2. order) : 0.1481304E-03  (-0.1251892E-03)
 number of electron     452.9999755 magnetization       3.0863882
 augmentation part      132.0320781 magnetization       2.0546714

 Broyden mixing:
  rms(total) = 0.22588E-01    rms(broyden)= 0.22581E-01
  rms(prec ) = 0.30612E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6453
  1.0921  1.0921  0.1623  0.2347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29676.37997796
  -Hartree energ DENC   =    -22756.43750535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.51245197
  PAW double counting   =     63223.26720058   -66067.42631366
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.52533535
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98349771 eV

  energy without entropy =     -299.98349771  energy(sigma->0) =     -299.98349771


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




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


    POTLOK:  cpu time    0.0935: real time    0.0973
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.0813: real time   10.1517
 BZINTS: Fermi energy:  6.929272;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.325901
       DOS:  cpu time    0.0041: real time    0.0041
    CHARGE:  cpu time    0.5050: real time    0.5086
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time   10.6996: real time   10.7775

 eigenvalue-minimisations  :  6336
 total energy-change (2. order) : 0.4080816E-03  (-0.1435706E-03)
 number of electron     452.9999755 magnetization       3.0861396
 augmentation part      132.0280717 magnetization       2.0467439

 Broyden mixing:
  rms(total) = 0.14619E-01    rms(broyden)= 0.14609E-01
  rms(prec ) = 0.19163E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6680
  1.2847  1.2847  0.4244  0.1570  0.1893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29676.37997796
  -Hartree energ DENC   =    -22756.56970899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.51656984
  PAW double counting   =     63221.39367625   -66065.57220206
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.37742876
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98308963 eV

  energy without entropy =     -299.98308963  energy(sigma->0) =     -299.98308963


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




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


    POTLOK:  cpu time    0.0933: real time    0.0972
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.0623: real time   10.1281
 BZINTS: Fermi energy:  6.932126;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327939
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5059: real time    0.5090
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   10.6817: real time   10.7547

 eigenvalue-minimisations  :  6336
 total energy-change (2. order) :-0.1179330E-02  (-0.8193640E-04)
 number of electron     452.9999755 magnetization       3.0845749
 augmentation part      132.0045443 magnetization       2.0519779

 Broyden mixing:
  rms(total) = 0.10383E-01    rms(broyden)= 0.10377E-01
  rms(prec ) = 0.13942E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7258
  1.8553  1.2253  0.6964  0.2492  0.1756  0.1530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29676.37997796
  -Hartree energ DENC   =    -22757.21259393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53513185
  PAW double counting   =     63221.20398951   -66065.49476417
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.64203631
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98426896 eV

  energy without entropy =     -299.98426896  energy(sigma->0) =     -299.98426896


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




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


    POTLOK:  cpu time    0.0942: real time    0.0973
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    9.9306: real time    9.9929
 BZINTS: Fermi energy:  6.931934;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.326264
       DOS:  cpu time    0.0050: real time    0.0050
    CHARGE:  cpu time    0.5064: real time    0.5094
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   10.5521: real time   10.6206

 eigenvalue-minimisations  :  6192
 total energy-change (2. order) : 0.1113015E-02  (-0.5450527E-04)
 number of electron     452.9999755 magnetization       3.0834948
 augmentation part      131.9952645 magnetization       2.0477266

 Broyden mixing:
  rms(total) = 0.84525E-02    rms(broyden)= 0.84470E-02
  rms(prec ) = 0.11857E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7307
  2.3848  0.9976  0.8819  0.3234  0.2105  0.1682  0.1483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29676.37997796
  -Hartree energ DENC   =    -22757.42487306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54106054
  PAW double counting   =     63220.73279168   -66065.06240802
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.39573117
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98315594 eV

  energy without entropy =     -299.98315594  energy(sigma->0) =     -299.98315594


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




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


    POTLOK:  cpu time    0.0942: real time    0.0958
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    9.8844: real time    9.9463
 BZINTS: Fermi energy:  6.931234;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.326922
       DOS:  cpu time    0.0043: real time    0.0043
    CHARGE:  cpu time    0.5061: real time    0.5092
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   10.5052: real time   10.5720

 eigenvalue-minimisations  :  6192
 total energy-change (2. order) :-0.4674346E-03  (-0.1474192E-04)
 number of electron     452.9999755 magnetization       3.0829611
 augmentation part      132.0083290 magnetization       2.0480968

 Broyden mixing:
  rms(total) = 0.14701E-02    rms(broyden)= 0.14646E-02
  rms(prec ) = 0.15727E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7342
  2.4886  0.9234  0.8064  0.8064  0.3246  0.2072  0.1684  0.1484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29676.37997796
  -Hartree energ DENC   =    -22757.06787550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53105592
  PAW double counting   =     63219.58935086   -66063.85572299
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.80643576
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98362337 eV

  energy without entropy =     -299.98362337  energy(sigma->0) =     -299.98362337


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.0969
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    6.7955: real time    6.8403
 BZINTS: Fermi energy:  6.931173;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.326931
       DOS:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    6.9072: real time    6.9550

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) : 0.3105692E-05  (-0.9168186E-06)
 number of electron     452.9999755 magnetization       3.0829611
 augmentation part      132.0083290 magnetization       2.0480968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29676.37997796
  -Hartree energ DENC   =    -22757.05391402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53074537
  PAW double counting   =     63218.90316886   -66063.16321091
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.82641367
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98362027 eV

  energy without entropy =     -299.98362027  energy(sigma->0) =     -299.98362027


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406  0.9804  0.9698
  (the norm of the test charge is              1.0000)
       1 -74.4700       2 -74.4700       3 -74.4700       4 -74.4700       5 -74.4700
       6 -74.4700       7 -74.0937       8 -66.6272       9 -66.6045      10 -66.6045
      11 -66.6952      12 -66.3682      13 -66.6045      14 -66.6272      15 -66.6045
      16 -66.6045      17 -66.6272      18 -66.6272      19 -66.3682      20 -66.6272
      21 -66.6272      22 -66.6045      23 -66.3682      24 -85.2124      25 -85.6470
      26 -85.1242      27 -85.6470      28 -85.2124      29 -85.6470      30 -85.2124
      31 -85.1242      32 -85.4798      33 -85.4798      34 -85.4798      35 -85.5172
      36 -85.6470      37 -85.2124      38 -85.5172      39 -85.4798      40 -85.6470
      41 -85.5172      42 -85.4798      43 -85.2124      44 -85.5172      45 -85.4798
      46 -85.4798      47 -85.4798      48 -85.4798      49 -85.5172      50 -85.6470
      51 -85.4798      52 -85.2124      53 -85.5172      54 -85.4798      55 -85.4798
 
 
 
 E-fermi :   6.9312     XC(G=0): -10.6605     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.8924      1.00000
      2     -51.8924      1.00000
      3     -51.8497      1.00000
      4     -51.7877      1.00000
      5     -51.7877      1.00000
      6     -51.7877      1.00000
      7     -51.7776      1.00000
      8     -51.7776      1.00000
      9     -51.7776      1.00000
     10     -51.6842      1.00000
     11     -51.6832      1.00000
     12     -51.6832      1.00000
     13     -51.6811      1.00000
     14     -51.6811      1.00000
     15     -51.6800      1.00000
     16     -51.6766      1.00000
     17     -51.6766      1.00000
     18     -51.6766      1.00000
     19     -51.6766      1.00000
     20     -51.6751      1.00000
     21     -51.6749      1.00000
     22     -51.6748      1.00000
     23     -51.6739      1.00000
     24     -51.6731      1.00000
     25     -51.6731      1.00000
     26     -51.6728      1.00000
     27     -51.6723      1.00000
     28     -51.6723      1.00000
     29     -51.6716      1.00000
     30     -51.6699      1.00000
     31     -51.6699      1.00000
     32     -51.6698      1.00000
     33     -51.6698      1.00000
     34     -51.6601      1.00000
     35     -51.6597      1.00000
     36     -51.6597      1.00000
     37     -51.6594      1.00000
     38     -51.6594      1.00000
     39     -51.6593      1.00000
     40     -51.6335      1.00000
     41     -51.6335      1.00000
     42     -51.6329      1.00000
     43     -51.6329      1.00000
     44     -51.6329      1.00000
     45     -51.6329      1.00000
     46     -51.6190      1.00000
     47     -51.6190      1.00000
     48     -51.6188      1.00000
     49      -8.7688      1.00000
     50      -7.9673      1.00000
     51      -7.8830      1.00000
     52      -7.8830      1.00000
     53      -7.8682      1.00000
     54      -7.7847      1.00000
     55      -7.7847      1.00000
     56      -7.1725      1.00000
     57      -6.9129      1.00000
     58      -6.9072      1.00000
     59      -6.9072      1.00000
     60      -6.9031      1.00000
     61      -6.9031      1.00000
     62      -6.7719      1.00000
     63      -6.7719      1.00000
     64      -6.7166      1.00000
     65      -6.7090      1.00000
     66      -6.7090      1.00000
     67      -6.4908      1.00000
     68      -6.4908      1.00000
     69      -6.4885      1.00000
     70      -6.4599      1.00000
     71      -6.3611      1.00000
     72      -6.3611      1.00000
     73      -6.1808      1.00000
     74      -6.1699      1.00000
     75      -6.1420      1.00000
     76      -6.1420      1.00000
     77      -6.0300      1.00000
     78      -5.9315      1.00000
     79      -5.9315      1.00000
     80      -5.8024      1.00000
     81      -1.5814      1.00000
     82      -0.7268      1.00000
     83      -0.4473      1.00000
     84      -0.2443      1.00000
     85      -0.2443      1.00000
     86       0.0744      1.00000
     87       0.0744      1.00000
     88       0.0756      1.00000
     89       0.1269      1.00000
     90       0.1269      1.00000
     91       0.4454      1.00000
     92       0.4459      1.00000
     93       0.4459      1.00000
     94       0.6338      1.00000
     95       0.6338      1.00000
     96       0.8573      1.00000
     97       0.9375      1.00000
     98       0.9375      1.00000
     99       1.0518      1.00000
    100       1.0518      1.00000
    101       1.0603      1.00000
    102       1.1322      1.00000
    103       1.1322      1.00000
    104       1.1986      1.00000
    105       1.2596      1.00000
    106       1.6081      1.00000
    107       1.6081      1.00000
    108       1.7633      1.00000
    109       1.7633      1.00000
    110       1.8665      1.00000
    111       1.8795      1.00000
    112       1.8795      1.00000
    113       1.9188      1.00000
    114       1.9489      1.00000
    115       1.9489      1.00000
    116       1.9690      1.00000
    117       1.9724      1.00000
    118       2.0003      1.00000
    119       2.0003      1.00000
    120       2.0339      1.00000
    121       2.0572      1.00000
    122       2.0572      1.00000
    123       2.0773      1.00000
    124       2.1503      1.00000
    125       2.1503      1.00000
    126       2.1925      1.00000
    127       2.2072      1.00000
    128       2.2784      1.00000
    129       2.2784      1.00000
    130       2.3216      1.00000
    131       2.3216      1.00000
    132       2.4740      1.00000
    133       2.4740      1.00000
    134       2.5568      1.00000
    135       2.5568      1.00000
    136       2.8346      1.00000
    137       2.8452      1.00000
    138       2.8452      1.00000
    139       2.8593      1.00000
    140       2.8593      1.00000
    141       2.8622      1.00000
    142       2.9226      1.00000
    143       2.9534      1.00000
    144       3.0065      1.00000
    145       3.0065      1.00000
    146       3.0856      1.00000
    147       3.1173      1.00000
    148       3.1173      1.00000
    149       3.1187      1.00000
    150       3.1221      1.00000
    151       3.1221      1.00000
    152       3.1900      1.00000
    153       3.2427      1.00000
    154       3.2427      1.00000
    155       3.3519      1.00000
    156       3.3519      1.00000
    157       3.3694      1.00000
    158       3.6353      1.00000
    159       3.7424      1.00000
    160       3.9416      1.00000
    161       3.9416      1.00000
    162       4.1029      1.00000
    163       4.1029      1.00000
    164       4.1304      1.00000
    165       4.1646      1.00000
    166       4.1910      1.00000
    167       4.1910      1.00000
    168       4.4605      1.00000
    169       4.5522      1.00000
    170       4.5522      1.00000
    171       4.5837      1.00000
    172       4.5837      1.00000
    173       4.7331      1.00000
    174       4.7368      1.00000
    175       4.7880      1.00000
    176       4.7880      1.00000
    177       5.0298      1.00000
    178       5.0514      1.00000
    179       5.0514      1.00000
    180       5.1388      1.00000
    181       5.1388      1.00000
    182       5.2390      1.00000
    183       5.2390      1.00000
    184       5.2760      1.00000
    185       5.3678      1.00000
    186       5.5181      1.00000
    187       5.5181      1.00000
    188       5.5199      1.00000
    189       5.5547      1.00000
    190       5.5547      1.00000
    191       5.5623      1.00000
    192       5.5657      1.00000
    193       5.5657      1.00000
    194       5.5802      1.00000
    195       5.5989      1.00000
    196       5.6016      1.00000
    197       5.6016      1.00000
    198       5.6284      1.00000
    199       5.6284      1.00000
    200       5.6453      1.00000
    201       5.6896      1.00000
    202       5.6896      1.00000
    203       5.7149      1.00000
    204       5.7267      1.00000
    205       5.7267      1.00000
    206       5.7352      1.00000
    207       5.7755      1.00000
    208       5.7755      1.00000
    209       5.7784      1.00000
    210       5.8096      1.00000
    211       5.8507      1.00000
    212       5.8882      1.00000
    213       5.8882      1.00000
    214       5.9498      1.00000
    215       5.9498      1.00000
    216       5.9730      1.00000
    217       5.9730      1.00000
    218       6.0665      1.00000
    219       6.2261      1.00000
    220       6.2333      1.00000
    221       6.2333      1.00000
    222       6.2497      1.00000
    223       6.2640      1.00000
    224       6.2640      1.00000
    225       6.3773      1.00000
    226       6.4201      1.00000
    227       6.4201      1.14307
    228       6.4913      1.24155
    229       6.5728      1.37259
    230       6.5728      1.03553
    231       6.7283      0.54793
    232       6.7283      0.36107
    233       6.7380      0.28758
    234       6.9594      0.00000
    235       6.9777      0.00000
    236       6.9777      0.00000
    237       7.6089      0.00000
    238       7.6089      0.00000
    239       7.8826      0.00000
    240       7.9180      0.00000
    241       7.9180      0.00000
    242       7.9655      0.00000
    243       7.9655      0.00000
    244       8.0494      0.00000
    245       8.0518      0.00000
    246       8.0858      0.00000
    247       8.0858      0.00000
    248       8.1258      0.00000
    249       8.1570      0.00000
    250       8.2141      0.00000
    251       8.2141      0.00000
    252       8.3376      0.00000
    253       8.3376      0.00000
    254       8.4084      0.00000
    255       8.4084      0.00000
    256       8.4695      0.00000
    257       8.6532      0.00000
    258       9.0677      0.00000
    259       9.2732      0.00000
    260       9.2732      0.00000
    261       9.8076      0.00000
    262      10.7333      0.00000
    263      10.7333      0.00000
    264      10.9986      0.00000
    265      10.9986      0.00000
    266      11.0606      0.00000
    267      11.1811      0.00000
    268      11.1872      0.00000
    269      11.1872      0.00000
    270      11.4574      0.00000
    271      11.4574      0.00000
    272      11.4688      0.00000
    273      11.6246      0.00000
    274      11.6246      0.00000
    275      11.8271      0.00000
    276      11.9513      0.00000
    277      12.1484      0.00000
    278      12.1829      0.00000
    279      12.1829      0.00000
    280      12.1997      0.00000
    281      12.1997      0.00000
    282      12.3982      0.00000
    283      12.5355      0.00000
    284      12.5954      0.00000
    285      12.5954      0.00000
    286      12.6306      0.00000
    287      12.6692      0.00000
    288      12.6692      0.00000
    289      12.9450      0.00000
    290      12.9450      0.00000
    291      12.9494      0.00000
    292      12.9494      0.00000
    293      13.0062      0.00000
    294      13.0948      0.00000
    295      13.0948      0.00000
    296      13.1790      0.00000
    297      13.1790      0.00000
    298      13.2044      0.00000
    299      13.3298      0.00000
    300      13.3857      0.00000
    301      13.3857      0.00000
    302      13.4025      0.00000
    303      13.4430      0.00000
    304      13.6404      0.00000
    305      13.6404      0.00000
    306      13.8276      0.00000
    307      13.8347      0.00000
    308      13.8347      0.00000
    309      14.2936      0.00000
    310      14.4082      0.00000
    311      14.4082      0.00000
    312      14.5142      0.00000
    313      14.5142      0.00000
    314      14.8284      0.00000
    315      14.8284      0.00000
    316      14.8368      0.00000
    317      14.8819      0.00000
    318      14.9085      0.00000
    319      14.9617      0.00000
    320      14.9701      0.00000
    321      14.9701      0.00000
    322      14.9827      0.00000
    323      14.9827      0.00000
    324      15.2151      0.00000
    325      15.3364      0.00000
    326      15.3685      0.00000
    327      15.3830      0.00000
    328      15.3830      0.00000
    329      15.4289      0.00000
    330      15.4289      0.00000
    331      15.5610      0.00000
    332      15.5610      0.00000
    333      15.5829      0.00000
    334      15.6221      0.00000
    335      15.6286      0.00000
    336      15.6288      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.8924      1.00000
      2     -51.8924      1.00000
      3     -51.8497      1.00000
      4     -51.7877      1.00000
      5     -51.7877      1.00000
      6     -51.7877      1.00000
      7     -51.7776      1.00000
      8     -51.7776      1.00000
      9     -51.7776      1.00000
     10     -51.6841      1.00000
     11     -51.6832      1.00000
     12     -51.6831      1.00000
     13     -51.6812      1.00000
     14     -51.6811      1.00000
     15     -51.6801      1.00000
     16     -51.6767      1.00000
     17     -51.6767      1.00000
     18     -51.6765      1.00000
     19     -51.6765      1.00000
     20     -51.6750      1.00000
     21     -51.6749      1.00000
     22     -51.6746      1.00000
     23     -51.6743      1.00000
     24     -51.6735      1.00000
     25     -51.6731      1.00000
     26     -51.6725      1.00000
     27     -51.6721      1.00000
     28     -51.6719      1.00000
     29     -51.6717      1.00000
     30     -51.6700      1.00000
     31     -51.6700      1.00000
     32     -51.6699      1.00000
     33     -51.6699      1.00000
     34     -51.6600      1.00000
     35     -51.6598      1.00000
     36     -51.6597      1.00000
     37     -51.6594      1.00000
     38     -51.6594      1.00000
     39     -51.6592      1.00000
     40     -51.6335      1.00000
     41     -51.6335      1.00000
     42     -51.6329      1.00000
     43     -51.6329      1.00000
     44     -51.6329      1.00000
     45     -51.6329      1.00000
     46     -51.6190      1.00000
     47     -51.6189      1.00000
     48     -51.6189      1.00000
     49      -8.5564      1.00000
     50      -8.4786      1.00000
     51      -7.8742      1.00000
     52      -7.8515      1.00000
     53      -7.8432      1.00000
     54      -7.7483      1.00000
     55      -7.2958      1.00000
     56      -7.2828      1.00000
     57      -7.1355      1.00000
     58      -7.1313      1.00000
     59      -7.1209      1.00000
     60      -6.9188      1.00000
     61      -6.7352      1.00000
     62      -6.7306      1.00000
     63      -6.6882      1.00000
     64      -6.6166      1.00000
     65      -6.6046      1.00000
     66      -6.6010      1.00000
     67      -6.5896      1.00000
     68      -6.4553      1.00000
     69      -6.4219      1.00000
     70      -6.3977      1.00000
     71      -6.3213      1.00000
     72      -6.3035      1.00000
     73      -6.2859      1.00000
     74      -6.2453      1.00000
     75      -6.2067      1.00000
     76      -6.0854      1.00000
     77      -6.0273      1.00000
     78      -5.9535      1.00000
     79      -5.9421      1.00000
     80      -5.8596      1.00000
     81      -1.0670      1.00000
     82      -0.9661      1.00000
     83      -0.5520      1.00000
     84      -0.3417      1.00000
     85      -0.1226      1.00000
     86       0.0449      1.00000
     87       0.0496      1.00000
     88       0.1579      1.00000
     89       0.1956      1.00000
     90       0.2399      1.00000
     91       0.2637      1.00000
     92       0.3023      1.00000
     93       0.3880      1.00000
     94       0.4307      1.00000
     95       0.4372      1.00000
     96       0.6458      1.00000
     97       0.7246      1.00000
     98       0.9267      1.00000
     99       1.0853      1.00000
    100       1.0932      1.00000
    101       1.1039      1.00000
    102       1.1819      1.00000
    103       1.3411      1.00000
    104       1.3433      1.00000
    105       1.3573      1.00000
    106       1.4307      1.00000
    107       1.4571      1.00000
    108       1.4973      1.00000
    109       1.5463      1.00000
    110       1.5965      1.00000
    111       1.7129      1.00000
    112       1.7854      1.00000
    113       1.8291      1.00000
    114       1.8342      1.00000
    115       1.8348      1.00000
    116       1.8638      1.00000
    117       1.8808      1.00000
    118       1.8876      1.00000
    119       1.9379      1.00000
    120       2.0654      1.00000
    121       2.2800      1.00000
    122       2.3128      1.00000
    123       2.3170      1.00000
    124       2.3238      1.00000
    125       2.3245      1.00000
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    333      15.3480      0.00000
    334      15.4616      0.00000
    335      15.4635      0.00000
    336      15.4747      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
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      2     -51.8924      1.00000
      3     -51.8497      1.00000
      4     -51.7877      1.00000
      5     -51.7877      1.00000
      6     -51.7877      1.00000
      7     -51.7776      1.00000
      8     -51.7776      1.00000
      9     -51.7776      1.00000
     10     -51.6841      1.00000
     11     -51.6832      1.00000
     12     -51.6831      1.00000
     13     -51.6812      1.00000
     14     -51.6811      1.00000
     15     -51.6801      1.00000
     16     -51.6767      1.00000
     17     -51.6767      1.00000
     18     -51.6765      1.00000
     19     -51.6765      1.00000
     20     -51.6750      1.00000
     21     -51.6749      1.00000
     22     -51.6746      1.00000
     23     -51.6743      1.00000
     24     -51.6735      1.00000
     25     -51.6731      1.00000
     26     -51.6725      1.00000
     27     -51.6721      1.00000
     28     -51.6719      1.00000
     29     -51.6717      1.00000
     30     -51.6700      1.00000
     31     -51.6700      1.00000
     32     -51.6699      1.00000
     33     -51.6699      1.00000
     34     -51.6599      1.00000
     35     -51.6599      1.00000
     36     -51.6598      1.00000
     37     -51.6594      1.00000
     38     -51.6594      1.00000
     39     -51.6592      1.00000
     40     -51.6335      1.00000
     41     -51.6335      1.00000
     42     -51.6329      1.00000
     43     -51.6329      1.00000
     44     -51.6329      1.00000
     45     -51.6329      1.00000
     46     -51.6190      1.00000
     47     -51.6189      1.00000
     48     -51.6189      1.00000
     49      -8.4004      1.00000
     50      -8.2653      1.00000
     51      -8.2651      1.00000
     52      -8.2619      1.00000
     53      -7.5112      1.00000
     54      -7.5024      1.00000
     55      -7.5013      1.00000
     56      -7.4349      1.00000
     57      -7.1070      1.00000
     58      -7.0861      1.00000
     59      -7.0450      1.00000
     60      -6.9571      1.00000
     61      -6.6582      1.00000
     62      -6.6548      1.00000
     63      -6.6231      1.00000
     64      -6.6161      1.00000
     65      -6.5779      1.00000
     66      -6.5501      1.00000
     67      -6.4981      1.00000
     68      -6.4740      1.00000
     69      -6.4504      1.00000
     70      -6.4113      1.00000
     71      -6.3865      1.00000
     72      -6.3609      1.00000
     73      -6.3387      1.00000
     74      -6.2316      1.00000
     75      -6.2087      1.00000
     76      -6.0458      1.00000
     77      -6.0444      1.00000
     78      -6.0238      1.00000
     79      -5.9117      1.00000
     80      -5.8992      1.00000
     81      -0.8303      1.00000
     82      -0.7102      1.00000
     83      -0.6852      1.00000
     84      -0.4813      1.00000
     85      -0.2925      1.00000
     86      -0.2863      1.00000
     87      -0.2617      1.00000
     88       0.2355      1.00000
     89       0.2888      1.00000
     90       0.3441      1.00000
     91       0.3920      1.00000
     92       0.5388      1.00000
     93       0.5879      1.00000
     94       0.6949      1.00000
     95       0.7084      1.00000
     96       0.7297      1.00000
     97       0.8076      1.00000
     98       0.8409      1.00000
     99       0.9489      1.00000
    100       0.9546      1.00000
    101       1.0539      1.00000
    102       1.1140      1.00000
    103       1.1152      1.00000
    104       1.1795      1.00000
    105       1.2195      1.00000
    106       1.2281      1.00000
    107       1.2327      1.00000
    108       1.2712      1.00000
    109       1.3103      1.00000
    110       1.3602      1.00000
    111       1.5313      1.00000
    112       1.5822      1.00000
    113       1.8591      1.00000
    114       1.8977      1.00000
    115       1.9489      1.00000
    116       1.9622      1.00000
    117       2.0088      1.00000
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    124       2.3939      1.00000
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    128       2.5910      1.00000
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    143       2.8505      1.00000
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    147       3.0247      1.00000
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    150       3.1988      1.00000
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    156       3.4650      1.00000
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    188       5.4267      1.00000
    189       5.5021      1.00000
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    191       5.5462      1.00000
    192       5.5498      1.00000
    193       5.5513      1.00000
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    200       5.6224      1.00000
    201       5.6284      1.00000
    202       5.6385      1.00000
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    210       5.7860      1.00000
    211       5.8106      1.00000
    212       5.8640      1.00000
    213       5.8684      1.00000
    214       5.8820      1.00000
    215       5.8985      1.00000
    216       5.9079      1.00000
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    219       5.9671      1.00000
    220       6.0179      1.00000
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    224       6.2944      1.00000
    225       6.7261      1.00000
    226       6.8784      1.00000
    227       6.9596      0.65076
    228       7.0569      0.21948
    229       7.0708      0.03158
    230       7.1851     -0.01461
    231       7.2020     -0.02470
    232       7.2691     -0.01651
    233       7.3012     -0.01431
    234       7.3558      0.00000
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    236       7.4341      0.00000
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    238       7.5072      0.00000
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    266      10.6767      0.00000
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    268      10.8368      0.00000
    269      10.9200      0.00000
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    271      11.0715      0.00000
    272      11.1294      0.00000
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    275      11.7192      0.00000
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    280      12.1859      0.00000
    281      12.2403      0.00000
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    283      12.5399      0.00000
    284      12.5584      0.00000
    285      12.6354      0.00000
    286      12.7554      0.00000
    287      12.8128      0.00000
    288      12.8194      0.00000
    289      12.9166      0.00000
    290      12.9181      0.00000
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    292      13.0577      0.00000
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    296      13.3372      0.00000
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    298      13.3715      0.00000
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    300      13.4442      0.00000
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    303      13.4999      0.00000
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    305      13.6702      0.00000
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    310      13.9609      0.00000
    311      13.9637      0.00000
    312      14.1240      0.00000
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    314      14.3001      0.00000
    315      14.3468      0.00000
    316      14.5652      0.00000
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    320      14.7851      0.00000
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    333      15.5595      0.00000
    334      15.6418      0.00000
    335      15.6472      0.00000
    336      15.7564      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.8924      1.00000
      2     -51.8924      1.00000
      3     -51.8497      1.00000
      4     -51.7877      1.00000
      5     -51.7877      1.00000
      6     -51.7877      1.00000
      7     -51.7776      1.00000
      8     -51.7776      1.00000
      9     -51.7776      1.00000
     10     -51.6842      1.00000
     11     -51.6832      1.00000
     12     -51.6832      1.00000
     13     -51.6811      1.00000
     14     -51.6811      1.00000
     15     -51.6800      1.00000
     16     -51.6766      1.00000
     17     -51.6766      1.00000
     18     -51.6766      1.00000
     19     -51.6766      1.00000
     20     -51.6751      1.00000
     21     -51.6749      1.00000
     22     -51.6748      1.00000
     23     -51.6740      1.00000
     24     -51.6731      1.00000
     25     -51.6731      1.00000
     26     -51.6728      1.00000
     27     -51.6723      1.00000
     28     -51.6723      1.00000
     29     -51.6716      1.00000
     30     -51.6699      1.00000
     31     -51.6699      1.00000
     32     -51.6699      1.00000
     33     -51.6699      1.00000
     34     -51.6599      1.00000
     35     -51.6599      1.00000
     36     -51.6599      1.00000
     37     -51.6594      1.00000
     38     -51.6594      1.00000
     39     -51.6592      1.00000
     40     -51.6335      1.00000
     41     -51.6335      1.00000
     42     -51.6329      1.00000
     43     -51.6329      1.00000
     44     -51.6329      1.00000
     45     -51.6329      1.00000
     46     -51.6190      1.00000
     47     -51.6189      1.00000
     48     -51.6189      1.00000
     49      -8.3055      1.00000
     50      -8.2845      1.00000
     51      -8.1755      1.00000
     52      -8.1755      1.00000
     53      -7.7710      1.00000
     54      -7.7710      1.00000
     55      -7.6908      1.00000
     56      -7.6061      1.00000
     57      -6.8370      1.00000
     58      -6.7836      1.00000
     59      -6.7778      1.00000
     60      -6.7778      1.00000
     61      -6.6463      1.00000
     62      -6.6463      1.00000
     63      -6.5798      1.00000
     64      -6.5798      1.00000
     65      -6.5663      1.00000
     66      -6.5663      1.00000
     67      -6.5081      1.00000
     68      -6.4755      1.00000
     69      -6.4625      1.00000
     70      -6.4625      1.00000
     71      -6.4144      1.00000
     72      -6.4144      1.00000
     73      -6.3769      1.00000
     74      -6.3053      1.00000
     75      -6.3053      1.00000
     76      -6.0729      1.00000
     77      -6.0446      1.00000
     78      -6.0446      1.00000
     79      -5.9496      1.00000
     80      -5.9280      1.00000
     81      -0.7672      1.00000
     82      -0.6188      1.00000
     83      -0.6188      1.00000
     84      -0.5246      1.00000
     85      -0.3846      1.00000
     86      -0.3846      1.00000
     87      -0.0758      1.00000
     88       0.2197      1.00000
     89       0.3649      1.00000
     90       0.3649      1.00000
     91       0.4859      1.00000
     92       0.4859      1.00000
     93       0.5033      1.00000
     94       0.5186      1.00000
     95       0.5192      1.00000
     96       0.5192      1.00000
     97       0.8246      1.00000
     98       0.9411      1.00000
     99       0.9411      1.00000
    100       0.9964      1.00000
    101       1.0626      1.00000
    102       1.0626      1.00000
    103       1.0946      1.00000
    104       1.0946      1.00000
    105       1.1536      1.00000
    106       1.1536      1.00000
    107       1.3565      1.00000
    108       1.4550      1.00000
    109       1.7195      1.00000
    110       1.7195      1.00000
    111       1.7683      1.00000
    112       1.7683      1.00000
    113       1.7890      1.00000
    114       1.7977      1.00000
    115       1.9173      1.00000
    116       1.9948      1.00000
    117       1.9948      1.00000
    118       2.0044      1.00000
    119       2.0044      1.00000
    120       2.0108      1.00000
    121       2.2849      1.00000
    122       2.3271      1.00000
    123       2.3271      1.00000
    124       2.3499      1.00000
    125       2.3499      1.00000
    126       2.4674      1.00000
    127       2.4674      1.00000
    128       2.4764      1.00000
    129       2.4931      1.00000
    130       2.5263      1.00000
    131       2.5263      1.00000
    132       2.5366      1.00000
    133       2.5366      1.00000
    134       2.5893      1.00000
    135       2.5893      1.00000
    136       2.6036      1.00000
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    138       2.7310      1.00000
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    140       2.7650      1.00000
    141       2.8265      1.00000
    142       2.8369      1.00000
    143       2.8391      1.00000
    144       2.8391      1.00000
    145       2.9326      1.00000
    146       2.9326      1.00000
    147       3.0037      1.00000
    148       3.0562      1.00000
    149       3.0562      1.00000
    150       3.1157      1.00000
    151       3.1341      1.00000
    152       3.1341      1.00000
    153       3.3549      1.00000
    154       3.3549      1.00000
    155       3.4008      1.00000
    156       3.6473      1.00000
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    160       3.8007      1.00000
    161       3.8007      1.00000
    162       4.0210      1.00000
    163       4.0210      1.00000
    164       4.2689      1.00000
    165       4.3920      1.00000
    166       4.4973      1.00000
    167       4.5796      1.00000
    168       4.5796      1.00000
    169       4.8302      1.00000
    170       4.8719      1.00000
    171       4.9096      1.00000
    172       4.9096      1.00000
    173       4.9479      1.00000
    174       4.9479      1.00000
    175       4.9779      1.00000
    176       4.9779      1.00000
    177       5.0685      1.00000
    178       5.0685      1.00000
    179       5.0923      1.00000
    180       5.1037      1.00000
    181       5.1844      1.00000
    182       5.1844      1.00000
    183       5.1921      1.00000
    184       5.1921      1.00000
    185       5.2589      1.00000
    186       5.3274      1.00000
    187       5.3274      1.00000
    188       5.3776      1.00000
    189       5.4444      1.00000
    190       5.4592      1.00000
    191       5.4592      1.00000
    192       5.5180      1.00000
    193       5.5258      1.00000
    194       5.5258      1.00000
    195       5.5614      1.00000
    196       5.5614      1.00000
    197       5.5694      1.00000
    198       5.5812      1.00000
    199       5.5903      1.00000
    200       5.5903      1.00000
    201       5.6154      1.00000
    202       5.6154      1.00000
    203       5.6449      1.00000
    204       5.6585      1.00000
    205       5.7273      1.00000
    206       5.7273      1.00000
    207       5.7595      1.00000
    208       5.7719      1.00000
    209       5.7719      1.00000
    210       5.8386      1.00000
    211       5.8448      1.00000
    212       5.8448      1.00000
    213       5.8981      1.00000
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    215       5.9031      1.00000
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    217       5.9199      1.00000
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    220       5.9328      1.00000
    221       5.9525      1.00000
    222       6.0274      1.00000
    223       6.0274      1.00000
    224       6.0732      1.00000
    225       6.7245      1.00000
    226       6.7245      1.00000
    227       6.9957      0.41758
    228       6.9957      0.33632
    229       7.0230      0.10580
    230       7.1719     -0.00168
    231       7.2214     -0.03012
    232       7.3659     -0.03207
    233       7.3659     -0.02404
    234       7.3866      0.00000
    235       7.3866      0.00000
    236       7.4175      0.00000
    237       7.4175      0.00000
    238       7.5269      0.00000
    239       7.5423      0.00000
    240       7.5622      0.00000
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    242       7.7107      0.00000
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    244       7.7211      0.00000
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    247       7.8153      0.00000
    248       8.0068      0.00000
    249       8.0579      0.00000
    250       8.0579      0.00000
    251       8.0992      0.00000
    252       8.1181      0.00000
    253       8.2301      0.00000
    254       8.2301      0.00000
    255       8.2775      0.00000
    256       8.2775      0.00000
    257       9.1967      0.00000
    258       9.5936      0.00000
    259       9.5936      0.00000
    260       9.9118      0.00000
    261      10.0350      0.00000
    262      10.1809      0.00000
    263      10.1809      0.00000
    264      10.2551      0.00000
    265      10.2767      0.00000
    266      10.2767      0.00000
    267      10.4462      0.00000
    268      10.8435      0.00000
    269      10.8435      0.00000
    270      10.9050      0.00000
    271      10.9050      0.00000
    272      11.1291      0.00000
    273      11.2742      0.00000
    274      11.2742      0.00000
    275      11.6265      0.00000
    276      11.6265      0.00000
    277      11.6634      0.00000
    278      11.7434      0.00000
    279      11.8238      0.00000
    280      11.9584      0.00000
    281      12.0633      0.00000
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    283      12.1092      0.00000
    284      12.1092      0.00000
    285      12.3714      0.00000
    286      12.4154      0.00000
    287      12.6422      0.00000
    288      12.6422      0.00000
    289      12.7943      0.00000
    290      12.7943      0.00000
    291      13.3534      0.00000
    292      13.3629      0.00000
    293      13.3629      0.00000
    294      13.3954      0.00000
    295      13.3954      0.00000
    296      13.4262      0.00000
    297      13.5262      0.00000
    298      13.5542      0.00000
    299      13.6064      0.00000
    300      13.7160      0.00000
    301      13.7160      0.00000
    302      13.7170      0.00000
    303      13.7170      0.00000
    304      13.8310      0.00000
    305      13.8310      0.00000
    306      14.0025      0.00000
    307      14.1182      0.00000
    308      14.5391      0.00000
    309      14.5391      0.00000
    310      14.6241      0.00000
    311      14.6573      0.00000
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    313      14.6583      0.00000
    314      14.6583      0.00000
    315      14.6942      0.00000
    316      14.6942      0.00000
    317      14.8437      0.00000
    318      14.8452      0.00000
    319      14.9545      0.00000
    320      14.9545      0.00000
    321      14.9744      0.00000
    322      15.1240      0.00000
    323      15.1908      0.00000
    324      15.1908      0.00000
    325      15.2926      0.00000
    326      15.2926      0.00000
    327      15.2982      0.00000
    328      15.4988      0.00000
    329      15.6105      0.00000
    330      15.6182      0.00000
    331      15.6182      0.00000
    332      15.6491      0.00000
    333      15.6491      0.00000
    334      15.9377      0.00000
    335      15.9619      0.00000
    336      15.9619      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6588      1.00000
      2     -51.6578      1.00000
      3     -51.6578      1.00000
      4     -51.6558      1.00000
      5     -51.6558      1.00000
      6     -51.6547      1.00000
      7     -51.6350      1.00000
      8     -51.6344      1.00000
      9     -51.6344      1.00000
     10     -51.6336      1.00000
     11     -51.6336      1.00000
     12     -51.6332      1.00000
     13     -51.6311      1.00000
     14     -51.6308      1.00000
     15     -51.6301      1.00000
     16     -51.6301      1.00000
     17     -51.6300      1.00000
     18     -51.6297      1.00000
     19     -51.6297      1.00000
     20     -51.6295      1.00000
     21     -51.6269      1.00000
     22     -51.6269      1.00000
     23     -51.6269      1.00000
     24     -51.6269      1.00000
     25     -51.6027      1.00000
     26     -51.6027      1.00000
     27     -51.6027      1.00000
     28     -51.6027      1.00000
     29     -51.6012      1.00000
     30     -51.6012      1.00000
     31     -51.5663      1.00000
     32     -51.5657      1.00000
     33     -51.5654      1.00000
     34     -51.5654      1.00000
     35     -51.5652      1.00000
     36     -51.5652      1.00000
     37     -51.5569      1.00000
     38     -51.5569      1.00000
     39     -51.5549      1.00000
     40     -51.1855      1.00000
     41     -51.1855      1.00000
     42     -51.1854      1.00000
     43     -51.1531      1.00000
     44     -51.1531      1.00000
     45     -51.1531      1.00000
     46     -50.7317      1.00000
     47     -50.7317      1.00000
     48     -50.7317      1.00000
     49      -8.7608      1.00000
     50      -7.9558      1.00000
     51      -7.8763      1.00000
     52      -7.8763      1.00000
     53      -7.8677      1.00000
     54      -7.7791      1.00000
     55      -7.7791      1.00000
     56      -7.1699      1.00000
     57      -6.9001      1.00000
     58      -6.9001      1.00000
     59      -6.8965      1.00000
     60      -6.8965      1.00000
     61      -6.8846      1.00000
     62      -6.7660      1.00000
     63      -6.7660      1.00000
     64      -6.7147      1.00000
     65      -6.7036      1.00000
     66      -6.7036      1.00000
     67      -6.4868      1.00000
     68      -6.4760      1.00000
     69      -6.4760      1.00000
     70      -6.4517      1.00000
     71      -6.3536      1.00000
     72      -6.3536      1.00000
     73      -6.1640      1.00000
     74      -6.1548      1.00000
     75      -6.1291      1.00000
     76      -6.1291      1.00000
     77      -6.0322      1.00000
     78      -5.8994      1.00000
     79      -5.8994      1.00000
     80      -5.8007      1.00000
     81      -1.5551      1.00000
     82      -0.7144      1.00000
     83      -0.4032      1.00000
     84      -0.2285      1.00000
     85      -0.2285      1.00000
     86       0.0898      1.00000
     87       0.0898      1.00000
     88       0.1228      1.00000
     89       0.1619      1.00000
     90       0.1619      1.00000
     91       0.4534      1.00000
     92       0.4657      1.00000
     93       0.4657      1.00000
     94       0.6516      1.00000
     95       0.6516      1.00000
     96       0.9086      1.00000
     97       0.9495      1.00000
     98       0.9495      1.00000
     99       1.0704      1.00000
    100       1.0782      1.00000
    101       1.0782      1.00000
    102       1.1405      1.00000
    103       1.1405      1.00000
    104       1.2168      1.00000
    105       1.2744      1.00000
    106       1.6328      1.00000
    107       1.6328      1.00000
    108       1.7924      1.00000
    109       1.7924      1.00000
    110       1.8815      1.00000
    111       1.9259      1.00000
    112       1.9460      1.00000
    113       1.9460      1.00000
    114       1.9602      1.00000
    115       1.9602      1.00000
    116       1.9955      1.00000
    117       2.0208      1.00000
    118       2.0208      1.00000
    119       2.0455      1.00000
    120       2.0523      1.00000
    121       2.0720      1.00000
    122       2.0720      1.00000
    123       2.1259      1.00000
    124       2.1666      1.00000
    125       2.1666      1.00000
    126       2.2127      1.00000
    127       2.2402      1.00000
    128       2.3484      1.00000
    129       2.3484      1.00000
    130       2.3700      1.00000
    131       2.3700      1.00000
    132       2.4878      1.00000
    133       2.4878      1.00000
    134       2.6041      1.00000
    135       2.6041      1.00000
    136       2.8729      1.00000
    137       2.8729      1.00000
    138       2.8915      1.00000
    139       2.9472      1.00000
    140       2.9720      1.00000
    141       2.9741      1.00000
    142       2.9833      1.00000
    143       2.9833      1.00000
    144       3.0576      1.00000
    145       3.0576      1.00000
    146       3.1301      1.00000
    147       3.1350      1.00000
    148       3.1362      1.00000
    149       3.1362      1.00000
    150       3.2038      1.00000
    151       3.2038      1.00000
    152       3.3363      1.00000
    153       3.3751      1.00000
    154       3.3751      1.00000
    155       3.3914      1.00000
    156       3.5371      1.00000
    157       3.5371      1.00000
    158       3.6494      1.00000
    159       3.7564      1.00000
    160       3.9624      1.00000
    161       3.9624      1.00000
    162       4.1410      1.00000
    163       4.1778      1.00000
    164       4.1778      1.00000
    165       4.1992      1.00000
    166       4.1992      1.00000
    167       4.2329      1.00000
    168       4.4835      1.00000
    169       4.5616      1.00000
    170       4.5616      1.00000
    171       4.6612      1.00000
    172       4.6612      1.00000
    173       4.7592      1.00000
    174       4.8240      1.00000
    175       4.8841      1.00000
    176       4.8841      1.00000
    177       5.1482      1.00000
    178       5.1679      1.00000
    179       5.1679      1.00000
    180       5.1764      1.00000
    181       5.1764      1.00000
    182       5.3370      1.00000
    183       5.3370      1.00000
    184       5.3928      1.00000
    185       5.4406      1.00000
    186       5.5426      1.00000
    187       5.5786      1.00000
    188       5.5786      1.00000
    189       5.6088      1.00000
    190       5.6262      1.00000
    191       5.6262      1.00000
    192       5.6279      1.00000
    193       5.6438      1.00000
    194       5.6438      1.00000
    195       5.6566      1.00000
    196       5.6566      1.00000
    197       5.7051      1.00000
    198       5.7259      1.00000
    199       5.7384      1.00000
    200       5.7384      1.00000
    201       5.7866      1.00000
    202       5.7879      1.00000
    203       5.7879      1.00000
    204       5.7957      1.00000
    205       5.8547      1.00000
    206       5.8547      1.00000
    207       5.9135      1.00000
    208       5.9135      1.00000
    209       5.9174      1.00000
    210       5.9748      1.00000
    211       5.9748      1.00000
    212       5.9770      1.00000
    213       5.9770      1.00000
    214       6.0839      1.00000
    215       6.0876      1.00000
    216       6.1867      1.00000
    217       6.2192      1.00000
    218       6.2192      1.00000
    219       6.2547      1.00000
    220       6.2547      1.00000
    221       6.4007      1.00000
    222       6.4659      1.00000
    223       6.4659      1.00000
    224       6.4814      1.00000
    225       6.5603      1.17792
    226       6.6402      1.08111
    227       6.6402      1.04920
    228       6.6789      0.72516
    229       6.7581      0.21880
    230       6.7581      0.19747
    231       6.8475      0.04826
    232       6.8475      0.03552
    233       6.8726      0.01539
    234       6.9912      0.00000
    235       7.0130      0.00000
    236       7.0130      0.00000
    237       8.0109      0.00000
    238       8.0109      0.00000
    239       8.0533      0.00000
    240       8.0533      0.00000
    241       8.0700      0.00000
    242       8.0880      0.00000
    243       8.1487      0.00000
    244       8.1487      0.00000
    245       8.1581      0.00000
    246       8.2090      0.00000
    247       8.2471      0.00000
    248       8.2471      0.00000
    249       8.2883      0.00000
    250       8.3050      0.00000
    251       8.3050      0.00000
    252       8.4248      0.00000
    253       8.4248      0.00000
    254       8.4631      0.00000
    255       8.4631      0.00000
    256       8.5112      0.00000
    257       8.7758      0.00000
    258       9.0900      0.00000
    259       9.3159      0.00000
    260       9.3159      0.00000
    261       9.8410      0.00000
    262      10.7727      0.00000
    263      10.7727      0.00000
    264      11.0275      0.00000
    265      11.0275      0.00000
    266      11.1995      0.00000
    267      11.2149      0.00000
    268      11.2207      0.00000
    269      11.2207      0.00000
    270      11.5058      0.00000
    271      11.5708      0.00000
    272      11.5708      0.00000
    273      11.6628      0.00000
    274      11.6628      0.00000
    275      11.8891      0.00000
    276      11.9996      0.00000
    277      12.1715      0.00000
    278      12.2417      0.00000
    279      12.2417      0.00000
    280      12.2524      0.00000
    281      12.2524      0.00000
    282      12.4422      0.00000
    283      12.5748      0.00000
    284      12.6166      0.00000
    285      12.6166      0.00000
    286      12.6538      0.00000
    287      12.7189      0.00000
    288      12.7189      0.00000
    289      12.9800      0.00000
    290      12.9800      0.00000
    291      12.9871      0.00000
    292      12.9871      0.00000
    293      13.0284      0.00000
    294      13.1171      0.00000
    295      13.1171      0.00000
    296      13.2202      0.00000
    297      13.2202      0.00000
    298      13.2246      0.00000
    299      13.3562      0.00000
    300      13.4081      0.00000
    301      13.4081      0.00000
    302      13.4385      0.00000
    303      13.4940      0.00000
    304      13.6853      0.00000
    305      13.6853      0.00000
    306      13.8542      0.00000
    307      13.8596      0.00000
    308      13.8596      0.00000
    309      14.3334      0.00000
    310      14.4509      0.00000
    311      14.4509      0.00000
    312      14.5425      0.00000
    313      14.5425      0.00000
    314      14.8458      0.00000
    315      14.8458      0.00000
    316      14.8579      0.00000
    317      14.8979      0.00000
    318      14.9275      0.00000
    319      14.9896      0.00000
    320      15.0091      0.00000
    321      15.0091      0.00000
    322      15.0178      0.00000
    323      15.0178      0.00000
    324      15.2437      0.00000
    325      15.3628      0.00000
    326      15.3823      0.00000
    327      15.4135      0.00000
    328      15.4135      0.00000
    329      15.4462      0.00000
    330      15.4462      0.00000
    331      15.5786      0.00000
    332      15.5786      0.00000
    333      15.5917      0.00000
    334      15.6361      0.00000
    335      15.6361      0.00000
    336      15.6510      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6588      1.00000
      2     -51.6578      1.00000
      3     -51.6578      1.00000
      4     -51.6558      1.00000
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    277      11.9821      0.00000
    278      12.0311      0.00000
    279      12.2214      0.00000
    280      12.2675      0.00000
    281      12.2720      0.00000
    282      12.5799      0.00000
    283      12.5869      0.00000
    284      12.6026      0.00000
    285      12.6904      0.00000
    286      12.7895      0.00000
    287      12.8335      0.00000
    288      12.8437      0.00000
    289      12.9433      0.00000
    290      12.9561      0.00000
    291      13.0508      0.00000
    292      13.0772      0.00000
    293      13.1879      0.00000
    294      13.3270      0.00000
    295      13.3274      0.00000
    296      13.3596      0.00000
    297      13.3738      0.00000
    298      13.4111      0.00000
    299      13.4155      0.00000
    300      13.4866      0.00000
    301      13.4980      0.00000
    302      13.5045      0.00000
    303      13.5308      0.00000
    304      13.5314      0.00000
    305      13.7000      0.00000
    306      13.7571      0.00000
    307      13.7719      0.00000
    308      13.8069      0.00000
    309      13.8090      0.00000
    310      13.9867      0.00000
    311      13.9994      0.00000
    312      14.1525      0.00000
    313      14.2353      0.00000
    314      14.3427      0.00000
    315      14.3727      0.00000
    316      14.5903      0.00000
    317      14.6054      0.00000
    318      14.6634      0.00000
    319      14.7310      0.00000
    320      14.8052      0.00000
    321      14.9164      0.00000
    322      14.9784      0.00000
    323      15.1321      0.00000
    324      15.1447      0.00000
    325      15.1549      0.00000
    326      15.1790      0.00000
    327      15.3112      0.00000
    328      15.3653      0.00000
    329      15.3957      0.00000
    330      15.4485      0.00000
    331      15.4626      0.00000
    332      15.5740      0.00000
    333      15.5784      0.00000
    334      15.6741      0.00000
    335      15.6908      0.00000
    336      15.7799      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6588      1.00000
      2     -51.6578      1.00000
      3     -51.6578      1.00000
      4     -51.6558      1.00000
      5     -51.6558      1.00000
      6     -51.6548      1.00000
      7     -51.6350      1.00000
      8     -51.6345      1.00000
      9     -51.6345      1.00000
     10     -51.6336      1.00000
     11     -51.6336      1.00000
     12     -51.6332      1.00000
     13     -51.6311      1.00000
     14     -51.6308      1.00000
     15     -51.6301      1.00000
     16     -51.6301      1.00000
     17     -51.6300      1.00000
     18     -51.6297      1.00000
     19     -51.6297      1.00000
     20     -51.6295      1.00000
     21     -51.6269      1.00000
     22     -51.6269      1.00000
     23     -51.6269      1.00000
     24     -51.6269      1.00000
     25     -51.6027      1.00000
     26     -51.6027      1.00000
     27     -51.6027      1.00000
     28     -51.6027      1.00000
     29     -51.6012      1.00000
     30     -51.6012      1.00000
     31     -51.5663      1.00000
     32     -51.5657      1.00000
     33     -51.5654      1.00000
     34     -51.5654      1.00000
     35     -51.5652      1.00000
     36     -51.5652      1.00000
     37     -51.5569      1.00000
     38     -51.5569      1.00000
     39     -51.5550      1.00000
     40     -51.1855      1.00000
     41     -51.1855      1.00000
     42     -51.1855      1.00000
     43     -51.1531      1.00000
     44     -51.1531      1.00000
     45     -51.1531      1.00000
     46     -50.7317      1.00000
     47     -50.7317      1.00000
     48     -50.7317      1.00000
     49      -8.3029      1.00000
     50      -8.2761      1.00000
     51      -8.1680      1.00000
     52      -8.1680      1.00000
     53      -7.7663      1.00000
     54      -7.7663      1.00000
     55      -7.6744      1.00000
     56      -7.5997      1.00000
     57      -6.8270      1.00000
     58      -6.7810      1.00000
     59      -6.7730      1.00000
     60      -6.7730      1.00000
     61      -6.6371      1.00000
     62      -6.6371      1.00000
     63      -6.5721      1.00000
     64      -6.5721      1.00000
     65      -6.5631      1.00000
     66      -6.5631      1.00000
     67      -6.5027      1.00000
     68      -6.4598      1.00000
     69      -6.4555      1.00000
     70      -6.4555      1.00000
     71      -6.4121      1.00000
     72      -6.4121      1.00000
     73      -6.3752      1.00000
     74      -6.2772      1.00000
     75      -6.2772      1.00000
     76      -6.0603      1.00000
     77      -6.0165      1.00000
     78      -6.0165      1.00000
     79      -5.9317      1.00000
     80      -5.9305      1.00000
     81      -0.7358      1.00000
     82      -0.5994      1.00000
     83      -0.5994      1.00000
     84      -0.5064      1.00000
     85      -0.3705      1.00000
     86      -0.3705      1.00000
     87      -0.0306      1.00000
     88       0.2420      1.00000
     89       0.3892      1.00000
     90       0.3892      1.00000
     91       0.4947      1.00000
     92       0.4947      1.00000
     93       0.5151      1.00000
     94       0.5341      1.00000
     95       0.5415      1.00000
     96       0.5415      1.00000
     97       0.8475      1.00000
     98       0.9549      1.00000
     99       0.9549      1.00000
    100       1.0076      1.00000
    101       1.1051      1.00000
    102       1.1051      1.00000
    103       1.1099      1.00000
    104       1.1099      1.00000
    105       1.1830      1.00000
    106       1.1830      1.00000
    107       1.3812      1.00000
    108       1.4590      1.00000
    109       1.7781      1.00000
    110       1.7781      1.00000
    111       1.7993      1.00000
    112       1.8110      1.00000
    113       1.8198      1.00000
    114       1.8198      1.00000
    115       2.0067      1.00000
    116       2.0225      1.00000
    117       2.0225      1.00000
    118       2.0256      1.00000
    119       2.0256      1.00000
    120       2.0366      1.00000
    121       2.3099      1.00000
    122       2.3715      1.00000
    123       2.3715      1.00000
    124       2.3854      1.00000
    125       2.3854      1.00000
    126       2.4980      1.00000
    127       2.5092      1.00000
    128       2.5260      1.00000
    129       2.5260      1.00000
    130       2.5376      1.00000
    131       2.5376      1.00000
    132       2.6055      1.00000
    133       2.6055      1.00000
    134       2.6375      1.00000
    135       2.6441      1.00000
    136       2.6767      1.00000
    137       2.6767      1.00000
    138       2.8385      1.00000
    139       2.8385      1.00000
    140       2.8417      1.00000
    141       2.8548      1.00000
    142       2.8623      1.00000
    143       2.8623      1.00000
    144       3.0274      1.00000
    145       3.0654      1.00000
    146       3.0696      1.00000
    147       3.0696      1.00000
    148       3.0921      1.00000
    149       3.0921      1.00000
    150       3.1275      1.00000
    151       3.1892      1.00000
    152       3.1892      1.00000
    153       3.3756      1.00000
    154       3.3756      1.00000
    155       3.5055      1.00000
    156       3.6561      1.00000
    157       3.7242      1.00000
    158       3.7538      1.00000
    159       3.7538      1.00000
    160       3.8579      1.00000
    161       3.8579      1.00000
    162       4.0792      1.00000
    163       4.0792      1.00000
    164       4.3896      1.00000
    165       4.4125      1.00000
    166       4.4977      1.00000
    167       4.5872      1.00000
    168       4.5872      1.00000
    169       4.8416      1.00000
    170       4.8937      1.00000
    171       4.9312      1.00000
    172       4.9312      1.00000
    173       4.9991      1.00000
    174       4.9991      1.00000
    175       5.0393      1.00000
    176       5.0393      1.00000
    177       5.2151      1.00000
    178       5.2151      1.00000
    179       5.2193      1.00000
    180       5.2193      1.00000
    181       5.2326      1.00000
    182       5.2407      1.00000
    183       5.3090      1.00000
    184       5.3090      1.00000
    185       5.3513      1.00000
    186       5.3513      1.00000
    187       5.3981      1.00000
    188       5.4045      1.00000
    189       5.5441      1.00000
    190       5.5590      1.00000
    191       5.5590      1.00000
    192       5.5848      1.00000
    193       5.5848      1.00000
    194       5.6052      1.00000
    195       5.6199      1.00000
    196       5.6199      1.00000
    197       5.6352      1.00000
    198       5.6726      1.00000
    199       5.6897      1.00000
    200       5.6897      1.00000
    201       5.7448      1.00000
    202       5.7473      1.00000
    203       5.7934      1.00000
    204       5.7934      1.00000
    205       5.8428      1.00000
    206       5.8428      1.00000
    207       5.8558      1.00000
    208       5.8558      1.00000
    209       5.8602      1.00000
    210       5.9375      1.00000
    211       5.9406      1.00000
    212       5.9406      1.00000
    213       5.9469      1.00000
    214       5.9469      1.00000
    215       5.9841      1.00000
    216       6.0191      1.00000
    217       6.0479      1.00000
    218       6.0479      1.00000
    219       6.0498      1.00000
    220       6.0498      1.00000
    221       6.1010      1.00000
    222       6.2328      1.00000
    223       6.2328      1.00000
    224       6.2375      1.00000
    225       7.2043     -0.03243
    226       7.2043     -0.04935
    227       7.2179     -0.04347
    228       7.3619     -0.05592
    229       7.3619     -0.01710
    230       7.4255     -0.01861
    231       7.4256     -0.00610
    232       7.4434     -0.00421
    233       7.4434     -0.00177
    234       7.5411      0.00000
    235       7.5411      0.00000
    236       7.5891      0.00000
    237       7.6036      0.00000
    238       7.6036      0.00000
    239       7.6885      0.00000
    240       7.6885      0.00000
    241       7.6946      0.00000
    242       7.7476      0.00000
    243       7.7476      0.00000
    244       7.7539      0.00000
    245       7.8856      0.00000
    246       7.8856      0.00000
    247       7.9711      0.00000
    248       8.0448      0.00000
    249       8.1954      0.00000
    250       8.1954      0.00000
    251       8.2200      0.00000
    252       8.2611      0.00000
    253       8.2611      0.00000
    254       8.3368      0.00000
    255       8.3468      0.00000
    256       8.3468      0.00000
    257       9.2702      0.00000
    258       9.6322      0.00000
    259       9.6322      0.00000
    260       9.9638      0.00000
    261      10.1157      0.00000
    262      10.2090      0.00000
    263      10.2090      0.00000
    264      10.2965      0.00000
    265      10.3510      0.00000
    266      10.3510      0.00000
    267      10.5317      0.00000
    268      10.8782      0.00000
    269      10.8782      0.00000
    270      10.9442      0.00000
    271      10.9442      0.00000
    272      11.1695      0.00000
    273      11.3748      0.00000
    274      11.3748      0.00000
    275      11.6553      0.00000
    276      11.6553      0.00000
    277      11.7059      0.00000
    278      11.7639      0.00000
    279      11.8534      0.00000
    280      12.0054      0.00000
    281      12.0955      0.00000
    282      12.0955      0.00000
    283      12.1240      0.00000
    284      12.1240      0.00000
    285      12.3832      0.00000
    286      12.4439      0.00000
    287      12.6762      0.00000
    288      12.6762      0.00000
    289      12.8223      0.00000
    290      12.8223      0.00000
    291      13.3742      0.00000
    292      13.4312      0.00000
    293      13.4312      0.00000
    294      13.4341      0.00000
    295      13.4341      0.00000
    296      13.4524      0.00000
    297      13.5372      0.00000
    298      13.6210      0.00000
    299      13.6215      0.00000
    300      13.7314      0.00000
    301      13.7314      0.00000
    302      13.7400      0.00000
    303      13.7400      0.00000
    304      13.8835      0.00000
    305      13.8835      0.00000
    306      14.0312      0.00000
    307      14.1486      0.00000
    308      14.5777      0.00000
    309      14.5777      0.00000
    310      14.6396      0.00000
    311      14.6756      0.00000
    312      14.6756      0.00000
    313      14.6890      0.00000
    314      14.6890      0.00000
    315      14.7236      0.00000
    316      14.7236      0.00000
    317      14.8694      0.00000
    318      14.8735      0.00000
    319      14.9743      0.00000
    320      14.9743      0.00000
    321      15.0145      0.00000
    322      15.1506      0.00000
    323      15.2494      0.00000
    324      15.2494      0.00000
    325      15.3073      0.00000
    326      15.3111      0.00000
    327      15.3111      0.00000
    328      15.5281      0.00000
    329      15.6241      0.00000
    330      15.6537      0.00000
    331      15.6537      0.00000
    332      15.6817      0.00000
    333      15.6817      0.00000
    334      15.9775      0.00000
    335      15.9862      0.00000
    336      15.9862      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.503  14.495  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 14.495  24.709  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.001  -0.001   5.731   0.000   0.000  16.469   0.000   0.000
 -0.001  -0.001   0.000   5.731   0.000   0.000  16.469   0.000
 -0.001  -0.001   0.000   0.000   5.731   0.000   0.000  16.469
 pseudopotential strength for first ion, spin component:           2
  8.502  14.494  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 14.494  24.707  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.001  -0.001   5.731   0.000   0.000  16.467   0.000   0.000
 -0.001  -0.001   0.000   5.731   0.000   0.000  16.467   0.000
 -0.001  -0.001   0.000   0.000   5.731   0.000   0.000  16.467
 total augmentation occupancy for first ion, spin component:           1
  3.670  -1.018   0.012   0.012   0.007  -0.002  -0.002  -0.001
 -1.018   0.338  -0.003  -0.003   0.001   0.000   0.000   0.000
  0.012  -0.003   1.212  -0.022  -0.018  -0.086   0.001   0.001
  0.012  -0.003  -0.022   1.212  -0.018   0.001  -0.086   0.001
  0.007   0.001  -0.018  -0.018   1.216   0.001   0.001  -0.086
 -0.002   0.000  -0.086   0.001   0.001   0.007  -0.000  -0.000
 -0.002   0.000   0.001  -0.086   0.001  -0.000   0.007  -0.000
 -0.001   0.000   0.001   0.001  -0.086  -0.000  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.021  -0.008  -0.003  -0.003   0.001   0.000   0.000  -0.000
 -0.008   0.004  -0.001  -0.001   0.001   0.000   0.000  -0.000
 -0.003  -0.001   0.009   0.002  -0.004  -0.000  -0.000   0.000
 -0.003  -0.001   0.002   0.009  -0.004  -0.000  -0.000   0.000
  0.001   0.001  -0.004  -0.004   0.012   0.000   0.000  -0.001
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.388   0.358   0.000   0.746
    2        0.388   0.358   0.000   0.746
    3        0.387   0.359   0.000   0.746
    4        0.387   0.360   0.000   0.747
    5        0.387   0.360   0.000   0.747
    6        0.387   0.359   0.000   0.746
    7        0.381   0.318   0.000   0.699
    8        0.422   6.533   7.373  14.329
    9        0.419   6.520   7.392  14.331
   10        0.419   6.520   7.385  14.324
   11        0.415   6.516   7.422  14.354
   12        0.393   6.455   7.377  14.225
   13        0.419   6.520   7.385  14.324
   14        0.422   6.532   7.422  14.377
   15        0.418   6.520   7.476  14.414
   16        0.419   6.520   7.392  14.331
   17        0.422   6.533   7.443  14.398
   18        0.422   6.533   7.373  14.329
   19        0.392   6.459   7.379  14.230
   20        0.422   6.532   7.422  14.377
   21        0.422   6.533   7.443  14.398
   22        0.418   6.520   7.476  14.414
   23        0.391   6.463   7.459  14.313
   24        1.343   2.343   0.000   3.686
   25        1.328   2.385   0.000   3.713
   26        1.358   2.298   0.000   3.657
   27        1.328   2.379   0.000   3.707
   28        1.342   2.337   0.000   3.680
   29        1.328   2.384   0.000   3.712
   30        1.344   2.361   0.000   3.705
   31        1.358   2.298   0.000   3.657
   32        1.326   2.388   0.000   3.714
   33        1.327   2.389   0.000   3.715
   34        1.326   2.388   0.000   3.714
   35        1.328   2.386   0.000   3.714
   36        1.328   2.379   0.000   3.707
   37        1.343   2.343   0.000   3.686
   38        1.329   2.385   0.000   3.715
   39        1.326   2.388   0.000   3.714
   40        1.328   2.384   0.000   3.712
   41        1.327   2.388   0.000   3.715
   42        1.327   2.389   0.000   3.716
   43        1.342   2.337   0.000   3.680
   44        1.328   2.386   0.000   3.714
   45        1.326   2.388   0.000   3.714
   46        1.328   2.393   0.000   3.722
   47        1.327   2.389   0.000   3.716
   48        1.328   2.393   0.000   3.721
   49        1.327   2.388   0.000   3.715
   50        1.328   2.385   0.000   3.713
   51        1.327   2.389   0.000   3.715
   52        1.344   2.361   0.000   3.705
   53        1.329   2.385   0.000   3.715
   54        1.328   2.393   0.000   3.721
   55        1.328   2.393   0.000   3.722
--------------------------------------------------
tot         51.977 182.653 118.620 353.251
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.002   0.003   0.000   0.005
    2        0.002   0.003   0.000   0.005
    3        0.001   0.003   0.000   0.004
    4        0.002   0.004   0.000   0.006
    5        0.002   0.004   0.000   0.006
    6        0.001   0.003   0.000   0.004
    7        0.019   0.028   0.000   0.047
    8       -0.000   0.000   0.015   0.015
    9       -0.000   0.000   0.040   0.040
   10       -0.000   0.000   0.048   0.049
   11        0.001   0.001   0.266   0.268
   12        0.004   0.005   0.564   0.573
   13       -0.000   0.000   0.048   0.049
   14       -0.000  -0.000   0.022   0.021
   15       -0.000   0.000   0.063   0.063
   16       -0.000   0.000   0.040   0.040
   17       -0.000  -0.000   0.039   0.038
   18       -0.000   0.000   0.015   0.015
   19        0.004   0.007   0.563   0.574
   20       -0.000  -0.000   0.022   0.021
   21       -0.000  -0.000   0.039   0.038
   22       -0.000   0.000   0.063   0.063
   23        0.004   0.008   0.656   0.669
   24        0.006   0.007   0.000   0.014
   25        0.003  -0.002   0.000   0.000
   26        0.000  -0.005   0.000  -0.004
   27        0.003  -0.006   0.000  -0.003
   28        0.005   0.004   0.000   0.009
   29        0.003  -0.002   0.000   0.001
   30        0.007   0.023   0.000   0.030
   31        0.000  -0.005   0.000  -0.004
   32        0.002  -0.006   0.000  -0.003
   33        0.002  -0.006   0.000  -0.004
   34        0.002  -0.005   0.000  -0.003
   35        0.001  -0.000   0.000   0.001
   36        0.003  -0.006   0.000  -0.003
   37        0.006   0.007   0.000   0.014
   38        0.001  -0.001   0.000   0.000
   39        0.002  -0.005   0.000  -0.003
   40        0.003  -0.002   0.000   0.001
   41        0.001  -0.000   0.000   0.000
   42        0.003  -0.006   0.000  -0.004
   43        0.005   0.004   0.000   0.009
   44        0.001  -0.000   0.000   0.001
   45        0.002  -0.006   0.000  -0.003
   46        0.003  -0.003   0.000   0.001
   47        0.003  -0.006   0.000  -0.004
   48        0.003  -0.003   0.000   0.000
   49        0.001  -0.000   0.000   0.000
   50        0.003  -0.002   0.000   0.000
   51        0.002  -0.006   0.000  -0.004
   52        0.007   0.023   0.000   0.030
   53        0.001  -0.001   0.000   0.000
   54        0.003  -0.003   0.000   0.000
   55        0.003  -0.003   0.000   0.001
--------------------------------------------------
tot          0.130   0.047   2.503   2.680
 
    CHARGE:  cpu time    0.5080: real time    0.5113
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    2.1034: real time    2.1165
    STRESS:  cpu time    6.1465: real time    6.1860
    FORCOR:  cpu time    0.0871: real time    0.0875
    FORHAR:  cpu time    0.0203: real time    0.0203
    MIXING:  cpu time    0.0033: real time    0.0033
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1269.90712  1269.90712  1269.90712
  Ewald   -9892.18115 -9892.18115 -9892.18115   318.14673  -318.14673   318.14673
  Hartree  7585.74001  7585.74001  7585.74001   207.51462  -207.51462   207.51462
  E(xc)   -2320.46818 -2320.46818 -2320.46818     0.18389    -0.18389     0.18389
  Local   -5073.26801 -5073.26801 -5073.26801  -519.37438   519.37438  -519.37438
  n-local  1920.75792  1925.74595  1930.57808     0.83785    -0.33471     0.48682
  augment  1768.77561  1768.77561  1768.77561    -1.71024     1.71024    -1.71024
  Kinetic  4723.89058  4739.48219  4744.17570    -6.61873     7.99104    -7.50036
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04889     0.04889     0.04889    -2.05630     2.05630    -2.05630
  in kB       0.08846     0.08846     0.08846    -3.72060     3.72060    -3.72060
  external pressure =        0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      885.49
      direct lattice vectors                 reciprocal lattice vectors
     9.602725095  0.000000000  0.000000000     0.104137106  0.000000000  0.000000000
     0.000000000  9.602725095  0.000000000     0.000000000  0.104137106  0.000000000
     0.000000000  0.000000000  9.602725095     0.000000000  0.000000000  0.104137106

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.199E+01 -.132E+01 -.132E+01   0.220E+01 0.148E+01 0.148E+01   -.177E+00 -.146E+00 -.146E+00   -.110E-02 -.614E-03 -.614E-03
   0.199E+01 0.132E+01 0.132E+01   -.220E+01 -.148E+01 -.148E+01   0.177E+00 0.146E+00 0.146E+00   0.110E-02 0.614E-03 0.614E-03
   0.132E+01 -.132E+01 0.199E+01   -.148E+01 0.148E+01 -.220E+01   0.146E+00 -.146E+00 0.177E+00   0.614E-03 -.614E-03 0.110E-02
   0.132E+01 0.199E+01 -.132E+01   -.148E+01 -.220E+01 0.148E+01   0.146E+00 0.177E+00 -.146E+00   0.614E-03 0.110E-02 -.614E-03
   -.132E+01 -.199E+01 0.132E+01   0.148E+01 0.220E+01 -.148E+01   -.146E+00 -.177E+00 0.146E+00   -.614E-03 -.110E-02 0.614E-03
   -.132E+01 0.132E+01 -.199E+01   0.148E+01 -.148E+01 0.220E+01   -.146E+00 0.146E+00 -.177E+00   -.614E-03 0.614E-03 -.110E-02
   -.164E-12 0.769E-12 -.105E-11   0.435E-13 0.426E-13 0.178E-14   0.140E-25 -.178E-25 0.416E-25   -.575E-12 -.309E-13 0.291E-12
   0.820E-07 0.267E+02 -.267E+02   0.160E-13 -.254E+02 0.254E+02   -.146E-19 -.132E+01 0.132E+01   0.241E-12 -.858E-04 0.858E-04
   -.344E+02 -.151E+02 0.344E+02   0.345E+02 0.125E+02 -.345E+02   -.193E+00 0.262E+01 0.193E+00   -.476E-02 0.959E-02 0.476E-02
   0.344E+02 -.344E+02 0.151E+02   -.345E+02 0.345E+02 -.125E+02   0.193E+00 -.193E+00 -.262E+01   0.476E-02 -.476E-02 -.959E-02
   -.993E-11 0.414E-10 0.664E-11   0.107E-13 0.684E-13 0.391E-13   0.891E-25 0.171E-24 -.295E-24   -.201E-11 0.182E-11 0.177E-11
   0.302E-11 -.558E-12 0.195E-10   -.135E-12 -.782E-13 -.604E-13   -.119E-25 0.796E-25 -.128E-25   0.124E-12 0.872E-13 -.119E-11
   -.344E+02 0.344E+02 -.151E+02   0.345E+02 -.345E+02 0.125E+02   -.193E+00 0.193E+00 0.262E+01   -.476E-02 0.476E-02 0.959E-02
   -.267E+02 0.454E-07 -.267E+02   0.254E+02 -.955E-14 0.254E+02   0.132E+01 -.137E-18 0.132E+01   0.858E-04 -.105E-12 0.858E-04
   0.151E+02 0.344E+02 0.344E+02   -.125E+02 -.345E+02 -.345E+02   -.262E+01 0.193E+00 0.193E+00   -.959E-02 0.476E-02 0.476E-02
   0.344E+02 0.151E+02 -.344E+02   -.345E+02 -.125E+02 0.345E+02   0.193E+00 -.262E+01 -.193E+00   0.476E-02 -.959E-02 -.476E-02
   -.267E+02 -.267E+02 0.116E-04   0.254E+02 0.254E+02 0.249E-13   0.132E+01 0.132E+01 -.935E-19   0.858E-04 0.858E-04 0.212E-11
   -.820E-07 -.267E+02 0.267E+02   0.409E-13 0.254E+02 -.254E+02   0.444E-19 0.132E+01 -.132E+01   -.124E-11 0.858E-04 -.858E-04
   0.292E-11 0.328E-11 0.177E-10   -.185E-12 -.150E-12 -.906E-13   -.333E-25 -.269E-25 0.337E-25   -.834E-12 0.563E-12 -.921E-12
   0.267E+02 -.454E-07 0.267E+02   -.254E+02 -.101E-12 -.254E+02   -.132E+01 0.189E-18 -.132E+01   -.858E-04 -.155E-11 -.858E-04
   0.267E+02 0.267E+02 -.116E-04   -.254E+02 -.254E+02 0.995E-13   -.132E+01 -.132E+01 -.394E-18   -.858E-04 -.858E-04 -.232E-11
   -.151E+02 -.344E+02 -.344E+02   0.125E+02 0.345E+02 0.345E+02   0.262E+01 -.193E+00 -.193E+00   0.959E-02 -.476E-02 -.476E-02
   0.832E-11 0.303E-10 0.348E-10   0.265E-12 0.959E-13 -.853E-13   -.144E-25 0.628E-26 0.135E-25   0.404E-11 0.138E-12 0.352E-11
   -.211E+03 -.156E+03 0.211E+03   0.213E+03 0.157E+03 -.213E+03   -.209E+01 -.729E+00 0.209E+01   -.641E-03 -.359E-03 0.641E-03
   0.194E+03 -.194E+03 0.197E+03   -.194E+03 0.194E+03 -.197E+03   0.118E-01 -.118E-01 -.162E+00   -.246E-02 0.246E-02 0.342E-02
   0.218E+03 -.218E+03 -.218E+03   -.221E+03 0.221E+03 0.221E+03   0.332E+01 -.332E+01 -.332E+01   -.687E-03 0.687E-03 0.687E-03
   -.197E+03 -.194E+03 -.194E+03   0.197E+03 0.194E+03 0.194E+03   0.162E+00 -.118E-01 -.118E-01   -.342E-02 0.246E-02 0.246E-02
   -.211E+03 0.211E+03 -.156E+03   0.213E+03 -.213E+03 0.157E+03   -.209E+01 0.209E+01 -.729E+00   -.641E-03 0.641E-03 -.359E-03
   0.194E+03 0.197E+03 -.194E+03   -.194E+03 -.197E+03 0.194E+03   0.118E-01 -.162E+00 -.118E-01   -.246E-02 0.342E-02 0.246E-02
   0.156E+03 0.211E+03 0.211E+03   -.157E+03 -.213E+03 -.213E+03   0.729E+00 0.209E+01 0.209E+01   0.359E-03 0.641E-03 0.641E-03
   -.218E+03 0.218E+03 0.218E+03   0.221E+03 -.221E+03 -.221E+03   -.332E+01 0.332E+01 0.332E+01   0.687E-03 -.687E-03 -.687E-03
   -.184E+03 -.180E+03 0.192E+03   0.184E+03 0.179E+03 -.192E+03   -.568E-01 0.307E+00 -.337E+00   0.124E-02 0.130E-02 -.654E-03
   -.180E+03 -.192E+03 -.184E+03   0.179E+03 0.192E+03 0.184E+03   0.307E+00 0.337E+00 -.568E-01   0.130E-02 0.654E-03 0.124E-02
   -.184E+03 0.192E+03 -.180E+03   0.184E+03 -.192E+03 0.179E+03   -.568E-01 -.337E+00 0.307E+00   0.124E-02 -.654E-03 0.130E-02
   -.187E+03 0.187E+03 0.187E+03   0.187E+03 -.186E+03 -.187E+03   -.185E+00 -.677E+00 0.185E+00   0.290E-02 0.494E-02 -.290E-02
   0.197E+03 0.194E+03 0.194E+03   -.197E+03 -.194E+03 -.194E+03   -.162E+00 0.118E-01 0.118E-01   0.342E-02 -.246E-02 -.246E-02
   0.211E+03 0.156E+03 -.211E+03   -.213E+03 -.157E+03 0.213E+03   0.209E+01 0.729E+00 -.209E+01   0.641E-03 0.359E-03 -.641E-03
   0.187E+03 -.187E+03 -.187E+03   -.186E+03 0.187E+03 0.187E+03   -.677E+00 -.185E+00 -.185E+00   0.494E-02 0.290E-02 0.290E-02
   0.184E+03 -.192E+03 0.180E+03   -.184E+03 0.192E+03 -.179E+03   0.568E-01 0.337E+00 -.307E+00   -.124E-02 0.654E-03 -.130E-02
   -.194E+03 -.197E+03 0.194E+03   0.194E+03 0.197E+03 -.194E+03   -.118E-01 0.162E+00 0.118E-01   0.246E-02 -.342E-02 -.246E-02
   -.187E+03 0.187E+03 0.187E+03   0.187E+03 -.187E+03 -.186E+03   -.185E+00 0.185E+00 -.677E+00   0.290E-02 -.290E-02 0.494E-02
   0.180E+03 0.184E+03 0.192E+03   -.179E+03 -.184E+03 -.192E+03   -.307E+00 0.568E-01 -.337E+00   -.130E-02 -.124E-02 -.654E-03
   0.211E+03 -.211E+03 0.156E+03   -.213E+03 0.213E+03 -.157E+03   0.209E+01 -.209E+01 0.729E+00   0.641E-03 -.641E-03 0.359E-03
   0.187E+03 -.187E+03 -.187E+03   -.187E+03 0.186E+03 0.187E+03   0.185E+00 0.677E+00 -.185E+00   -.290E-02 -.494E-02 0.290E-02
   0.184E+03 0.180E+03 -.192E+03   -.184E+03 -.179E+03 0.192E+03   0.568E-01 -.307E+00 0.337E+00   -.124E-02 -.130E-02 0.654E-03
   -.192E+03 0.184E+03 -.180E+03   0.192E+03 -.184E+03 0.179E+03   0.337E+00 0.568E-01 0.307E+00   0.654E-03 -.124E-02 0.130E-02
   -.180E+03 -.184E+03 -.192E+03   0.179E+03 0.184E+03 0.192E+03   0.307E+00 -.568E-01 0.337E+00   0.130E-02 0.124E-02 0.654E-03
   -.192E+03 -.180E+03 0.184E+03   0.192E+03 0.179E+03 -.184E+03   0.337E+00 0.307E+00 0.568E-01   0.654E-03 0.130E-02 -.124E-02
   0.187E+03 -.187E+03 -.187E+03   -.187E+03 0.187E+03 0.186E+03   0.185E+00 -.185E+00 0.677E+00   -.290E-02 0.290E-02 -.494E-02
   -.194E+03 0.194E+03 -.197E+03   0.194E+03 -.194E+03 0.197E+03   -.118E-01 0.118E-01 0.162E+00   0.246E-02 -.246E-02 -.342E-02
   0.180E+03 0.192E+03 0.184E+03   -.179E+03 -.192E+03 -.184E+03   -.307E+00 -.337E+00 0.568E-01   -.130E-02 -.654E-03 -.124E-02
   -.156E+03 -.211E+03 -.211E+03   0.157E+03 0.213E+03 0.213E+03   -.729E+00 -.209E+01 -.209E+01   -.359E-03 -.641E-03 -.641E-03
   -.187E+03 0.187E+03 0.187E+03   0.186E+03 -.187E+03 -.187E+03   0.677E+00 0.185E+00 0.185E+00   -.494E-02 -.290E-02 -.290E-02
   0.192E+03 0.180E+03 -.184E+03   -.192E+03 -.179E+03 0.184E+03   -.337E+00 -.307E+00 -.568E-01   -.654E-03 -.130E-02 0.124E-02
   0.192E+03 -.184E+03 0.180E+03   -.192E+03 0.184E+03 -.179E+03   -.337E+00 -.568E-01 -.307E+00   -.654E-03 0.124E-02 -.130E-02
 -----------------------------------------------------------------------------------------------
   -.246E-10 0.406E-10 -.141E-09   -.284E-13 0.284E-13 -.966E-12   0.611E-15 -.215E-15 -.167E-15   0.753E-11 0.173E-11 0.583E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01256      0.00640      0.00640         0.028974      0.015546      0.015546
      2.38812      7.19564      7.19564        -0.028974     -0.015546     -0.015546
      4.79496      0.00640      4.78880        -0.015546      0.015546     -0.028974
      4.79496      4.78880      0.00640        -0.015546     -0.028974      0.015546
      7.20845      2.41324      7.19564         0.015546      0.028974     -0.015546
      7.20845      7.19564      2.41324         0.015546     -0.015546      0.028974
      1.20034      3.60102      3.60102         0.000000     -0.000000      0.000000
      1.20034      1.19178      6.01026         0.000000     -0.008539      0.008539
      8.38407      8.38202      6.02002        -0.019185      0.010489      0.019185
      3.61933      1.18203      8.42275         0.019185     -0.019185     -0.010489
      6.00170      8.40238      8.40238         0.000000     -0.000000      0.000000
      1.20034      3.60102      8.40238         0.000000     -0.000000      0.000000
      8.38407      6.02002      8.38202        -0.019185      0.019185      0.010489
      3.60958      3.60102      6.01026         0.008539     -0.000000      0.008539
      6.02207      6.02002      6.02002        -0.010489      0.019185      0.019185
      3.61933      8.42275      1.18203         0.019185     -0.010489     -0.019185
      3.60958      6.01026      3.60102         0.008539      0.008539      0.000000
      1.20034      6.01026      1.19178         0.000000      0.008539     -0.008539
      1.20034      8.40238      3.60102         0.000000     -0.000000      0.000000
      8.39383      3.60102      1.19178        -0.008539     -0.000000     -0.008539
      8.39383      1.19178      3.60102        -0.008539     -0.008539      0.000000
      5.98134      1.18203      1.18203         0.010489     -0.019185     -0.019185
      6.00170      3.60102      3.60102         0.000000     -0.000000      0.000000
      1.03569      1.18363      3.76568        -0.009535     -0.027402      0.009535
      6.13036      8.27373      6.13667        -0.020331      0.020331     -0.000325
      3.75109      1.05027      1.05027         0.023553     -0.023553     -0.023553
      8.26742      8.27373      8.27373         0.000325      0.020331      0.020331
      1.03569      3.76568      1.18363        -0.009535      0.009535     -0.027402
      6.13036      6.13667      8.27373        -0.020331     -0.000325      0.020331
      3.61774      3.76568      3.76568         0.027402      0.009535      0.009535
      8.25231      6.15177      6.15177        -0.023553      0.023553      0.023553
      1.06117      5.86317      8.52286        -0.013471     -0.005393     -0.001164
      3.46249      8.28191      3.46185        -0.005393      0.001164     -0.013471
      1.06117      8.52286      5.86317        -0.013471     -0.001164     -0.005393
      3.47061      6.12589      1.33075         0.007371      0.007958     -0.007371
      3.73599      8.53104      8.53104        -0.000325     -0.020331     -0.020331
      1.36500      6.01842      3.43637         0.009535      0.027402     -0.009535
      3.72521      5.87129      5.87129         0.007958      0.007371      0.007371
      1.33951      8.28191      1.33887         0.013471      0.001164      0.005393
      5.87305      1.06538      8.53104         0.020331      0.000325     -0.020331
      3.47061      1.33075      6.12589         0.007371     -0.007371      0.007958
      8.54091      3.74019      8.52286         0.005393      0.013471     -0.001164
      1.36500      3.43637      6.01842         0.009535     -0.009535      0.027402
      8.53280      1.07616      5.87129        -0.007371     -0.007958      0.007371
      1.33951      1.33887      8.28191         0.013471      0.005393      0.001164
      5.88123      3.74019      5.86317         0.001164      0.013471     -0.005393
      3.46249      3.46185      8.28191        -0.005393     -0.013471      0.001164
      5.88123      5.86317      3.74019         0.001164     -0.005393      0.013471
      8.53280      5.87129      1.07616        -0.007371      0.007371     -0.007958
      5.87305      8.53104      1.06538         0.020331     -0.020331      0.000325
      8.54091      8.52286      3.74019         0.005393     -0.001164      0.013471
      8.38567      3.43637      3.43637        -0.027402     -0.009535     -0.009535
      8.27820      1.33075      1.33075        -0.007958     -0.007371     -0.007371
      6.12218      1.33887      3.46185        -0.001164      0.005393     -0.013471
      6.12218      3.46185      1.33887        -0.001164     -0.013471      0.005393
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.98362027 eV

  energy  without entropy=     -299.98362027  energy(sigma->0) =     -299.98362027
 
 d Force = 0.4869221E-02[ 0.269E-02, 0.705E-02]  d Energy = 0.5348989E-02-0.480E-03
 d Force = 0.2631450E+01[ 0.259E+01, 0.268E+01]  d Ewald  = 0.2631500E+01-0.496E-04


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


    POTLOK:  cpu time    0.1020: real time    0.1025


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.005349  1 .order   -0.004869   -0.007047   -0.002692
  (g-gl).g = 0.425E-02      g.g   = 0.567E-02  gl.gl    = 0.896E-01
 g(Force)  = 0.567E-02   g(Stress)= 0.000E+00 ortho     =-0.219E-03
 gamma     =   0.04748
 trial     =   1.24561
 opt step  =   1.65541  (harmonic =   2.01536) maximal distance =0.00462435
 next E    =  -299.984080   (d E  =  -0.00581)


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


    WAVPRE:  cpu time    0.0202: real time    0.0389
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.9145: real time    0.9202
     LOOP+:  cpu time  115.2510: real time  116.0437


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


    POTLOK:  cpu time    0.0928: real time    0.1055
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   11.8531: real time   11.9267
 BZINTS: Fermi energy:  6.930882;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.326867
       DOS:  cpu time    0.0055: real time    0.0055
    CHARGE:  cpu time    0.5077: real time    0.5108
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   12.4743: real time   12.5638

 eigenvalue-minimisations  :  7680
 total energy-change (2. order) : 0.3015286E-02  (-0.8891237E-02)
 number of electron     452.9999758 magnetization       3.0810345
 augmentation part      132.0076403 magnetization       2.0473651

 Broyden mixing:
  rms(total) = 0.16809E-01    rms(broyden)= 0.16702E-01
  rms(prec ) = 0.17650E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29677.22575380
  -Hartree energ DENC   =    -22756.24036339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52707401
  PAW double counting   =     63218.56825557   -66062.83350639
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.78229615
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98060809 eV

  energy without entropy =     -299.98060809  energy(sigma->0) =     -299.98060809


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




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


    POTLOK:  cpu time    0.0913: real time    0.0965
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    9.4115: real time    9.4717
 BZINTS: Fermi energy:  6.930413;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327104
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5443: real time    0.5478
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time   10.0674: real time   10.1364

 eigenvalue-minimisations  :  5856
 total energy-change (2. order) :-0.3634097E-02  (-0.3686157E-02)
 number of electron     452.9999758 magnetization       3.0802786
 augmentation part      132.0142801 magnetization       2.0464165

 Broyden mixing:
  rms(total) = 0.92066E-02    rms(broyden)= 0.91980E-02
  rms(prec ) = 0.10560E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7217
  0.7217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29677.22575380
  -Hartree energ DENC   =    -22756.09724538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52230688
  PAW double counting   =     63219.06633457   -66063.30308305
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.95278347
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98424219 eV

  energy without entropy =     -299.98424219  energy(sigma->0) =     -299.98424219


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




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


    POTLOK:  cpu time    0.0931: real time    0.0978
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   11.3559: real time   11.4251
 BZINTS: Fermi energy:  6.931393;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.326527
       DOS:  cpu time    0.0047: real time    0.0048
    CHARGE:  cpu time    0.5105: real time    0.5137
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   11.9796: real time   12.0568

 eigenvalue-minimisations  :  7248
 total energy-change (2. order) :-0.2581907E-03  (-0.1342554E-03)
 number of electron     452.9999758 magnetization       3.0801654
 augmentation part      132.0034156 magnetization       2.0458547

 Broyden mixing:
  rms(total) = 0.11614E-01    rms(broyden)= 0.11610E-01
  rms(prec ) = 0.15751E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4866
  0.6922  0.2810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29677.22575380
  -Hartree energ DENC   =    -22756.36332282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53040935
  PAW double counting   =     63218.89027883   -66063.17792524
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.64416875
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98450038 eV

  energy without entropy =     -299.98450038  energy(sigma->0) =     -299.98450038


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




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


    POTLOK:  cpu time    0.0964: real time    0.0971
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.3498: real time   10.4154
 BZINTS: Fermi energy:  6.931017;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327330
       DOS:  cpu time    0.0043: real time    0.0043
    CHARGE:  cpu time    0.5090: real time    0.5124
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   10.9749: real time   11.0447

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) : 0.3337168E-04  (-0.3798389E-04)
 number of electron     452.9999758 magnetization       3.0796177
 augmentation part      132.0079620 magnetization       2.0458473

 Broyden mixing:
  rms(total) = 0.62883E-02    rms(broyden)= 0.62837E-02
  rms(prec ) = 0.73867E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6821
  0.9316  0.9316  0.1831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29677.22575380
  -Hartree energ DENC   =    -22756.24518792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52703981
  PAW double counting   =     63218.62014180   -66062.88639857
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.78029039
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98446700 eV

  energy without entropy =     -299.98446700  energy(sigma->0) =     -299.98446700


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




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


    POTLOK:  cpu time    0.0947: real time    0.0966
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.3471: real time   10.4124
 BZINTS: Fermi energy:  6.929991;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.326449
       DOS:  cpu time    0.0042: real time    0.0042
    CHARGE:  cpu time    0.5090: real time    0.5124
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   10.9706: real time   11.0413

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) : 0.3763722E-03  (-0.1477952E-04)
 number of electron     452.9999758 magnetization       3.0791472
 augmentation part      132.0169833 magnetization       2.0453540

 Broyden mixing:
  rms(total) = 0.70998E-02    rms(broyden)= 0.70974E-02
  rms(prec ) = 0.96682E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6695
  1.1263  1.1263  0.1731  0.2524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29677.22575380
  -Hartree energ DENC   =    -22756.00996180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52056775
  PAW double counting   =     63217.81738879   -66062.04070264
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.05161100
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98409063 eV

  energy without entropy =     -299.98409063  energy(sigma->0) =     -299.98409063


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




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


    POTLOK:  cpu time    0.0907: real time    0.0969
    SETDIJ:  cpu time    0.0131: real time    0.0132
     EDDAV:  cpu time   10.0341: real time   10.0988
 BZINTS: Fermi energy:  6.930594;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327154
       DOS:  cpu time    0.0050: real time    0.0050
    CHARGE:  cpu time    0.5084: real time    0.5116
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   10.6540: real time   10.7282

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) :-0.3882824E-03  (-0.1200719E-04)
 number of electron     452.9999758 magnetization       3.0788711
 augmentation part      132.0138911 magnetization       2.0446846

 Broyden mixing:
  rms(total) = 0.34917E-02    rms(broyden)= 0.34879E-02
  rms(prec ) = 0.43497E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7451
  1.3856  1.3856  0.5769  0.2086  0.1688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29677.22575380
  -Hartree energ DENC   =    -22756.10435504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52337667
  PAW double counting   =     63217.58881489   -66061.82796068
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.94458302
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98447891 eV

  energy without entropy =     -299.98447891  energy(sigma->0) =     -299.98447891


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




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


    POTLOK:  cpu time    0.0905: real time    0.0951
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    8.3453: real time    8.4031
 BZINTS: Fermi energy:  6.931357;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327179
       DOS:  cpu time    0.0044: real time    0.0045
    CHARGE:  cpu time    0.5074: real time    0.5105
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    8.9637: real time    9.0292

 eigenvalue-minimisations  :  4944
 total energy-change (2. order) :-0.1780225E-04  (-0.4185303E-05)
 number of electron     452.9999758 magnetization       3.0782351
 augmentation part      132.0045160 magnetization       2.0452668

 Broyden mixing:
  rms(total) = 0.27086E-02    rms(broyden)= 0.27075E-02
  rms(prec ) = 0.36512E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  2.1831  1.1099  0.7990  0.2833  0.1999  0.1670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29677.22575380
  -Hartree energ DENC   =    -22756.35165102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53045627
  PAW double counting   =     63217.71577578   -66061.99871271
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.66059329
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98449672 eV

  energy without entropy =     -299.98449672  energy(sigma->0) =     -299.98449672


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0902: real time    0.0970
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    8.0799: real time    8.1326
 BZINTS: Fermi energy:  6.930957;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.326850
       DOS:  cpu time    0.0051: real time    0.0051
    CHARGE:  cpu time    0.5111: real time    0.5143
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    8.7024: real time    8.7652

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) : 0.2212633E-03  (-0.5127520E-05)
 number of electron     452.9999758 magnetization       3.0781856
 augmentation part      132.0068643 magnetization       2.0435775

 Broyden mixing:
  rms(total) = 0.32317E-02    rms(broyden)= 0.32301E-02
  rms(prec ) = 0.45960E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7318
  2.3788  1.0210  0.8662  0.3253  0.2085  0.1709  0.1521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29677.22575380
  -Hartree energ DENC   =    -22756.27500989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52819641
  PAW double counting   =     63217.47258071   -66061.74231152
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.74795943
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98427545 eV

  energy without entropy =     -299.98427545  energy(sigma->0) =     -299.98427545


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.0966
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    5.9468: real time    5.9850
 BZINTS: Fermi energy:  6.930917;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327098
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5106: real time    0.5138
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    6.5714: real time    6.6159

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.1775348E-03  (-0.2235563E-05)
 number of electron     452.9999758 magnetization       3.0780321
 augmentation part      132.0092258 magnetization       2.0444079

 Broyden mixing:
  rms(total) = 0.48436E-03    rms(broyden)= 0.48065E-03
  rms(prec ) = 0.52734E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7343
  2.4937  0.9224  0.8067  0.8067  0.3236  0.2036  0.1691  0.1488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29677.22575380
  -Hartree energ DENC   =    -22756.21783151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52660760
  PAW double counting   =     63217.32853490   -66061.58767534
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.81431690
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98445299 eV

  energy without entropy =     -299.98445299  energy(sigma->0) =     -299.98445299


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0906: real time    0.0971
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    5.8203: real time    5.8576
 BZINTS: Fermi energy:  6.930895;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327086
       DOS:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    5.9283: real time    5.9721

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.9754251E-05  (-0.1283809E-06)
 number of electron     452.9999758 magnetization       3.0780321
 augmentation part      132.0092258 magnetization       2.0444079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29677.22575380
  -Hartree energ DENC   =    -22756.21397814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52657676
  PAW double counting   =     63217.19158338   -66061.44966087
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.81919263
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98444323 eV

  energy without entropy =     -299.98444323  energy(sigma->0) =     -299.98444323


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406  0.9804  0.9698
  (the norm of the test charge is              1.0000)
       1 -74.4693       2 -74.4693       3 -74.4693       4 -74.4693       5 -74.4693
       6 -74.4693       7 -74.0955       8 -66.6274       9 -66.6038      10 -66.6038
      11 -66.6936      12 -66.3695      13 -66.6038      14 -66.6274      15 -66.6038
      16 -66.6038      17 -66.6274      18 -66.6274      19 -66.3695      20 -66.6274
      21 -66.6274      22 -66.6038      23 -66.3695      24 -85.2138      25 -85.6459
      26 -85.1195      27 -85.6459      28 -85.2138      29 -85.6459      30 -85.2138
      31 -85.1195      32 -85.4802      33 -85.4802      34 -85.4802      35 -85.5181
      36 -85.6459      37 -85.2138      38 -85.5181      39 -85.4802      40 -85.6459
      41 -85.5181      42 -85.4802      43 -85.2138      44 -85.5181      45 -85.4802
      46 -85.4802      47 -85.4802      48 -85.4802      49 -85.5181      50 -85.6459
      51 -85.4802      52 -85.2138      53 -85.5181      54 -85.4802      55 -85.4802
 
 
 
 E-fermi :   6.9309     XC(G=0): -10.6605     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.8913      1.00000
      2     -51.8913      1.00000
      3     -51.8464      1.00000
      4     -51.7884      1.00000
      5     -51.7884      1.00000
      6     -51.7884      1.00000
      7     -51.7784      1.00000
      8     -51.7784      1.00000
      9     -51.7784      1.00000
     10     -51.6844      1.00000
     11     -51.6833      1.00000
     12     -51.6833      1.00000
     13     -51.6813      1.00000
     14     -51.6813      1.00000
     15     -51.6802      1.00000
     16     -51.6760      1.00000
     17     -51.6760      1.00000
     18     -51.6759      1.00000
     19     -51.6759      1.00000
     20     -51.6745      1.00000
     21     -51.6742      1.00000
     22     -51.6741      1.00000
     23     -51.6730      1.00000
     24     -51.6730      1.00000
     25     -51.6726      1.00000
     26     -51.6722      1.00000
     27     -51.6722      1.00000
     28     -51.6722      1.00000
     29     -51.6716      1.00000
     30     -51.6686      1.00000
     31     -51.6686      1.00000
     32     -51.6686      1.00000
     33     -51.6686      1.00000
     34     -51.6602      1.00000
     35     -51.6598      1.00000
     36     -51.6598      1.00000
     37     -51.6595      1.00000
     38     -51.6595      1.00000
     39     -51.6594      1.00000
     40     -51.6336      1.00000
     41     -51.6335      1.00000
     42     -51.6330      1.00000
     43     -51.6330      1.00000
     44     -51.6330      1.00000
     45     -51.6330      1.00000
     46     -51.6194      1.00000
     47     -51.6194      1.00000
     48     -51.6193      1.00000
     49      -8.7683      1.00000
     50      -7.9649      1.00000
     51      -7.8841      1.00000
     52      -7.8841      1.00000
     53      -7.8638      1.00000
     54      -7.7862      1.00000
     55      -7.7862      1.00000
     56      -7.1720      1.00000
     57      -6.9130      1.00000
     58      -6.9079      1.00000
     59      -6.9079      1.00000
     60      -6.9045      1.00000
     61      -6.9045      1.00000
     62      -6.7719      1.00000
     63      -6.7719      1.00000
     64      -6.7168      1.00000
     65      -6.7096      1.00000
     66      -6.7096      1.00000
     67      -6.4914      1.00000
     68      -6.4914      1.00000
     69      -6.4889      1.00000
     70      -6.4598      1.00000
     71      -6.3610      1.00000
     72      -6.3610      1.00000
     73      -6.1810      1.00000
     74      -6.1703      1.00000
     75      -6.1429      1.00000
     76      -6.1429      1.00000
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     80      -5.7985      1.00000
     81      -1.5820      1.00000
     82      -0.7271      1.00000
     83      -0.4475      1.00000
     84      -0.2438      1.00000
     85      -0.2438      1.00000
     86       0.0751      1.00000
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     98       0.9374      1.00000
     99       1.0506      1.00000
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    227       6.4196      1.14374
    228       6.4910      1.24272
    229       6.5722      1.37318
    230       6.5722      1.03487
    231       6.7277      0.55049
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    234       6.9586      0.00000
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    264      11.0011      0.00000
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    266      11.0591      0.00000
    267      11.1816      0.00000
    268      11.1877      0.00000
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    270      11.4571      0.00000
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    333      15.5812      0.00000
    334      15.6191      0.00000
    335      15.6291      0.00000
    336      15.6291      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
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      2     -51.8913      1.00000
      3     -51.8464      1.00000
      4     -51.7884      1.00000
      5     -51.7884      1.00000
      6     -51.7884      1.00000
      7     -51.7784      1.00000
      8     -51.7784      1.00000
      9     -51.7784      1.00000
     10     -51.6843      1.00000
     11     -51.6834      1.00000
     12     -51.6833      1.00000
     13     -51.6813      1.00000
     14     -51.6813      1.00000
     15     -51.6802      1.00000
     16     -51.6761      1.00000
     17     -51.6761      1.00000
     18     -51.6758      1.00000
     19     -51.6758      1.00000
     20     -51.6744      1.00000
     21     -51.6743      1.00000
     22     -51.6737      1.00000
     23     -51.6737      1.00000
     24     -51.6731      1.00000
     25     -51.6729      1.00000
     26     -51.6720      1.00000
     27     -51.6720      1.00000
     28     -51.6717      1.00000
     29     -51.6716      1.00000
     30     -51.6687      1.00000
     31     -51.6687      1.00000
     32     -51.6686      1.00000
     33     -51.6686      1.00000
     34     -51.6601      1.00000
     35     -51.6599      1.00000
     36     -51.6598      1.00000
     37     -51.6596      1.00000
     38     -51.6595      1.00000
     39     -51.6594      1.00000
     40     -51.6336      1.00000
     41     -51.6336      1.00000
     42     -51.6330      1.00000
     43     -51.6330      1.00000
     44     -51.6330      1.00000
     45     -51.6330      1.00000
     46     -51.6194      1.00000
     47     -51.6194      1.00000
     48     -51.6193      1.00000
     49      -8.5549      1.00000
     50      -8.4794      1.00000
     51      -7.8713      1.00000
     52      -7.8503      1.00000
     53      -7.8442      1.00000
     54      -7.7500      1.00000
     55      -7.2947      1.00000
     56      -7.2838      1.00000
     57      -7.1359      1.00000
     58      -7.1316      1.00000
     59      -7.1223      1.00000
     60      -6.9193      1.00000
     61      -6.7357      1.00000
     62      -6.7307      1.00000
     63      -6.6884      1.00000
     64      -6.6169      1.00000
     65      -6.6051      1.00000
     66      -6.6016      1.00000
     67      -6.5899      1.00000
     68      -6.4556      1.00000
     69      -6.4222      1.00000
     70      -6.3981      1.00000
     71      -6.3215      1.00000
     72      -6.3039      1.00000
     73      -6.2863      1.00000
     74      -6.2464      1.00000
     75      -6.2076      1.00000
     76      -6.0846      1.00000
     77      -6.0279      1.00000
     78      -5.9502      1.00000
     79      -5.9433      1.00000
     80      -5.8557      1.00000
     81      -1.0671      1.00000
     82      -0.9671      1.00000
     83      -0.5522      1.00000
     84      -0.3419      1.00000
     85      -0.1228      1.00000
     86       0.0451      1.00000
     87       0.0493      1.00000
     88       0.1584      1.00000
     89       0.1958      1.00000
     90       0.2397      1.00000
     91       0.2634      1.00000
     92       0.3022      1.00000
     93       0.3868      1.00000
     94       0.4309      1.00000
     95       0.4370      1.00000
     96       0.6446      1.00000
     97       0.7250      1.00000
     98       0.9285      1.00000
     99       1.0854      1.00000
    100       1.0930      1.00000
    101       1.1037      1.00000
    102       1.1824      1.00000
    103       1.3404      1.00000
    104       1.3423      1.00000
    105       1.3590      1.00000
    106       1.4305      1.00000
    107       1.4579      1.00000
    108       1.4970      1.00000
    109       1.5454      1.00000
    110       1.5972      1.00000
    111       1.7125      1.00000
    112       1.7877      1.00000
    113       1.8297      1.00000
    114       1.8342      1.00000
    115       1.8356      1.00000
    116       1.8629      1.00000
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    120       2.0647      1.00000
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    124       2.3240      1.00000
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    126       2.4600      1.00000
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    128       2.4903      1.00000
    129       2.4996      1.00000
    130       2.5621      1.00000
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    133       2.5780      1.00000
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    142       2.9318      1.00000
    143       2.9599      1.00000
    144       3.0042      1.00000
    145       3.0300      1.00000
    146       3.0600      1.00000
    147       3.0990      1.00000
    148       3.1555      1.00000
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    150       3.2665      1.00000
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    152       3.3099      1.00000
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    154       3.3613      1.00000
    155       3.3987      1.00000
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    160       3.8759      1.00000
    161       3.8994      1.00000
    162       3.9914      1.00000
    163       4.0453      1.00000
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    182       5.3221      1.00000
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    184       5.3466      1.00000
    185       5.3740      1.00000
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    187       5.4630      1.00000
    188       5.4698      1.00000
    189       5.4919      1.00000
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    191       5.5183      1.00000
    192       5.5203      1.00000
    193       5.5226      1.00000
    194       5.5398      1.00000
    195       5.5515      1.00000
    196       5.5896      1.00000
    197       5.5933      1.00000
    198       5.6000      1.00000
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    200       5.6283      1.00000
    201       5.6305      1.00000
    202       5.6450      1.00000
    203       5.6511      1.00000
    204       5.6816      1.00000
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    206       5.7062      1.00000
    207       5.7075      1.00000
    208       5.7385      1.00000
    209       5.7776      1.00000
    210       5.7918      1.00000
    211       5.8228      1.00000
    212       5.8590      1.00000
    213       5.9024      1.00000
    214       5.9061      1.00000
    215       5.9475      1.00000
    216       5.9741      1.00000
    217       6.0904      1.00000
    218       6.1132      1.00000
    219       6.1301      1.00000
    220       6.1322      1.00000
    221       6.1957      1.00000
    222       6.2446      1.00000
    223       6.2912      1.00000
    224       6.2986      1.00000
    225       6.4097      1.00000
    226       6.6472      1.00000
    227       6.7574      1.11728
    228       6.7775      0.97416
    229       6.9965      0.14113
    230       7.0287      0.09441
    231       7.0677      0.02405
    232       7.1426      0.00572
    233       7.1839     -0.00016
    234       7.1875      0.00000
    235       7.2956      0.00000
    236       7.3534      0.00000
    237       7.3758      0.00000
    238       7.4319      0.00000
    239       7.4540      0.00000
    240       7.4995      0.00000
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    242       7.6020      0.00000
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    244       7.6779      0.00000
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    247       7.8955      0.00000
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    251       8.0981      0.00000
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    256       8.3526      0.00000
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    262      10.3129      0.00000
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    264      10.4674      0.00000
    265      10.5268      0.00000
    266      10.7385      0.00000
    267      11.0796      0.00000
    268      11.1641      0.00000
    269      11.1710      0.00000
    270      11.5035      0.00000
    271      11.5273      0.00000
    272      11.5545      0.00000
    273      11.5872      0.00000
    274      11.8112      0.00000
    275      11.8170      0.00000
    276      11.9657      0.00000
    277      12.0632      0.00000
    278      12.1013      0.00000
    279      12.1827      0.00000
    280      12.3379      0.00000
    281      12.3666      0.00000
    282      12.6336      0.00000
    283      12.6888      0.00000
    284      12.7146      0.00000
    285      12.7177      0.00000
    286      12.7603      0.00000
    287      12.7747      0.00000
    288      12.7957      0.00000
    289      12.8288      0.00000
    290      12.8767      0.00000
    291      12.8965      0.00000
    292      13.0353      0.00000
    293      13.0620      0.00000
    294      13.1835      0.00000
    295      13.1844      0.00000
    296      13.2594      0.00000
    297      13.3076      0.00000
    298      13.3277      0.00000
    299      13.3447      0.00000
    300      13.4266      0.00000
    301      13.4575      0.00000
    302      13.5435      0.00000
    303      13.6139      0.00000
    304      13.6640      0.00000
    305      13.6732      0.00000
    306      13.7991      0.00000
    307      13.8137      0.00000
    308      13.9290      0.00000
    309      13.9337      0.00000
    310      13.9563      0.00000
    311      14.0349      0.00000
    312      14.0389      0.00000
    313      14.1201      0.00000
    314      14.2323      0.00000
    315      14.2716      0.00000
    316      14.3298      0.00000
    317      14.3830      0.00000
    318      14.3999      0.00000
    319      14.5127      0.00000
    320      14.5528      0.00000
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    323      14.8970      0.00000
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    327      15.0989      0.00000
    328      15.1117      0.00000
    329      15.1397      0.00000
    330      15.2466      0.00000
    331      15.2643      0.00000
    332      15.3050      0.00000
    333      15.3479      0.00000
    334      15.4610      0.00000
    335      15.4629      0.00000
    336      15.4742      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.8913      1.00000
      2     -51.8913      1.00000
      3     -51.8464      1.00000
      4     -51.7884      1.00000
      5     -51.7884      1.00000
      6     -51.7884      1.00000
      7     -51.7784      1.00000
      8     -51.7784      1.00000
      9     -51.7784      1.00000
     10     -51.6843      1.00000
     11     -51.6834      1.00000
     12     -51.6833      1.00000
     13     -51.6814      1.00000
     14     -51.6813      1.00000
     15     -51.6802      1.00000
     16     -51.6761      1.00000
     17     -51.6761      1.00000
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    292      13.3633      0.00000
    293      13.3633      0.00000
    294      13.3948      0.00000
    295      13.3948      0.00000
    296      13.4290      0.00000
    297      13.5271      0.00000
    298      13.5524      0.00000
    299      13.6050      0.00000
    300      13.7157      0.00000
    301      13.7157      0.00000
    302      13.7172      0.00000
    303      13.7172      0.00000
    304      13.8284      0.00000
    305      13.8284      0.00000
    306      14.0028      0.00000
    307      14.1192      0.00000
    308      14.5399      0.00000
    309      14.5399      0.00000
    310      14.6244      0.00000
    311      14.6562      0.00000
    312      14.6562      0.00000
    313      14.6569      0.00000
    314      14.6569      0.00000
    315      14.6940      0.00000
    316      14.6940      0.00000
    317      14.8434      0.00000
    318      14.8450      0.00000
    319      14.9529      0.00000
    320      14.9529      0.00000
    321      14.9756      0.00000
    322      15.1240      0.00000
    323      15.1904      0.00000
    324      15.1904      0.00000
    325      15.2928      0.00000
    326      15.2928      0.00000
    327      15.2971      0.00000
    328      15.4977      0.00000
    329      15.6120      0.00000
    330      15.6171      0.00000
    331      15.6171      0.00000
    332      15.6498      0.00000
    333      15.6498      0.00000
    334      15.9352      0.00000
    335      15.9615      0.00000
    336      15.9615      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6593      1.00000
      2     -51.6583      1.00000
      3     -51.6583      1.00000
      4     -51.6563      1.00000
      5     -51.6563      1.00000
      6     -51.6553      1.00000
      7     -51.6352      1.00000
      8     -51.6347      1.00000
      9     -51.6347      1.00000
     10     -51.6338      1.00000
     11     -51.6338      1.00000
     12     -51.6334      1.00000
     13     -51.6305      1.00000
     14     -51.6301      1.00000
     15     -51.6301      1.00000
     16     -51.6297      1.00000
     17     -51.6297      1.00000
     18     -51.6295      1.00000
     19     -51.6295      1.00000
     20     -51.6294      1.00000
     21     -51.6256      1.00000
     22     -51.6256      1.00000
     23     -51.6256      1.00000
     24     -51.6256      1.00000
     25     -51.6018      1.00000
     26     -51.6018      1.00000
     27     -51.6018      1.00000
     28     -51.6018      1.00000
     29     -51.6004      1.00000
     30     -51.6003      1.00000
     31     -51.5660      1.00000
     32     -51.5655      1.00000
     33     -51.5652      1.00000
     34     -51.5652      1.00000
     35     -51.5650      1.00000
     36     -51.5650      1.00000
     37     -51.5560      1.00000
     38     -51.5560      1.00000
     39     -51.5518      1.00000
     40     -51.1876      1.00000
     41     -51.1876      1.00000
     42     -51.1876      1.00000
     43     -51.1550      1.00000
     44     -51.1550      1.00000
     45     -51.1550      1.00000
     46     -50.7339      1.00000
     47     -50.7339      1.00000
     48     -50.7339      1.00000
     49      -8.7603      1.00000
     50      -7.9534      1.00000
     51      -7.8774      1.00000
     52      -7.8774      1.00000
     53      -7.8633      1.00000
     54      -7.7806      1.00000
     55      -7.7806      1.00000
     56      -7.1694      1.00000
     57      -6.9007      1.00000
     58      -6.9007      1.00000
     59      -6.8979      1.00000
     60      -6.8979      1.00000
     61      -6.8847      1.00000
     62      -6.7660      1.00000
     63      -6.7660      1.00000
     64      -6.7148      1.00000
     65      -6.7043      1.00000
     66      -6.7043      1.00000
     67      -6.4872      1.00000
     68      -6.4766      1.00000
     69      -6.4766      1.00000
     70      -6.4515      1.00000
     71      -6.3534      1.00000
     72      -6.3534      1.00000
     73      -6.1644      1.00000
     74      -6.1549      1.00000
     75      -6.1300      1.00000
     76      -6.1300      1.00000
     77      -6.0278      1.00000
     78      -5.9006      1.00000
     79      -5.9006      1.00000
     80      -5.7970      1.00000
     81      -1.5556      1.00000
     82      -0.7147      1.00000
     83      -0.4035      1.00000
     84      -0.2281      1.00000
     85      -0.2281      1.00000
     86       0.0905      1.00000
     87       0.0905      1.00000
     88       0.1230      1.00000
     89       0.1604      1.00000
     90       0.1604      1.00000
     91       0.4556      1.00000
     92       0.4640      1.00000
     93       0.4640      1.00000
     94       0.6506      1.00000
     95       0.6506      1.00000
     96       0.9105      1.00000
     97       0.9494      1.00000
     98       0.9494      1.00000
     99       1.0700      1.00000
    100       1.0770      1.00000
    101       1.0770      1.00000
    102       1.1416      1.00000
    103       1.1416      1.00000
    104       1.2186      1.00000
    105       1.2738      1.00000
    106       1.6338      1.00000
    107       1.6338      1.00000
    108       1.7922      1.00000
    109       1.7922      1.00000
    110       1.8811      1.00000
    111       1.9249      1.00000
    112       1.9476      1.00000
    113       1.9476      1.00000
    114       1.9607      1.00000
    115       1.9607      1.00000
    116       1.9943      1.00000
    117       2.0228      1.00000
    118       2.0228      1.00000
    119       2.0460      1.00000
    120       2.0529      1.00000
    121       2.0708      1.00000
    122       2.0708      1.00000
    123       2.1241      1.00000
    124       2.1668      1.00000
    125       2.1668      1.00000
    126       2.2145      1.00000
    127       2.2383      1.00000
    128       2.3472      1.00000
    129       2.3472      1.00000
    130       2.3707      1.00000
    131       2.3707      1.00000
    132       2.4870      1.00000
    133       2.4870      1.00000
    134       2.6035      1.00000
    135       2.6035      1.00000
    136       2.8721      1.00000
    137       2.8721      1.00000
    138       2.8925      1.00000
    139       2.9467      1.00000
    140       2.9733      1.00000
    141       2.9733      1.00000
    142       2.9838      1.00000
    143       2.9838      1.00000
    144       3.0577      1.00000
    145       3.0577      1.00000
    146       3.1293      1.00000
    147       3.1362      1.00000
    148       3.1394      1.00000
    149       3.1394      1.00000
    150       3.2038      1.00000
    151       3.2038      1.00000
    152       3.3346      1.00000
    153       3.3749      1.00000
    154       3.3749      1.00000
    155       3.3907      1.00000
    156       3.5355      1.00000
    157       3.5355      1.00000
    158       3.6484      1.00000
    159       3.7552      1.00000
    160       3.9624      1.00000
    161       3.9624      1.00000
    162       4.1414      1.00000
    163       4.1775      1.00000
    164       4.1775      1.00000
    165       4.1990      1.00000
    166       4.1990      1.00000
    167       4.2351      1.00000
    168       4.4835      1.00000
    169       4.5608      1.00000
    170       4.5608      1.00000
    171       4.6607      1.00000
    172       4.6607      1.00000
    173       4.7585      1.00000
    174       4.8241      1.00000
    175       4.8852      1.00000
    176       4.8852      1.00000
    177       5.1485      1.00000
    178       5.1687      1.00000
    179       5.1687      1.00000
    180       5.1763      1.00000
    181       5.1763      1.00000
    182       5.3367      1.00000
    183       5.3367      1.00000
    184       5.3915      1.00000
    185       5.4398      1.00000
    186       5.5425      1.00000
    187       5.5791      1.00000
    188       5.5791      1.00000
    189       5.6091      1.00000
    190       5.6265      1.00000
    191       5.6265      1.00000
    192       5.6277      1.00000
    193       5.6459      1.00000
    194       5.6459      1.00000
    195       5.6564      1.00000
    196       5.6564      1.00000
    197       5.7079      1.00000
    198       5.7265      1.00000
    199       5.7390      1.00000
    200       5.7390      1.00000
    201       5.7870      1.00000
    202       5.7870      1.00000
    203       5.7870      1.00000
    204       5.7949      1.00000
    205       5.8559      1.00000
    206       5.8559      1.00000
    207       5.9138      1.00000
    208       5.9138      1.00000
    209       5.9157      1.00000
    210       5.9747      1.00000
    211       5.9747      1.00000
    212       5.9756      1.00000
    213       5.9756      1.00000
    214       6.0840      1.00000
    215       6.0899      1.00000
    216       6.1831      1.00000
    217       6.2187      1.00000
    218       6.2187      1.00000
    219       6.2540      1.00000
    220       6.2540      1.00000
    221       6.3998      1.00000
    222       6.4654      1.00000
    223       6.4654      1.00000
    224       6.4801      1.00000
    225       6.5602      1.17736
    226       6.6397      1.08143
    227       6.6397      1.04918
    228       6.6789      0.72341
    229       6.7568      0.22063
    230       6.7568      0.20003
    231       6.8468      0.04886
    232       6.8468      0.03587
    233       6.8722      0.01547
    234       6.9903      0.00000
    235       7.0131      0.00000
    236       7.0131      0.00000
    237       8.0100      0.00000
    238       8.0100      0.00000
    239       8.0519      0.00000
    240       8.0519      0.00000
    241       8.0691      0.00000
    242       8.0865      0.00000
    243       8.1477      0.00000
    244       8.1477      0.00000
    245       8.1598      0.00000
    246       8.2094      0.00000
    247       8.2471      0.00000
    248       8.2471      0.00000
    249       8.2885      0.00000
    250       8.3045      0.00000
    251       8.3045      0.00000
    252       8.4244      0.00000
    253       8.4244      0.00000
    254       8.4625      0.00000
    255       8.4625      0.00000
    256       8.5107      0.00000
    257       8.7741      0.00000
    258       9.0911      0.00000
    259       9.3169      0.00000
    260       9.3169      0.00000
    261       9.8426      0.00000
    262      10.7734      0.00000
    263      10.7734      0.00000
    264      11.0300      0.00000
    265      11.0300      0.00000
    266      11.1981      0.00000
    267      11.2153      0.00000
    268      11.2211      0.00000
    269      11.2211      0.00000
    270      11.5049      0.00000
    271      11.5705      0.00000
    272      11.5705      0.00000
    273      11.6652      0.00000
    274      11.6652      0.00000
    275      11.8899      0.00000
    276      12.0019      0.00000
    277      12.1708      0.00000
    278      12.2410      0.00000
    279      12.2410      0.00000
    280      12.2511      0.00000
    281      12.2511      0.00000
    282      12.4438      0.00000
    283      12.5728      0.00000
    284      12.6164      0.00000
    285      12.6164      0.00000
    286      12.6540      0.00000
    287      12.7194      0.00000
    288      12.7194      0.00000
    289      12.9798      0.00000
    290      12.9798      0.00000
    291      12.9860      0.00000
    292      12.9860      0.00000
    293      13.0306      0.00000
    294      13.1181      0.00000
    295      13.1181      0.00000
    296      13.2200      0.00000
    297      13.2200      0.00000
    298      13.2238      0.00000
    299      13.3575      0.00000
    300      13.4075      0.00000
    301      13.4075      0.00000
    302      13.4401      0.00000
    303      13.4965      0.00000
    304      13.6852      0.00000
    305      13.6852      0.00000
    306      13.8524      0.00000
    307      13.8579      0.00000
    308      13.8579      0.00000
    309      14.3308      0.00000
    310      14.4508      0.00000
    311      14.4508      0.00000
    312      14.5428      0.00000
    313      14.5428      0.00000
    314      14.8454      0.00000
    315      14.8454      0.00000
    316      14.8575      0.00000
    317      14.8962      0.00000
    318      14.9300      0.00000
    319      14.9885      0.00000
    320      15.0074      0.00000
    321      15.0074      0.00000
    322      15.0183      0.00000
    323      15.0183      0.00000
    324      15.2444      0.00000
    325      15.3640      0.00000
    326      15.3787      0.00000
    327      15.4118      0.00000
    328      15.4118      0.00000
    329      15.4473      0.00000
    330      15.4473      0.00000
    331      15.5811      0.00000
    332      15.5811      0.00000
    333      15.5902      0.00000
    334      15.6365      0.00000
    335      15.6365      0.00000
    336      15.6480      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6593      1.00000
      2     -51.6583      1.00000
      3     -51.6583      1.00000
      4     -51.6563      1.00000
      5     -51.6563      1.00000
      6     -51.6553      1.00000
      7     -51.6351      1.00000
      8     -51.6347      1.00000
      9     -51.6347      1.00000
     10     -51.6338      1.00000
     11     -51.6338      1.00000
     12     -51.6334      1.00000
     13     -51.6303      1.00000
     14     -51.6303      1.00000
     15     -51.6301      1.00000
     16     -51.6299      1.00000
     17     -51.6297      1.00000
     18     -51.6295      1.00000
     19     -51.6293      1.00000
     20     -51.6293      1.00000
     21     -51.6256      1.00000
     22     -51.6256      1.00000
     23     -51.6256      1.00000
     24     -51.6256      1.00000
     25     -51.6018      1.00000
     26     -51.6018      1.00000
     27     -51.6018      1.00000
     28     -51.6018      1.00000
     29     -51.6004      1.00000
     30     -51.6003      1.00000
     31     -51.5660      1.00000
     32     -51.5655      1.00000
     33     -51.5652      1.00000
     34     -51.5652      1.00000
     35     -51.5650      1.00000
     36     -51.5650      1.00000
     37     -51.5560      1.00000
     38     -51.5560      1.00000
     39     -51.5518      1.00000
     40     -51.1876      1.00000
     41     -51.1876      1.00000
     42     -51.1876      1.00000
     43     -51.1550      1.00000
     44     -51.1550      1.00000
     45     -51.1550      1.00000
     46     -50.7339      1.00000
     47     -50.7339      1.00000
     48     -50.7339      1.00000
     49      -8.5500      1.00000
     50      -8.4683      1.00000
     51      -7.8674      1.00000
     52      -7.8440      1.00000
     53      -7.8376      1.00000
     54      -7.7452      1.00000
     55      -7.2911      1.00000
     56      -7.2817      1.00000
     57      -7.1236      1.00000
     58      -7.1158      1.00000
     59      -7.1135      1.00000
     60      -6.9121      1.00000
     61      -6.7271      1.00000
     62      -6.7234      1.00000
     63      -6.6794      1.00000
     64      -6.6131      1.00000
     65      -6.6010      1.00000
     66      -6.5934      1.00000
     67      -6.5785      1.00000
     68      -6.4438      1.00000
     69      -6.4175      1.00000
     70      -6.3952      1.00000
     71      -6.3135      1.00000
     72      -6.2979      1.00000
     73      -6.2798      1.00000
     74      -6.2277      1.00000
     75      -6.1900      1.00000
     76      -6.0647      1.00000
     77      -6.0041      1.00000
     78      -5.9422      1.00000
     79      -5.9107      1.00000
     80      -5.8532      1.00000
     81      -1.0465      1.00000
     82      -0.9372      1.00000
     83      -0.5303      1.00000
     84      -0.3261      1.00000
     85      -0.0675      1.00000
     86       0.0679      1.00000
     87       0.0689      1.00000
     88       0.1733      1.00000
     89       0.2083      1.00000
     90       0.2544      1.00000
     91       0.2770      1.00000
     92       0.3192      1.00000
     93       0.4050      1.00000
     94       0.4544      1.00000
     95       0.4552      1.00000
     96       0.6685      1.00000
     97       0.7445      1.00000
     98       0.9428      1.00000
     99       1.1103      1.00000
    100       1.1196      1.00000
    101       1.1562      1.00000
    102       1.1904      1.00000
    103       1.3630      1.00000
    104       1.3749      1.00000
    105       1.4014      1.00000
    106       1.4453      1.00000
    107       1.4770      1.00000
    108       1.5110      1.00000
    109       1.5728      1.00000
    110       1.6183      1.00000
    111       1.7490      1.00000
    112       1.8119      1.00000
    113       1.8439      1.00000
    114       1.8677      1.00000
    115       1.8718      1.00000
    116       1.8936      1.00000
    117       1.9016      1.00000
    118       1.9054      1.00000
    119       1.9639      1.00000
    120       2.1070      1.00000
    121       2.3321      1.00000
    122       2.3346      1.00000
    123       2.3484      1.00000
    124       2.3684      1.00000
    125       2.3711      1.00000
    126       2.4938      1.00000
    127       2.5193      1.00000
    128       2.5436      1.00000
    129       2.5534      1.00000
    130       2.5956      1.00000
    131       2.6061      1.00000
    132       2.6321      1.00000
    133       2.6743      1.00000
    134       2.6862      1.00000
    135       2.6894      1.00000
    136       2.7431      1.00000
    137       2.7909      1.00000
    138       2.7986      1.00000
    139       2.8217      1.00000
    140       2.9688      1.00000
    141       2.9720      1.00000
    142       2.9771      1.00000
    143       3.0284      1.00000
    144       3.0657      1.00000
    145       3.0721      1.00000
    146       3.1223      1.00000
    147       3.1281      1.00000
    148       3.1920      1.00000
    149       3.2528      1.00000
    150       3.3008      1.00000
    151       3.3441      1.00000
    152       3.3473      1.00000
    153       3.3751      1.00000
    154       3.3960      1.00000
    155       3.4498      1.00000
    156       3.5000      1.00000
    157       3.6845      1.00000
    158       3.7047      1.00000
    159       3.8847      1.00000
    160       3.8934      1.00000
    161       3.9355      1.00000
    162       4.0123      1.00000
    163       4.0767      1.00000
    164       4.1033      1.00000
    165       4.1186      1.00000
    166       4.1659      1.00000
    167       4.2680      1.00000
    168       4.2848      1.00000
    169       4.2868      1.00000
    170       4.2912      1.00000
    171       4.3550      1.00000
    172       4.3702      1.00000
    173       4.8075      1.00000
    174       4.8889      1.00000
    175       4.9225      1.00000
    176       4.9505      1.00000
    177       5.1096      1.00000
    178       5.1558      1.00000
    179       5.3120      1.00000
    180       5.3325      1.00000
    181       5.3671      1.00000
    182       5.3889      1.00000
    183       5.4214      1.00000
    184       5.4291      1.00000
    185       5.4373      1.00000
    186       5.4969      1.00000
    187       5.5142      1.00000
    188       5.5278      1.00000
    189       5.5559      1.00000
    190       5.5746      1.00000
    191       5.5754      1.00000
    192       5.5824      1.00000
    193       5.6179      1.00000
    194       5.6192      1.00000
    195       5.6210      1.00000
    196       5.6324      1.00000
    197       5.6716      1.00000
    198       5.7009      1.00000
    199       5.7079      1.00000
    200       5.7124      1.00000
    201       5.7142      1.00000
    202       5.7594      1.00000
    203       5.7744      1.00000
    204       5.7777      1.00000
    205       5.7960      1.00000
    206       5.8137      1.00000
    207       5.8502      1.00000
    208       5.8534      1.00000
    209       5.8968      1.00000
    210       5.9469      1.00000
    211       5.9471      1.00000
    212       6.0156      1.00000
    213       6.0169      1.00000
    214       6.0814      1.00000
    215       6.1053      1.00000
    216       6.1069      1.00000
    217       6.1834      1.00000
    218       6.2038      1.00000
    219       6.2233      1.00000
    220       6.2760      1.00000
    221       6.2809      1.00000
    222       6.3605      1.00000
    223       6.3843      1.00000
    224       6.4737      1.00000
    225       6.8338      0.60197
    226       6.8706      0.44758
    227       6.9052      0.30278
    228       6.9812      0.10634
    229       7.1959     -0.00001
    230       7.2123     -0.00051
    231       7.2435     -0.00143
    232       7.3400     -0.00235
    233       7.3548     -0.00100
    234       7.3689      0.00000
    235       7.4741      0.00000
    236       7.4805      0.00000
    237       7.5156      0.00000
    238       7.5157      0.00000
    239       7.5932      0.00000
    240       7.6626      0.00000
    241       7.6822      0.00000
    242       7.7116      0.00000
    243       7.7386      0.00000
    244       7.7445      0.00000
    245       7.9590      0.00000
    246       7.9716      0.00000
    247       8.0242      0.00000
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    255       8.3541      0.00000
    256       8.3900      0.00000
    257       9.5939      0.00000
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    259      10.0247      0.00000
    260      10.0455      0.00000
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    262      10.3493      0.00000
    263      10.5089      0.00000
    264      10.5098      0.00000
    265      10.5593      0.00000
    266      10.7626      0.00000
    267      11.1281      0.00000
    268      11.1955      0.00000
    269      11.2917      0.00000
    270      11.5554      0.00000
    271      11.5647      0.00000
    272      11.6428      0.00000
    273      11.6428      0.00000
    274      11.8465      0.00000
    275      11.8644      0.00000
    276      12.0451      0.00000
    277      12.1123      0.00000
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    286      12.7902      0.00000
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    288      12.8431      0.00000
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    290      12.9015      0.00000
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    292      13.0725      0.00000
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    294      13.2076      0.00000
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    296      13.3033      0.00000
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    300      13.4637      0.00000
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    333      15.3699      0.00000
    334      15.4786      0.00000
    335      15.4858      0.00000
    336      15.4946      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
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      2     -51.6583      1.00000
      3     -51.6583      1.00000
      4     -51.6563      1.00000
      5     -51.6563      1.00000
      6     -51.6553      1.00000
      7     -51.6351      1.00000
      8     -51.6347      1.00000
      9     -51.6347      1.00000
     10     -51.6338      1.00000
     11     -51.6338      1.00000
     12     -51.6334      1.00000
     13     -51.6303      1.00000
     14     -51.6303      1.00000
     15     -51.6301      1.00000
     16     -51.6299      1.00000
     17     -51.6297      1.00000
     18     -51.6295      1.00000
     19     -51.6293      1.00000
     20     -51.6293      1.00000
     21     -51.6256      1.00000
     22     -51.6256      1.00000
     23     -51.6256      1.00000
     24     -51.6256      1.00000
     25     -51.6018      1.00000
     26     -51.6018      1.00000
     27     -51.6018      1.00000
     28     -51.6018      1.00000
     29     -51.6004      1.00000
     30     -51.6003      1.00000
     31     -51.5660      1.00000
     32     -51.5655      1.00000
     33     -51.5652      1.00000
     34     -51.5652      1.00000
     35     -51.5650      1.00000
     36     -51.5650      1.00000
     37     -51.5560      1.00000
     38     -51.5560      1.00000
     39     -51.5518      1.00000
     40     -51.1876      1.00000
     41     -51.1876      1.00000
     42     -51.1876      1.00000
     43     -51.1550      1.00000
     44     -51.1550      1.00000
     45     -51.1550      1.00000
     46     -50.7339      1.00000
     47     -50.7339      1.00000
     48     -50.7339      1.00000
     49      -8.3935      1.00000
     50      -8.2597      1.00000
     51      -8.2558      1.00000
     52      -8.2533      1.00000
     53      -7.5022      1.00000
     54      -7.5000      1.00000
     55      -7.4967      1.00000
     56      -7.4327      1.00000
     57      -7.0922      1.00000
     58      -7.0778      1.00000
     59      -7.0366      1.00000
     60      -6.9478      1.00000
     61      -6.6506      1.00000
     62      -6.6426      1.00000
     63      -6.6195      1.00000
     64      -6.6086      1.00000
     65      -6.5736      1.00000
     66      -6.5463      1.00000
     67      -6.4947      1.00000
     68      -6.4690      1.00000
     69      -6.4412      1.00000
     70      -6.4013      1.00000
     71      -6.3851      1.00000
     72      -6.3565      1.00000
     73      -6.3260      1.00000
     74      -6.2128      1.00000
     75      -6.1916      1.00000
     76      -6.0344      1.00000
     77      -6.0176      1.00000
     78      -5.9932      1.00000
     79      -5.8962      1.00000
     80      -5.8925      1.00000
     81      -0.8020      1.00000
     82      -0.6934      1.00000
     83      -0.6647      1.00000
     84      -0.4608      1.00000
     85      -0.2744      1.00000
     86      -0.2711      1.00000
     87      -0.2149      1.00000
     88       0.2590      1.00000
     89       0.3017      1.00000
     90       0.3588      1.00000
     91       0.4050      1.00000
     92       0.5535      1.00000
     93       0.6023      1.00000
     94       0.7114      1.00000
     95       0.7289      1.00000
     96       0.7443      1.00000
     97       0.8337      1.00000
     98       0.8688      1.00000
     99       0.9631      1.00000
    100       0.9707      1.00000
    101       1.0876      1.00000
    102       1.1400      1.00000
    103       1.1455      1.00000
    104       1.2368      1.00000
    105       1.2433      1.00000
    106       1.2490      1.00000
    107       1.2532      1.00000
    108       1.2909      1.00000
    109       1.3368      1.00000
    110       1.3828      1.00000
    111       1.5480      1.00000
    112       1.6056      1.00000
    113       1.8956      1.00000
    114       1.9698      1.00000
    115       1.9971      1.00000
    116       2.0041      1.00000
    117       2.0266      1.00000
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    120       2.1957      1.00000
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    122       2.3901      1.00000
    123       2.4103      1.00000
    124       2.4262      1.00000
    125       2.4857      1.00000
    126       2.5773      1.00000
    127       2.5900      1.00000
    128       2.6226      1.00000
    129       2.6322      1.00000
    130       2.6822      1.00000
    131       2.7136      1.00000
    132       2.7189      1.00000
    133       2.7259      1.00000
    134       2.7387      1.00000
    135       2.7567      1.00000
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    142       2.9002      1.00000
    143       2.9086      1.00000
    144       2.9703      1.00000
    145       3.0325      1.00000
    146       3.0700      1.00000
    147       3.1010      1.00000
    148       3.1318      1.00000
    149       3.2268      1.00000
    150       3.2308      1.00000
    151       3.2619      1.00000
    152       3.2937      1.00000
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    154       3.4012      1.00000
    155       3.5156      1.00000
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    162       4.0126      1.00000
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    176       4.9833      1.00000
    177       5.1929      1.00000
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    180       5.2774      1.00000
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    182       5.3663      1.00000
    183       5.3906      1.00000
    184       5.4615      1.00000
    185       5.4744      1.00000
    186       5.4798      1.00000
    187       5.4979      1.00000
    188       5.5166      1.00000
    189       5.5830      1.00000
    190       5.5941      1.00000
    191       5.6007      1.00000
    192       5.6056      1.00000
    193       5.6060      1.00000
    194       5.6324      1.00000
    195       5.6459      1.00000
    196       5.6534      1.00000
    197       5.6762      1.00000
    198       5.6764      1.00000
    199       5.6836      1.00000
    200       5.7117      1.00000
    201       5.7269      1.00000
    202       5.7439      1.00000
    203       5.7457      1.00000
    204       5.7668      1.00000
    205       5.7712      1.00000
    206       5.8004      1.00000
    207       5.8231      1.00000
    208       5.8260      1.00000
    209       5.8810      1.00000
    210       5.8991      1.00000
    211       5.9533      1.00000
    212       5.9614      1.00000
    213       5.9916      1.00000
    214       6.0017      1.00000
    215       6.0212      1.00000
    216       6.0616      1.00000
    217       6.0800      1.00000
    218       6.1027      1.00000
    219       6.1241      1.00000
    220       6.1671      1.00000
    221       6.3014      1.00000
    222       6.3061      1.00000
    223       6.3698      1.00000
    224       6.3861      1.00000
    225       7.1857     -0.03079
    226       7.2243     -0.08929
    227       7.2705     -0.10234
    228       7.3284     -0.06957
    229       7.3605     -0.01565
    230       7.3759     -0.01384
    231       7.4029     -0.00517
    232       7.4245     -0.00303
    233       7.4936     -0.00185
    234       7.5180      0.00000
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    236       7.5886      0.00000
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    238       7.6434      0.00000
    239       7.6585      0.00000
    240       7.6896      0.00000
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    255       8.2495      0.00000
    256       8.2681      0.00000
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    266      10.7204      0.00000
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    268      10.8809      0.00000
    269      10.9528      0.00000
    270      10.9596      0.00000
    271      11.1224      0.00000
    272      11.1564      0.00000
    273      11.3958      0.00000
    274      11.7245      0.00000
    275      11.7551      0.00000
    276      11.9451      0.00000
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    278      12.0306      0.00000
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    280      12.2655      0.00000
    281      12.2731      0.00000
    282      12.5802      0.00000
    283      12.5876      0.00000
    284      12.6023      0.00000
    285      12.6887      0.00000
    286      12.7888      0.00000
    287      12.8340      0.00000
    288      12.8447      0.00000
    289      12.9434      0.00000
    290      12.9552      0.00000
    291      13.0513      0.00000
    292      13.0766      0.00000
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    294      13.3272      0.00000
    295      13.3300      0.00000
    296      13.3602      0.00000
    297      13.3739      0.00000
    298      13.4102      0.00000
    299      13.4148      0.00000
    300      13.4870      0.00000
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    302      13.5041      0.00000
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    307      13.7712      0.00000
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    309      13.8085      0.00000
    310      13.9868      0.00000
    311      13.9992      0.00000
    312      14.1509      0.00000
    313      14.2356      0.00000
    314      14.3430      0.00000
    315      14.3715      0.00000
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    327      15.3111      0.00000
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    333      15.5788      0.00000
    334      15.6730      0.00000
    335      15.6906      0.00000
    336      15.7788      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6593      1.00000
      2     -51.6583      1.00000
      3     -51.6583      1.00000
      4     -51.6563      1.00000
      5     -51.6563      1.00000
      6     -51.6553      1.00000
      7     -51.6352      1.00000
      8     -51.6347      1.00000
      9     -51.6347      1.00000
     10     -51.6338      1.00000
     11     -51.6338      1.00000
     12     -51.6334      1.00000
     13     -51.6305      1.00000
     14     -51.6301      1.00000
     15     -51.6301      1.00000
     16     -51.6297      1.00000
     17     -51.6297      1.00000
     18     -51.6296      1.00000
     19     -51.6295      1.00000
     20     -51.6293      1.00000
     21     -51.6256      1.00000
     22     -51.6256      1.00000
     23     -51.6256      1.00000
     24     -51.6256      1.00000
     25     -51.6018      1.00000
     26     -51.6018      1.00000
     27     -51.6018      1.00000
     28     -51.6018      1.00000
     29     -51.6004      1.00000
     30     -51.6003      1.00000
     31     -51.5660      1.00000
     32     -51.5655      1.00000
     33     -51.5652      1.00000
     34     -51.5652      1.00000
     35     -51.5650      1.00000
     36     -51.5650      1.00000
     37     -51.5560      1.00000
     38     -51.5560      1.00000
     39     -51.5518      1.00000
     40     -51.1876      1.00000
     41     -51.1876      1.00000
     42     -51.1876      1.00000
     43     -51.1550      1.00000
     44     -51.1550      1.00000
     45     -51.1550      1.00000
     46     -50.7339      1.00000
     47     -50.7339      1.00000
     48     -50.7339      1.00000
     49      -8.2991      1.00000
     50      -8.2753      1.00000
     51      -8.1694      1.00000
     52      -8.1694      1.00000
     53      -7.7672      1.00000
     54      -7.7672      1.00000
     55      -7.6714      1.00000
     56      -7.6013      1.00000
     57      -6.8257      1.00000
     58      -6.7809      1.00000
     59      -6.7742      1.00000
     60      -6.7742      1.00000
     61      -6.6371      1.00000
     62      -6.6371      1.00000
     63      -6.5729      1.00000
     64      -6.5729      1.00000
     65      -6.5632      1.00000
     66      -6.5632      1.00000
     67      -6.5026      1.00000
     68      -6.4607      1.00000
     69      -6.4558      1.00000
     70      -6.4558      1.00000
     71      -6.4126      1.00000
     72      -6.4126      1.00000
     73      -6.3759      1.00000
     74      -6.2784      1.00000
     75      -6.2784      1.00000
     76      -6.0575      1.00000
     77      -6.0178      1.00000
     78      -6.0178      1.00000
     79      -5.9301      1.00000
     80      -5.9258      1.00000
     81      -0.7363      1.00000
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     84      -0.5057      1.00000
     85      -0.3709      1.00000
     86      -0.3709      1.00000
     87      -0.0309      1.00000
     88       0.2417      1.00000
     89       0.3885      1.00000
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     91       0.4953      1.00000
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     93       0.5166      1.00000
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     95       0.5421      1.00000
     96       0.5421      1.00000
     97       0.8478      1.00000
     98       0.9558      1.00000
     99       0.9558      1.00000
    100       1.0075      1.00000
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    105       1.1818      1.00000
    106       1.1818      1.00000
    107       1.3821      1.00000
    108       1.4607      1.00000
    109       1.7773      1.00000
    110       1.7773      1.00000
    111       1.8009      1.00000
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    113       1.8212      1.00000
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    115       2.0044      1.00000
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    126       2.4965      1.00000
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    128       2.5276      1.00000
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    130       2.5376      1.00000
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    134       2.6354      1.00000
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    140       2.8406      1.00000
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    144       3.0279      1.00000
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    148       3.0912      1.00000
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    150       3.1262      1.00000
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    162       4.0783      1.00000
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    165       4.4128      1.00000
    166       4.4975      1.00000
    167       4.5866      1.00000
    168       4.5866      1.00000
    169       4.8408      1.00000
    170       4.8937      1.00000
    171       4.9317      1.00000
    172       4.9317      1.00000
    173       4.9988      1.00000
    174       4.9988      1.00000
    175       5.0396      1.00000
    176       5.0396      1.00000
    177       5.2154      1.00000
    178       5.2154      1.00000
    179       5.2202      1.00000
    180       5.2202      1.00000
    181       5.2319      1.00000
    182       5.2402      1.00000
    183       5.3095      1.00000
    184       5.3095      1.00000
    185       5.3522      1.00000
    186       5.3522      1.00000
    187       5.3978      1.00000
    188       5.4042      1.00000
    189       5.5440      1.00000
    190       5.5589      1.00000
    191       5.5589      1.00000
    192       5.5850      1.00000
    193       5.5850      1.00000
    194       5.6055      1.00000
    195       5.6205      1.00000
    196       5.6205      1.00000
    197       5.6384      1.00000
    198       5.6727      1.00000
    199       5.6915      1.00000
    200       5.6915      1.00000
    201       5.7443      1.00000
    202       5.7454      1.00000
    203       5.7930      1.00000
    204       5.7930      1.00000
    205       5.8412      1.00000
    206       5.8412      1.00000
    207       5.8566      1.00000
    208       5.8566      1.00000
    209       5.8606      1.00000
    210       5.9385      1.00000
    211       5.9402      1.00000
    212       5.9402      1.00000
    213       5.9465      1.00000
    214       5.9465      1.00000
    215       5.9838      1.00000
    216       6.0176      1.00000
    217       6.0470      1.00000
    218       6.0470      1.00000
    219       6.0497      1.00000
    220       6.0497      1.00000
    221       6.0993      1.00000
    222       6.2314      1.00000
    223       6.2314      1.00000
    224       6.2365      1.00000
    225       7.2039     -0.03227
    226       7.2039     -0.04932
    227       7.2184     -0.04390
    228       7.3609     -0.05575
    229       7.3609     -0.01710
    230       7.4239     -0.01873
    231       7.4256     -0.00617
    232       7.4428     -0.00423
    233       7.4428     -0.00178
    234       7.5404      0.00000
    235       7.5404      0.00000
    236       7.5873      0.00000
    237       7.6031      0.00000
    238       7.6031      0.00000
    239       7.6883      0.00000
    240       7.6883      0.00000
    241       7.6943      0.00000
    242       7.7473      0.00000
    243       7.7473      0.00000
    244       7.7544      0.00000
    245       7.8847      0.00000
    246       7.8847      0.00000
    247       7.9710      0.00000
    248       8.0443      0.00000
    249       8.1948      0.00000
    250       8.1948      0.00000
    251       8.2198      0.00000
    252       8.2603      0.00000
    253       8.2603      0.00000
    254       8.3363      0.00000
    255       8.3469      0.00000
    256       8.3469      0.00000
    257       9.2689      0.00000
    258       9.6340      0.00000
    259       9.6340      0.00000
    260       9.9688      0.00000
    261      10.1144      0.00000
    262      10.2096      0.00000
    263      10.2096      0.00000
    264      10.2987      0.00000
    265      10.3500      0.00000
    266      10.3500      0.00000
    267      10.5304      0.00000
    268      10.8781      0.00000
    269      10.8781      0.00000
    270      10.9474      0.00000
    271      10.9474      0.00000
    272      11.1713      0.00000
    273      11.3743      0.00000
    274      11.3743      0.00000
    275      11.6550      0.00000
    276      11.6550      0.00000
    277      11.7048      0.00000
    278      11.7634      0.00000
    279      11.8541      0.00000
    280      12.0047      0.00000
    281      12.0980      0.00000
    282      12.0980      0.00000
    283      12.1237      0.00000
    284      12.1237      0.00000
    285      12.3841      0.00000
    286      12.4432      0.00000
    287      12.6763      0.00000
    288      12.6763      0.00000
    289      12.8225      0.00000
    290      12.8225      0.00000
    291      13.3734      0.00000
    292      13.4305      0.00000
    293      13.4305      0.00000
    294      13.4343      0.00000
    295      13.4343      0.00000
    296      13.4551      0.00000
    297      13.5381      0.00000
    298      13.6190      0.00000
    299      13.6200      0.00000
    300      13.7312      0.00000
    301      13.7312      0.00000
    302      13.7402      0.00000
    303      13.7402      0.00000
    304      13.8810      0.00000
    305      13.8810      0.00000
    306      14.0315      0.00000
    307      14.1496      0.00000
    308      14.5785      0.00000
    309      14.5785      0.00000
    310      14.6399      0.00000
    311      14.6742      0.00000
    312      14.6742      0.00000
    313      14.6878      0.00000
    314      14.6878      0.00000
    315      14.7234      0.00000
    316      14.7234      0.00000
    317      14.8689      0.00000
    318      14.8734      0.00000
    319      14.9727      0.00000
    320      14.9727      0.00000
    321      15.0155      0.00000
    322      15.1505      0.00000
    323      15.2490      0.00000
    324      15.2490      0.00000
    325      15.3061      0.00000
    326      15.3114      0.00000
    327      15.3114      0.00000
    328      15.5268      0.00000
    329      15.6256      0.00000
    330      15.6523      0.00000
    331      15.6523      0.00000
    332      15.6826      0.00000
    333      15.6826      0.00000
    334      15.9750      0.00000
    335      15.9857      0.00000
    336      15.9857      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.503  14.495  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 14.495  24.709  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.001  -0.001   5.731   0.000   0.000  16.469   0.001   0.000
 -0.001  -0.001   0.000   5.731   0.000   0.001  16.469   0.000
 -0.001  -0.001   0.000   0.000   5.731   0.000   0.000  16.469
 pseudopotential strength for first ion, spin component:           2
  8.502  14.494  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 14.494  24.707  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.000  -0.001   5.731   0.000   0.000  16.467   0.000   0.000
 -0.000  -0.001   0.000   5.731   0.000   0.000  16.467   0.000
 -0.001  -0.001   0.000   0.000   5.731   0.000   0.000  16.467
 total augmentation occupancy for first ion, spin component:           1
  3.672  -1.019   0.011   0.011   0.007  -0.001  -0.001  -0.001
 -1.019   0.338  -0.003  -0.003   0.001   0.000   0.000   0.000
  0.011  -0.003   1.212  -0.022  -0.017  -0.086   0.002   0.001
  0.011  -0.003  -0.022   1.212  -0.017   0.002  -0.086   0.001
  0.007   0.001  -0.017  -0.017   1.217   0.001   0.001  -0.086
 -0.001   0.000  -0.086   0.002   0.001   0.007  -0.000  -0.000
 -0.001   0.000   0.002  -0.086   0.001  -0.000   0.007  -0.000
 -0.001   0.000   0.001   0.001  -0.086  -0.000  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.021  -0.008  -0.003  -0.003   0.001   0.000   0.000  -0.000
 -0.008   0.004  -0.001  -0.001   0.001   0.000   0.000  -0.000
 -0.003  -0.001   0.009   0.002  -0.004  -0.000  -0.000   0.000
 -0.003  -0.001   0.002   0.009  -0.004  -0.000  -0.000   0.000
  0.001   0.001  -0.004  -0.004   0.012   0.000   0.000  -0.001
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.388   0.358   0.000   0.746
    2        0.388   0.358   0.000   0.746
    3        0.387   0.360   0.000   0.747
    4        0.387   0.360   0.000   0.747
    5        0.387   0.360   0.000   0.747
    6        0.387   0.360   0.000   0.747
    7        0.381   0.318   0.000   0.699
    8        0.422   6.533   7.371  14.327
    9        0.419   6.520   7.392  14.331
   10        0.419   6.520   7.384  14.323
   11        0.415   6.515   7.422  14.353
   12        0.393   6.455   7.380  14.228
   13        0.419   6.520   7.384  14.323
   14        0.422   6.532   7.423  14.377
   15        0.418   6.519   7.475  14.413
   16        0.419   6.520   7.392  14.331
   17        0.422   6.533   7.444  14.398
   18        0.422   6.533   7.371  14.327
   19        0.392   6.460   7.377  14.229
   20        0.422   6.532   7.423  14.377
   21        0.422   6.533   7.444  14.398
   22        0.418   6.519   7.475  14.413
   23        0.391   6.464   7.459  14.314
   24        1.343   2.343   0.000   3.686
   25        1.328   2.385   0.000   3.713
   26        1.358   2.298   0.000   3.656
   27        1.328   2.379   0.000   3.707
   28        1.342   2.337   0.000   3.680
   29        1.328   2.384   0.000   3.712
   30        1.344   2.362   0.000   3.705
   31        1.358   2.298   0.000   3.656
   32        1.326   2.388   0.000   3.714
   33        1.327   2.389   0.000   3.715
   34        1.326   2.388   0.000   3.714
   35        1.328   2.386   0.000   3.714
   36        1.328   2.379   0.000   3.707
   37        1.343   2.343   0.000   3.686
   38        1.329   2.385   0.000   3.715
   39        1.326   2.388   0.000   3.714
   40        1.328   2.384   0.000   3.712
   41        1.327   2.387   0.000   3.715
   42        1.327   2.389   0.000   3.716
   43        1.342   2.337   0.000   3.680
   44        1.328   2.386   0.000   3.714
   45        1.326   2.388   0.000   3.714
   46        1.328   2.393   0.000   3.722
   47        1.327   2.389   0.000   3.716
   48        1.328   2.393   0.000   3.721
   49        1.327   2.387   0.000   3.715
   50        1.328   2.385   0.000   3.713
   51        1.327   2.389   0.000   3.715
   52        1.344   2.362   0.000   3.705
   53        1.329   2.385   0.000   3.715
   54        1.328   2.393   0.000   3.721
   55        1.328   2.393   0.000   3.722
--------------------------------------------------
tot         51.976 182.654 118.618 353.248
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.002   0.003   0.000   0.005
    2        0.002   0.003   0.000   0.005
    3        0.001   0.003   0.000   0.004
    4        0.002   0.004   0.000   0.006
    5        0.002   0.004   0.000   0.006
    6        0.001   0.003   0.000   0.004
    7        0.019   0.028   0.000   0.047
    8       -0.000   0.000   0.013   0.013
    9       -0.000   0.000   0.041   0.041
   10       -0.000   0.000   0.048   0.049
   11        0.001   0.001   0.266   0.268
   12        0.004   0.005   0.565   0.574
   13       -0.000   0.000   0.048   0.049
   14       -0.000  -0.000   0.022   0.022
   15       -0.000   0.000   0.063   0.062
   16       -0.000   0.000   0.041   0.041
   17       -0.000  -0.000   0.040   0.039
   18       -0.000   0.000   0.013   0.013
   19        0.004   0.007   0.561   0.573
   20       -0.000  -0.000   0.022   0.022
   21       -0.000  -0.000   0.040   0.039
   22       -0.000   0.000   0.063   0.062
   23        0.004   0.008   0.653   0.665
   24        0.006   0.008   0.000   0.014
   25        0.003  -0.002   0.000   0.000
   26        0.000  -0.005   0.000  -0.004
   27        0.003  -0.006   0.000  -0.002
   28        0.005   0.004   0.000   0.009
   29        0.003  -0.002   0.000   0.001
   30        0.007   0.023   0.000   0.030
   31        0.000  -0.005   0.000  -0.004
   32        0.003  -0.006   0.000  -0.003
   33        0.002  -0.006   0.000  -0.004
   34        0.002  -0.005   0.000  -0.003
   35        0.001  -0.000   0.000   0.001
   36        0.003  -0.006   0.000  -0.002
   37        0.006   0.008   0.000   0.014
   38        0.001  -0.001   0.000   0.000
   39        0.002  -0.005   0.000  -0.003
   40        0.003  -0.002   0.000   0.001
   41        0.001  -0.001   0.000   0.000
   42        0.003  -0.006   0.000  -0.003
   43        0.005   0.004   0.000   0.009
   44        0.001  -0.000   0.000   0.001
   45        0.003  -0.006   0.000  -0.003
   46        0.003  -0.002   0.000   0.001
   47        0.003  -0.006   0.000  -0.003
   48        0.003  -0.003   0.000  -0.000
   49        0.001  -0.001   0.000   0.000
   50        0.003  -0.002   0.000   0.000
   51        0.002  -0.006   0.000  -0.004
   52        0.007   0.023   0.000   0.030
   53        0.001  -0.001   0.000   0.000
   54        0.003  -0.003   0.000  -0.000
   55        0.003  -0.002   0.000   0.001
--------------------------------------------------
tot          0.130   0.047   2.499   2.677
 
    CHARGE:  cpu time    0.5085: real time    0.5117
    FORLOC:  cpu time    0.0127: real time    0.0127
    FORNL :  cpu time    2.0912: real time    2.1041
    STRESS:  cpu time    6.1587: real time    6.1975
    FORCOR:  cpu time    0.0872: real time    0.0876
    FORHAR:  cpu time    0.0203: real time    0.0204
    MIXING:  cpu time    0.0032: real time    0.0032
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1269.90712  1269.90712  1269.90712
  Ewald   -9892.46319 -9892.46319 -9892.46319   316.85231  -316.85231   316.85231
  Hartree  7585.41812  7585.41812  7585.41812   206.41151  -206.41151   206.41151
  E(xc)   -2320.46721 -2320.46721 -2320.46721     0.18211    -0.18211     0.18211
  Local   -5072.70174 -5072.70174 -5072.70174  -516.98507   516.98507  -516.98507
  n-local  1920.71319  1925.65906  1930.50717     0.86342    -0.38570     0.52069
  augment  1768.77365  1768.77365  1768.77365    -1.69730     1.69731    -1.69730
  Kinetic  4723.79228  4739.48943  4744.24579    -6.64640     8.00087    -7.51687
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06427    -0.06427    -0.06427    -2.03456     2.03456    -2.03456
  in kB      -0.11630    -0.11630    -0.11630    -3.68127     3.68127    -3.68127
  external pressure =       -0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      885.49
      direct lattice vectors                 reciprocal lattice vectors
     9.602725095  0.000000000  0.000000000     0.104137106  0.000000000  0.000000000
     0.000000000  9.602725095  0.000000000     0.000000000  0.104137106  0.000000000
     0.000000000  0.000000000  9.602725095     0.000000000  0.000000000  0.104137106

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.209E+01 -.138E+01 -.138E+01   0.229E+01 0.154E+01 0.154E+01   -.176E+00 -.136E+00 -.136E+00   -.305E-03 -.148E-03 -.148E-03
   0.209E+01 0.138E+01 0.138E+01   -.229E+01 -.154E+01 -.154E+01   0.176E+00 0.136E+00 0.136E+00   0.305E-03 0.148E-03 0.148E-03
   0.138E+01 -.138E+01 0.209E+01   -.154E+01 0.154E+01 -.229E+01   0.136E+00 -.136E+00 0.176E+00   0.148E-03 -.148E-03 0.305E-03
   0.138E+01 0.209E+01 -.138E+01   -.154E+01 -.229E+01 0.154E+01   0.136E+00 0.176E+00 -.136E+00   0.148E-03 0.305E-03 -.148E-03
   -.138E+01 -.209E+01 0.138E+01   0.154E+01 0.229E+01 -.154E+01   -.136E+00 -.176E+00 0.136E+00   -.148E-03 -.305E-03 0.148E-03
   -.138E+01 0.138E+01 -.209E+01   0.154E+01 -.154E+01 0.229E+01   -.136E+00 0.136E+00 -.176E+00   -.148E-03 0.148E-03 -.305E-03
   -.165E-12 0.837E-12 -.106E-11   -.239E-13 -.333E-14 -.888E-15   0.248E-26 -.149E-26 0.846E-26   0.847E-12 0.165E-12 0.222E-13
   0.803E-07 0.266E+02 -.266E+02   -.813E-13 -.252E+02 0.252E+02   0.213E-20 -.132E+01 0.132E+01   -.452E-11 0.209E-03 -.209E-03
   -.345E+02 -.144E+02 0.345E+02   0.347E+02 0.118E+02 -.347E+02   -.175E+00 0.261E+01 0.175E+00   -.995E-03 0.302E-02 0.995E-03
   0.345E+02 -.345E+02 0.144E+02   -.347E+02 0.347E+02 -.118E+02   0.175E+00 -.175E+00 -.261E+01   0.995E-03 -.995E-03 -.302E-02
   -.985E-11 0.413E-10 0.665E-11   -.837E-13 0.167E-12 0.924E-13   0.183E-25 0.238E-25 0.365E-25   0.606E-11 -.489E-12 -.747E-12
   0.306E-11 -.378E-12 0.197E-10   0.186E-12 0.644E-13 -.103E-12   0.645E-25 0.345E-26 -.122E-25   0.600E-12 -.490E-12 -.793E-13
   -.345E+02 0.345E+02 -.144E+02   0.347E+02 -.347E+02 0.118E+02   -.175E+00 0.175E+00 0.261E+01   -.995E-03 0.995E-03 0.302E-02
   -.266E+02 0.482E-07 -.266E+02   0.252E+02 0.151E-13 0.252E+02   0.132E+01 -.888E-19 0.132E+01   -.209E-03 0.313E-11 -.209E-03
   0.144E+02 0.345E+02 0.345E+02   -.118E+02 -.347E+02 -.347E+02   -.261E+01 0.175E+00 0.175E+00   -.302E-02 0.995E-03 0.995E-03
   0.345E+02 0.144E+02 -.345E+02   -.347E+02 -.118E+02 0.347E+02   0.175E+00 -.261E+01 -.175E+00   0.995E-03 -.302E-02 -.995E-03
   -.266E+02 -.266E+02 0.118E-04   0.252E+02 0.252E+02 -.320E-13   0.132E+01 0.132E+01 0.831E-20   -.209E-03 -.209E-03 -.116E-11
   -.803E-07 -.266E+02 0.266E+02   0.338E-13 0.252E+02 -.252E+02   0.753E-19 0.132E+01 -.132E+01   0.135E-11 -.209E-03 0.209E-03
   0.291E-11 0.325E-11 0.177E-10   0.790E-13 -.129E-12 -.178E-14   -.475E-25 -.217E-25 0.380E-27   0.359E-12 -.735E-12 0.147E-11
   0.266E+02 -.482E-07 0.266E+02   -.252E+02 -.639E-13 -.252E+02   -.132E+01 -.179E-18 -.132E+01   0.209E-03 0.868E-12 0.209E-03
   0.266E+02 0.266E+02 -.118E-04   -.252E+02 -.252E+02 -.639E-13   -.132E+01 -.132E+01 -.122E-18   0.209E-03 0.209E-03 0.950E-11
   -.144E+02 -.345E+02 -.345E+02   0.118E+02 0.347E+02 0.347E+02   0.261E+01 -.175E+00 -.175E+00   0.302E-02 -.995E-03 -.995E-03
   0.806E-11 0.304E-10 0.349E-10   -.362E-12 -.639E-13 0.000E+00   -.298E-25 0.309E-25 -.476E-26   -.585E-11 0.235E-11 0.103E-11
   -.211E+03 -.156E+03 0.211E+03   0.213E+03 0.157E+03 -.213E+03   -.209E+01 -.726E+00 0.209E+01   -.281E-03 -.138E-03 0.281E-03
   0.194E+03 -.194E+03 0.197E+03   -.194E+03 0.194E+03 -.197E+03   0.216E-01 -.216E-01 -.157E+00   -.861E-03 0.861E-03 0.612E-03
   0.218E+03 -.218E+03 -.218E+03   -.221E+03 0.221E+03 0.221E+03   0.332E+01 -.332E+01 -.332E+01   -.399E-03 0.399E-03 0.399E-03
   -.197E+03 -.194E+03 -.194E+03   0.197E+03 0.194E+03 0.194E+03   0.157E+00 -.216E-01 -.216E-01   -.612E-03 0.861E-03 0.861E-03
   -.211E+03 0.211E+03 -.156E+03   0.213E+03 -.213E+03 0.157E+03   -.209E+01 0.209E+01 -.726E+00   -.281E-03 0.281E-03 -.138E-03
   0.194E+03 0.197E+03 -.194E+03   -.194E+03 -.197E+03 0.194E+03   0.216E-01 -.157E+00 -.216E-01   -.861E-03 0.612E-03 0.861E-03
   0.156E+03 0.211E+03 0.211E+03   -.157E+03 -.213E+03 -.213E+03   0.726E+00 0.209E+01 0.209E+01   0.138E-03 0.281E-03 0.281E-03
   -.218E+03 0.218E+03 0.218E+03   0.221E+03 -.221E+03 -.221E+03   -.332E+01 0.332E+01 0.332E+01   0.399E-03 -.399E-03 -.399E-03
   -.184E+03 -.180E+03 0.193E+03   0.184E+03 0.179E+03 -.192E+03   -.622E-01 0.310E+00 -.332E+00   0.504E-03 0.178E-03 -.119E-03
   -.180E+03 -.193E+03 -.184E+03   0.179E+03 0.192E+03 0.184E+03   0.310E+00 0.332E+00 -.622E-01   0.178E-03 0.119E-03 0.504E-03
   -.184E+03 0.193E+03 -.180E+03   0.184E+03 -.192E+03 0.179E+03   -.622E-01 -.332E+00 0.310E+00   0.504E-03 -.119E-03 0.178E-03
   -.187E+03 0.187E+03 0.187E+03   0.187E+03 -.186E+03 -.187E+03   -.188E+00 -.684E+00 0.188E+00   0.735E-03 0.140E-02 -.735E-03
   0.197E+03 0.194E+03 0.194E+03   -.197E+03 -.194E+03 -.194E+03   -.157E+00 0.216E-01 0.216E-01   0.612E-03 -.861E-03 -.861E-03
   0.211E+03 0.156E+03 -.211E+03   -.213E+03 -.157E+03 0.213E+03   0.209E+01 0.726E+00 -.209E+01   0.281E-03 0.138E-03 -.281E-03
   0.187E+03 -.187E+03 -.187E+03   -.186E+03 0.187E+03 0.187E+03   -.684E+00 -.188E+00 -.188E+00   0.140E-02 0.735E-03 0.735E-03
   0.184E+03 -.193E+03 0.180E+03   -.184E+03 0.192E+03 -.179E+03   0.622E-01 0.332E+00 -.310E+00   -.504E-03 0.119E-03 -.178E-03
   -.194E+03 -.197E+03 0.194E+03   0.194E+03 0.197E+03 -.194E+03   -.216E-01 0.157E+00 0.216E-01   0.861E-03 -.612E-03 -.861E-03
   -.187E+03 0.187E+03 0.187E+03   0.187E+03 -.187E+03 -.186E+03   -.188E+00 0.188E+00 -.684E+00   0.735E-03 -.735E-03 0.140E-02
   0.180E+03 0.184E+03 0.193E+03   -.179E+03 -.184E+03 -.192E+03   -.310E+00 0.622E-01 -.332E+00   -.178E-03 -.504E-03 -.119E-03
   0.211E+03 -.211E+03 0.156E+03   -.213E+03 0.213E+03 -.157E+03   0.209E+01 -.209E+01 0.726E+00   0.281E-03 -.281E-03 0.138E-03
   0.187E+03 -.187E+03 -.187E+03   -.187E+03 0.186E+03 0.187E+03   0.188E+00 0.684E+00 -.188E+00   -.735E-03 -.140E-02 0.735E-03
   0.184E+03 0.180E+03 -.193E+03   -.184E+03 -.179E+03 0.192E+03   0.622E-01 -.310E+00 0.332E+00   -.504E-03 -.178E-03 0.119E-03
   -.193E+03 0.184E+03 -.180E+03   0.192E+03 -.184E+03 0.179E+03   0.332E+00 0.622E-01 0.310E+00   0.119E-03 -.504E-03 0.178E-03
   -.180E+03 -.184E+03 -.193E+03   0.179E+03 0.184E+03 0.192E+03   0.310E+00 -.622E-01 0.332E+00   0.178E-03 0.504E-03 0.119E-03
   -.193E+03 -.180E+03 0.184E+03   0.192E+03 0.179E+03 -.184E+03   0.332E+00 0.310E+00 0.622E-01   0.119E-03 0.178E-03 -.504E-03
   0.187E+03 -.187E+03 -.187E+03   -.187E+03 0.187E+03 0.186E+03   0.188E+00 -.188E+00 0.684E+00   -.735E-03 0.735E-03 -.140E-02
   -.194E+03 0.194E+03 -.197E+03   0.194E+03 -.194E+03 0.197E+03   -.216E-01 0.216E-01 0.157E+00   0.861E-03 -.861E-03 -.612E-03
   0.180E+03 0.193E+03 0.184E+03   -.179E+03 -.192E+03 -.184E+03   -.310E+00 -.332E+00 0.622E-01   -.178E-03 -.119E-03 -.504E-03
   -.156E+03 -.211E+03 -.211E+03   0.157E+03 0.213E+03 0.213E+03   -.726E+00 -.209E+01 -.209E+01   -.138E-03 -.281E-03 -.281E-03
   -.187E+03 0.187E+03 0.187E+03   0.186E+03 -.187E+03 -.187E+03   0.684E+00 0.188E+00 0.188E+00   -.140E-02 -.735E-03 -.735E-03
   0.193E+03 0.180E+03 -.184E+03   -.192E+03 -.179E+03 0.184E+03   -.332E+00 -.310E+00 -.622E-01   -.119E-03 -.178E-03 0.504E-03
   0.193E+03 -.184E+03 0.180E+03   -.192E+03 0.184E+03 -.179E+03   -.332E+00 -.622E-01 -.310E+00   -.119E-03 0.504E-03 -.178E-03
 -----------------------------------------------------------------------------------------------
   -.212E-10 0.137E-09 -.263E-09   0.654E-12 0.455E-12 -.682E-12   0.555E-15 0.185E-14 0.500E-15   -.281E-11 0.593E-11 0.101E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01345      0.00653      0.00653         0.025433      0.020035      0.020035
      2.38723      7.19552      7.19552        -0.025433     -0.020035     -0.020035
      4.79484      0.00653      4.78792        -0.020035      0.020035     -0.025433
      4.79484      4.78792      0.00653        -0.020035     -0.025433      0.020035
      7.20857      2.41413      7.19552         0.020035      0.025433     -0.020035
      7.20857      7.19552      2.41413         0.020035     -0.020035      0.025433
      1.20034      3.60102      3.60102        -0.000000      0.000000     -0.000000
      1.20034      1.19162      6.01042        -0.000000     -0.009287      0.009287
      8.38320      8.38317      6.02088        -0.008618     -0.000090      0.008618
      3.62020      1.18116      8.42160         0.008618     -0.008618      0.000090
      6.00170      8.40238      8.40238        -0.000000      0.000000     -0.000000
      1.20034      3.60102      8.40238        -0.000000      0.000000     -0.000000
      8.38320      6.02088      8.38317        -0.008618      0.008618     -0.000090
      3.60974      3.60102      6.01042         0.009287      0.000000      0.009287
      6.02092      6.02088      6.02088         0.000090      0.008618      0.008618
      3.62020      8.42160      1.18116         0.008618      0.000090     -0.008618
      3.60974      6.01042      3.60102         0.009287      0.009287     -0.000000
      1.20034      6.01042      1.19162        -0.000000      0.009287     -0.009287
      1.20034      8.40238      3.60102        -0.000000      0.000000     -0.000000
      8.39366      3.60102      1.19162        -0.009287      0.000000     -0.009287
      8.39366      1.19162      3.60102        -0.009287     -0.009287     -0.000000
      5.98249      1.18116      1.18116        -0.000090     -0.008618     -0.008618
      6.00170      3.60102      3.60102        -0.000000      0.000000     -0.000000
      1.03516      1.18334      3.76620        -0.005781     -0.024513      0.005781
      6.12932      8.27477      6.13624        -0.010357      0.010357      0.008716
      3.75087      1.05049      1.05049         0.034400     -0.034400     -0.034400
      8.26785      8.27477      8.27477        -0.008716      0.010357      0.010357
      1.03516      3.76620      1.18334        -0.005781      0.005781     -0.024513
      6.12932      6.13624      8.27477        -0.010357      0.008716      0.010357
      3.61802      3.76620      3.76620         0.024513      0.005781      0.005781
      8.25253      6.15156      6.15156        -0.034400      0.034400      0.034400
      1.06120      5.86271      8.52261        -0.019480      0.000164      0.001301
      3.46203      8.28215      3.46188         0.000164     -0.001301     -0.019480
      1.06120      8.52261      5.86271        -0.019480      0.001301      0.000164
      3.47089      6.12662      1.33048         0.006187     -0.000730     -0.006187
      3.73556      8.53000      8.53000         0.008716     -0.010357     -0.010357
      1.36552      6.01870      3.43585         0.005781      0.024513     -0.005781
      3.72594      5.87157      5.87157        -0.000730      0.006187      0.006187
      1.33948      8.28215      1.33934         0.019480     -0.001301     -0.000164
      5.87409      1.06581      8.53000         0.010357     -0.008716     -0.010357
      3.47089      1.33048      6.12662         0.006187     -0.006187     -0.000730
      8.54138      3.74016      8.52261        -0.000164      0.019480      0.001301
      1.36552      3.43585      6.01870         0.005781     -0.005781      0.024513
      8.53252      1.07543      5.87157        -0.006187      0.000730      0.006187
      1.33948      1.33934      8.28215         0.019480     -0.000164     -0.001301
      5.88147      3.74016      5.86271        -0.001301      0.019480      0.000164
      3.46203      3.46188      8.28215         0.000164     -0.019480     -0.001301
      5.88147      5.86271      3.74016        -0.001301      0.000164      0.019480
      8.53252      5.87157      1.07543        -0.006187      0.006187      0.000730
      5.87409      8.53000      1.06581         0.010357     -0.010357     -0.008716
      8.54138      8.52261      3.74016        -0.000164      0.001301      0.019480
      8.38538      3.43585      3.43585        -0.024513     -0.005781     -0.005781
      8.27747      1.33048      1.33048         0.000730     -0.006187     -0.006187
      6.12193      1.33934      3.46188         0.001301     -0.000164     -0.019480
      6.12193      3.46188      1.33934         0.001301     -0.019480     -0.000164
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.98444323 eV

  energy  without entropy=     -299.98444323  energy(sigma->0) =     -299.98444323
 
 d Force = 0.6519844E-03[ 0.418E-03, 0.885E-03]  d Energy = 0.8229652E-03-0.171E-03
 d Force = 0.8457630E+00[ 0.841E+00, 0.851E+00]  d Ewald  = 0.8457758E+00-0.128E-04


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


    POTLOK:  cpu time    0.1018: real time    0.1023


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




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


    WAVPRE:  cpu time    0.0201: real time    0.0218
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.9027: real time    0.9082
     LOOP+:  cpu time  107.2676: real time  108.0001


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


    POTLOK:  cpu time    0.0986: real time    0.1045
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time   11.8977: real time   11.9731
 BZINTS: Fermi energy:  6.930219;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.326934
       DOS:  cpu time    0.0052: real time    0.0052
    CHARGE:  cpu time    0.5073: real time    0.5104
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   12.5242: real time   12.6088

 eigenvalue-minimisations  :  7680
 total energy-change (2. order) : 0.1473416E-01  (-0.3553651E-01)
 number of electron     452.9999766 magnetization       3.0756748
 augmentation part      132.0057914 magnetization       2.0442108

 Broyden mixing:
  rms(total) = 0.33304E-01    rms(broyden)= 0.33087E-01
  rms(prec ) = 0.35013E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29678.88748755
  -Hartree energ DENC   =    -22754.58551441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.51843748
  PAW double counting   =     63217.14557447   -66061.40362012
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.76309076
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.96971883 eV

  energy without entropy =     -299.96971883  energy(sigma->0) =     -299.96971883


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




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


    POTLOK:  cpu time    0.0942: real time    0.0963
    SETDIJ:  cpu time    0.0128: real time    0.0128
     EDDAV:  cpu time    9.1882: real time    9.2464
 BZINTS: Fermi energy:  6.929209;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327568
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5101: real time    0.5133
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    9.8121: real time    9.8757

 eigenvalue-minimisations  :  5712
 total energy-change (2. order) :-0.1453294E-01  (-0.1473088E-01)
 number of electron     452.9999766 magnetization       3.0745912
 augmentation part      132.0214851 magnetization       2.0422851

 Broyden mixing:
  rms(total) = 0.19094E-01    rms(broyden)= 0.19077E-01
  rms(prec ) = 0.22129E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7016
  0.7016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29678.88748755
  -Hartree energ DENC   =    -22754.26269361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50804485
  PAW double counting   =     63219.10445780   -66063.29620962
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.15634571
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98425177 eV

  energy without entropy =     -299.98425177  energy(sigma->0) =     -299.98425177


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




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


    POTLOK:  cpu time    0.0903: real time    0.0969
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   11.1170: real time   11.1877
 BZINTS: Fermi energy:  6.931239;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.325927
       DOS:  cpu time    0.0050: real time    0.0050
    CHARGE:  cpu time    0.5337: real time    0.5375
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   11.7616: real time   11.8428

 eigenvalue-minimisations  :  7104
 total energy-change (2. order) :-0.8332587E-03  (-0.6141576E-03)
 number of electron     452.9999766 magnetization       3.0740176
 augmentation part      131.9964451 magnetization       2.0437408

 Broyden mixing:
  rms(total) = 0.27760E-01    rms(broyden)= 0.27749E-01
  rms(prec ) = 0.38241E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4632
  0.7021  0.2243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29678.88748755
  -Hartree energ DENC   =    -22754.87456966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52686285
  PAW double counting   =     63218.41942040   -66062.73011383
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.44517930
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98508503 eV

  energy without entropy =     -299.98508503  energy(sigma->0) =     -299.98508503


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




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


    POTLOK:  cpu time    0.1096: real time    0.1107
    SETDIJ:  cpu time    0.0136: real time    0.0137
     EDDAV:  cpu time   10.2116: real time   10.2759
 BZINTS: Fermi energy:  6.930642;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327630
       DOS:  cpu time    0.0043: real time    0.0043
    CHARGE:  cpu time    0.5042: real time    0.5078
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   10.8459: real time   10.9149

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) : 0.3939914E-03  (-0.1986437E-03)
 number of electron     452.9999766 magnetization       3.0734493
 augmentation part      132.0048573 magnetization       2.0408487

 Broyden mixing:
  rms(total) = 0.12641E-01    rms(broyden)= 0.12626E-01
  rms(prec ) = 0.14678E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6461
  0.8853  0.8853  0.1676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29678.88748755
  -Hartree energ DENC   =    -22754.65578666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52052495
  PAW double counting   =     63217.81492114   -66062.08674770
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.69609727
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98469104 eV

  energy without entropy =     -299.98469104  energy(sigma->0) =     -299.98469104


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




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


    POTLOK:  cpu time    0.0917: real time    0.0966
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.5183: real time   10.5837
 BZINTS: Fermi energy:  6.928773;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327237
       DOS:  cpu time    0.0042: real time    0.0042
    CHARGE:  cpu time    0.5068: real time    0.5101
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   11.1367: real time   11.2102

 eigenvalue-minimisations  :  6672
 total energy-change (2. order) : 0.5169478E-04  (-0.5315382E-04)
 number of electron     452.9999766 magnetization       3.0720010
 augmentation part      132.0262647 magnetization       2.0429015

 Broyden mixing:
  rms(total) = 0.14556E-01    rms(broyden)= 0.14551E-01
  rms(prec ) = 0.19785E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6515
  1.1019  1.1019  0.1618  0.2403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29678.88748755
  -Hartree energ DENC   =    -22754.10284204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50538131
  PAW double counting   =     63215.87887965   -66060.05001678
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.33453598
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98463934 eV

  energy without entropy =     -299.98463934  energy(sigma->0) =     -299.98463934


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




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


    POTLOK:  cpu time    0.0954: real time    0.0968
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    9.9804: real time   10.0436
 BZINTS: Fermi energy:  6.929132;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.326719
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5051: real time    0.5084
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time   10.6009: real time   10.6688

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) : 0.2679998E-03  (-0.6025972E-04)
 number of electron     452.9999766 magnetization       3.0717032
 augmentation part      132.0212814 magnetization       2.0377163

 Broyden mixing:
  rms(total) = 0.92971E-02    rms(broyden)= 0.92902E-02
  rms(prec ) = 0.12180E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6799
  1.3017  1.3017  0.4519  0.1574  0.1870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29678.88748755
  -Hartree energ DENC   =    -22754.25118574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50981640
  PAW double counting   =     63215.10580771   -66059.30141765
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.16588657
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98437134 eV

  energy without entropy =     -299.98437134  energy(sigma->0) =     -299.98437134


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.0967
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.1238: real time   10.1902
 BZINTS: Fermi energy:  6.931003;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.328004
       DOS:  cpu time    0.0049: real time    0.0050
    CHARGE:  cpu time    0.5049: real time    0.5082
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   10.7424: real time   10.8161

 eigenvalue-minimisations  :  6336
 total energy-change (2. order) :-0.7421265E-03  (-0.3326710E-04)
 number of electron     452.9999766 magnetization       3.0705362
 augmentation part      132.0054738 magnetization       2.0407954

 Broyden mixing:
  rms(total) = 0.65709E-02    rms(broyden)= 0.65672E-02
  rms(prec ) = 0.88107E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7405
  1.9542  1.1844  0.7197  0.2567  0.1749  0.1533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29678.88748755
  -Hartree energ DENC   =    -22754.68041717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52217337
  PAW double counting   =     63215.19749144   -66059.46847210
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.67438351
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98511347 eV

  energy without entropy =     -299.98511347  energy(sigma->0) =     -299.98511347


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




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


    POTLOK:  cpu time    0.0970: real time    0.0980
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    9.7520: real time    9.8194
 BZINTS: Fermi energy:  6.930710;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.326926
       DOS:  cpu time    0.0050: real time    0.0051
    CHARGE:  cpu time    0.5040: real time    0.5073
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   10.3741: real time   10.4458

 eigenvalue-minimisations  :  6096
 total energy-change (2. order) : 0.7181388E-03  (-0.2295694E-04)
 number of electron     452.9999766 magnetization       3.0698424
 augmentation part      132.0013441 magnetization       2.0381435

 Broyden mixing:
  rms(total) = 0.56296E-02    rms(broyden)= 0.56260E-02
  rms(prec ) = 0.79760E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7309
  2.3898  0.9975  0.8778  0.3241  0.2097  0.1681  0.1490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29678.88748755
  -Hartree energ DENC   =    -22754.76642321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52453905
  PAW double counting   =     63215.00331304   -66059.29042461
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.57389412
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98439533 eV

  energy without entropy =     -299.98439533  energy(sigma->0) =     -299.98439533


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.0972
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    9.0509: real time    9.1086
 BZINTS: Fermi energy:  6.930310;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327374
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5051: real time    0.5081
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    9.6695: real time    9.7352

 eigenvalue-minimisations  :  5472
 total energy-change (2. order) :-0.3292790E-03  (-0.6707837E-05)
 number of electron     452.9999766 magnetization       3.0694167
 augmentation part      132.0094601 magnetization       2.0383286

 Broyden mixing:
  rms(total) = 0.93875E-03    rms(broyden)= 0.93435E-03
  rms(prec ) = 0.10161E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7403
  2.4917  0.9252  0.8300  0.8300  0.3249  0.2034  0.1684  0.1490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29678.88748755
  -Hartree energ DENC   =    -22754.54639304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.51836341
  PAW double counting   =     63214.44088783   -66058.68877398
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.82730334
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98472461 eV

  energy without entropy =     -299.98472461  energy(sigma->0) =     -299.98472461


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0907: real time    0.0965
    SETDIJ:  cpu time    0.0129: real time    0.0129
     EDDAV:  cpu time    6.1241: real time    6.1633
 BZINTS: Fermi energy:  6.930265;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327377
       DOS:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    6.2324: real time    6.2776

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.5303569E-05  (-0.3975984E-06)
 number of electron     452.9999766 magnetization       3.0694167
 augmentation part      132.0094601 magnetization       2.0383286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29678.88748755
  -Hartree energ DENC   =    -22754.53819239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.51816452
  PAW double counting   =     63214.02662795   -66058.26998218
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.83983171
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98471931 eV

  energy without entropy =     -299.98471931  energy(sigma->0) =     -299.98471931


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406  0.9804  0.9698
  (the norm of the test charge is              1.0000)
       1 -74.4679       2 -74.4679       3 -74.4679       4 -74.4679       5 -74.4679
       6 -74.4679       7 -74.0995       8 -66.6283       9 -66.6024      10 -66.6024
      11 -66.6901      12 -66.3724      13 -66.6024      14 -66.6283      15 -66.6024
      16 -66.6024      17 -66.6283      18 -66.6283      19 -66.3724      20 -66.6283
      21 -66.6283      22 -66.6024      23 -66.3724      24 -85.2167      25 -85.6435
      26 -85.1104      27 -85.6435      28 -85.2167      29 -85.6435      30 -85.2167
      31 -85.1104      32 -85.4808      33 -85.4808      34 -85.4808      35 -85.5197
      36 -85.6435      37 -85.2167      38 -85.5197      39 -85.4808      40 -85.6435
      41 -85.5197      42 -85.4808      43 -85.2167      44 -85.5197      45 -85.4808
      46 -85.4808      47 -85.4808      48 -85.4808      49 -85.5197      50 -85.6435
      51 -85.4808      52 -85.2167      53 -85.5197      54 -85.4808      55 -85.4808
 
 
 
 E-fermi :   6.9303     XC(G=0): -10.6605     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.8888      1.00000
      2     -51.8888      1.00000
      3     -51.8395      1.00000
      4     -51.7900      1.00000
      5     -51.7900      1.00000
      6     -51.7900      1.00000
      7     -51.7802      1.00000
      8     -51.7802      1.00000
      9     -51.7802      1.00000
     10     -51.6852      1.00000
     11     -51.6842      1.00000
     12     -51.6842      1.00000
     13     -51.6822      1.00000
     14     -51.6822      1.00000
     15     -51.6810      1.00000
     16     -51.6744      1.00000
     17     -51.6744      1.00000
     18     -51.6744      1.00000
     19     -51.6743      1.00000
     20     -51.6743      1.00000
     21     -51.6735      1.00000
     22     -51.6735      1.00000
     23     -51.6733      1.00000
     24     -51.6728      1.00000
     25     -51.6728      1.00000
     26     -51.6724      1.00000
     27     -51.6718      1.00000
     28     -51.6700      1.00000
     29     -51.6699      1.00000
     30     -51.6660      1.00000
     31     -51.6660      1.00000
     32     -51.6660      1.00000
     33     -51.6660      1.00000
     34     -51.6610      1.00000
     35     -51.6606      1.00000
     36     -51.6606      1.00000
     37     -51.6604      1.00000
     38     -51.6604      1.00000
     39     -51.6602      1.00000
     40     -51.6334      1.00000
     41     -51.6334      1.00000
     42     -51.6329      1.00000
     43     -51.6329      1.00000
     44     -51.6328      1.00000
     45     -51.6328      1.00000
     46     -51.6211      1.00000
     47     -51.6211      1.00000
     48     -51.6210      1.00000
     49      -8.7674      1.00000
     50      -7.9600      1.00000
     51      -7.8862      1.00000
     52      -7.8862      1.00000
     53      -7.8551      1.00000
     54      -7.7891      1.00000
     55      -7.7891      1.00000
     56      -7.1710      1.00000
     57      -6.9132      1.00000
     58      -6.9093      1.00000
     59      -6.9093      1.00000
     60      -6.9072      1.00000
     61      -6.9072      1.00000
     62      -6.7718      1.00000
     63      -6.7718      1.00000
     64      -6.7171      1.00000
     65      -6.7109      1.00000
     66      -6.7109      1.00000
     67      -6.4926      1.00000
     68      -6.4926      1.00000
     69      -6.4896      1.00000
     70      -6.4596      1.00000
     71      -6.3606      1.00000
     72      -6.3606      1.00000
     73      -6.1816      1.00000
     74      -6.1711      1.00000
     75      -6.1447      1.00000
     76      -6.1447      1.00000
     77      -6.0163      1.00000
     78      -5.9350      1.00000
     79      -5.9350      1.00000
     80      -5.7909      1.00000
     81      -1.5830      1.00000
     82      -0.7277      1.00000
     83      -0.4480      1.00000
     84      -0.2428      1.00000
     85      -0.2428      1.00000
     86       0.0763      1.00000
     87       0.0763      1.00000
     88       0.0763      1.00000
     89       0.1225      1.00000
     90       0.1225      1.00000
     91       0.4409      1.00000
     92       0.4409      1.00000
     93       0.4519      1.00000
     94       0.6309      1.00000
     95       0.6309      1.00000
     96       0.8633      1.00000
     97       0.9372      1.00000
     98       0.9372      1.00000
     99       1.0482      1.00000
    100       1.0482      1.00000
    101       1.0591      1.00000
    102       1.1355      1.00000
    103       1.1355      1.00000
    104       1.2039      1.00000
    105       1.2578      1.00000
    106       1.6113      1.00000
    107       1.6113      1.00000
    108       1.7621      1.00000
    109       1.7621      1.00000
    110       1.8653      1.00000
    111       1.8828      1.00000
    112       1.8828      1.00000
    113       1.9158      1.00000
    114       1.9505      1.00000
    115       1.9505      1.00000
    116       1.9652      1.00000
    117       1.9729      1.00000
    118       2.0077      1.00000
    119       2.0077      1.00000
    120       2.0357      1.00000
    121       2.0537      1.00000
    122       2.0537      1.00000
    123       2.0737      1.00000
    124       2.1510      1.00000
    125       2.1510      1.00000
    126       2.1866      1.00000
    127       2.2124      1.00000
    128       2.2765      1.00000
    129       2.2765      1.00000
    130       2.3227      1.00000
    131       2.3227      1.00000
    132       2.4719      1.00000
    133       2.4719      1.00000
    134       2.5551      1.00000
    135       2.5551      1.00000
    136       2.8280      1.00000
    137       2.8428      1.00000
    138       2.8428      1.00000
    139       2.8584      1.00000
    140       2.8584      1.00000
    141       2.8650      1.00000
    142       2.9254      1.00000
    143       2.9573      1.00000
    144       3.0099      1.00000
    145       3.0099      1.00000
    146       3.0833      1.00000
    147       3.1204      1.00000
    148       3.1204      1.00000
    149       3.1221      1.00000
    150       3.1270      1.00000
    151       3.1270      1.00000
    152       3.1863      1.00000
    153       3.2415      1.00000
    154       3.2415      1.00000
    155       3.3512      1.00000
    156       3.3512      1.00000
    157       3.3669      1.00000
    158       3.6328      1.00000
    159       3.7387      1.00000
    160       3.9417      1.00000
    161       3.9417      1.00000
    162       4.1024      1.00000
    163       4.1024      1.00000
    164       4.1317      1.00000
    165       4.1712      1.00000
    166       4.1903      1.00000
    167       4.1903      1.00000
    168       4.4608      1.00000
    169       4.5500      1.00000
    170       4.5500      1.00000
    171       4.5813      1.00000
    172       4.5813      1.00000
    173       4.7344      1.00000
    174       4.7349      1.00000
    175       4.7930      1.00000
    176       4.7930      1.00000
    177       5.0305      1.00000
    178       5.0505      1.00000
    179       5.0505      1.00000
    180       5.1412      1.00000
    181       5.1412      1.00000
    182       5.2394      1.00000
    183       5.2394      1.00000
    184       5.2736      1.00000
    185       5.3640      1.00000
    186       5.5197      1.00000
    187       5.5226      1.00000
    188       5.5226      1.00000
    189       5.5559      1.00000
    190       5.5559      1.00000
    191       5.5619      1.00000
    192       5.5619      1.00000
    193       5.5670      1.00000
    194       5.5807      1.00000
    195       5.5980      1.00000
    196       5.6027      1.00000
    197       5.6027      1.00000
    198       5.6292      1.00000
    199       5.6292      1.00000
    200       5.6468      1.00000
    201       5.6873      1.00000
    202       5.6873      1.00000
    203       5.7164      1.00000
    204       5.7284      1.00000
    205       5.7284      1.00000
    206       5.7338      1.00000
    207       5.7755      1.00000
    208       5.7800      1.00000
    209       5.7800      1.00000
    210       5.8081      1.00000
    211       5.8540      1.00000
    212       5.8891      1.00000
    213       5.8891      1.00000
    214       5.9493      1.00000
    215       5.9493      1.00000
    216       5.9729      1.00000
    217       5.9729      1.00000
    218       6.0736      1.00000
    219       6.2245      1.00000
    220       6.2311      1.00000
    221       6.2311      1.00000
    222       6.2435      1.00000
    223       6.2656      1.00000
    224       6.2656      1.00000
    225       6.3744      1.00000
    226       6.4187      1.00000
    227       6.4187      1.14494
    228       6.4908      1.24490
    229       6.5713      1.37371
    230       6.5713      1.03355
    231       6.7266      0.55519
    232       6.7266      0.36314
    233       6.7407      0.27772
    234       6.9567      0.00000
    235       6.9781      0.00000
    236       6.9781      0.00000
    237       7.6098      0.00000
    238       7.6098      0.00000
    239       7.8821      0.00000
    240       7.9159      0.00000
    241       7.9159      0.00000
    242       7.9626      0.00000
    243       7.9626      0.00000
    244       8.0475      0.00000
    245       8.0499      0.00000
    246       8.0823      0.00000
    247       8.0823      0.00000
    248       8.1310      0.00000
    249       8.1584      0.00000
    250       8.2143      0.00000
    251       8.2143      0.00000
    252       8.3373      0.00000
    253       8.3373      0.00000
    254       8.4066      0.00000
    255       8.4066      0.00000
    256       8.4681      0.00000
    257       8.6486      0.00000
    258       9.0712      0.00000
    259       9.2767      0.00000
    260       9.2767      0.00000
    261       9.8127      0.00000
    262      10.7351      0.00000
    263      10.7351      0.00000
    264      11.0061      0.00000
    265      11.0061      0.00000
    266      11.0559      0.00000
    267      11.1823      0.00000
    268      11.1889      0.00000
    269      11.1889      0.00000
    270      11.4565      0.00000
    271      11.4565      0.00000
    272      11.4660      0.00000
    273      11.6324      0.00000
    274      11.6324      0.00000
    275      11.8308      0.00000
    276      11.9586      0.00000
    277      12.1466      0.00000
    278      12.1810      0.00000
    279      12.1810      0.00000
    280      12.1959      0.00000
    281      12.1959      0.00000
    282      12.4029      0.00000
    283      12.5300      0.00000
    284      12.5949      0.00000
    285      12.5949      0.00000
    286      12.6313      0.00000
    287      12.6708      0.00000
    288      12.6708      0.00000
    289      12.9421      0.00000
    290      12.9421      0.00000
    291      12.9491      0.00000
    292      12.9491      0.00000
    293      13.0130      0.00000
    294      13.0979      0.00000
    295      13.0979      0.00000
    296      13.1784      0.00000
    297      13.1784      0.00000
    298      13.2022      0.00000
    299      13.3341      0.00000
    300      13.3839      0.00000
    301      13.3839      0.00000
    302      13.4070      0.00000
    303      13.4505      0.00000
    304      13.6402      0.00000
    305      13.6402      0.00000
    306      13.8234      0.00000
    307      13.8296      0.00000
    308      13.8296      0.00000
    309      14.2861      0.00000
    310      14.4083      0.00000
    311      14.4083      0.00000
    312      14.5149      0.00000
    313      14.5149      0.00000
    314      14.8270      0.00000
    315      14.8270      0.00000
    316      14.8356      0.00000
    317      14.8769      0.00000
    318      14.9161      0.00000
    319      14.9586      0.00000
    320      14.9719      0.00000
    321      14.9719      0.00000
    322      14.9780      0.00000
    323      14.9780      0.00000
    324      15.2175      0.00000
    325      15.3407      0.00000
    326      15.3580      0.00000
    327      15.3784      0.00000
    328      15.3784      0.00000
    329      15.4321      0.00000
    330      15.4321      0.00000
    331      15.5687      0.00000
    332      15.5687      0.00000
    333      15.5780      0.00000
    334      15.6132      0.00000
    335      15.6301      0.00000
    336      15.6301      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.8888      1.00000
      2     -51.8888      1.00000
      3     -51.8395      1.00000
      4     -51.7900      1.00000
      5     -51.7900      1.00000
      6     -51.7900      1.00000
      7     -51.7802      1.00000
      8     -51.7802      1.00000
      9     -51.7802      1.00000
     10     -51.6852      1.00000
     11     -51.6842      1.00000
     12     -51.6842      1.00000
     13     -51.6822      1.00000
     14     -51.6822      1.00000
     15     -51.6811      1.00000
     16     -51.6745      1.00000
     17     -51.6744      1.00000
     18     -51.6743      1.00000
     19     -51.6743      1.00000
     20     -51.6742      1.00000
     21     -51.6739      1.00000
     22     -51.6738      1.00000
     23     -51.6733      1.00000
     24     -51.6728      1.00000
     25     -51.6726      1.00000
     26     -51.6721      1.00000
     27     -51.6721      1.00000
     28     -51.6699      1.00000
     29     -51.6699      1.00000
     30     -51.6660      1.00000
     31     -51.6660      1.00000
     32     -51.6660      1.00000
     33     -51.6660      1.00000
     34     -51.6609      1.00000
     35     -51.6607      1.00000
     36     -51.6606      1.00000
     37     -51.6604      1.00000
     38     -51.6603      1.00000
     39     -51.6602      1.00000
     40     -51.6334      1.00000
     41     -51.6334      1.00000
     42     -51.6329      1.00000
     43     -51.6328      1.00000
     44     -51.6328      1.00000
     45     -51.6328      1.00000
     46     -51.6211      1.00000
     47     -51.6211      1.00000
     48     -51.6210      1.00000
     49      -8.5519      1.00000
     50      -8.4809      1.00000
     51      -7.8655      1.00000
     52      -7.8480      1.00000
     53      -7.8463      1.00000
     54      -7.7532      1.00000
     55      -7.2923      1.00000
     56      -7.2857      1.00000
     57      -7.1366      1.00000
     58      -7.1320      1.00000
     59      -7.1250      1.00000
     60      -6.9204      1.00000
     61      -6.7368      1.00000
     62      -6.7307      1.00000
     63      -6.6888      1.00000
     64      -6.6177      1.00000
     65      -6.6061      1.00000
     66      -6.6028      1.00000
     67      -6.5905      1.00000
     68      -6.4561      1.00000
     69      -6.4226      1.00000
     70      -6.3989      1.00000
     71      -6.3220      1.00000
     72      -6.3046      1.00000
     73      -6.2871      1.00000
     74      -6.2485      1.00000
     75      -6.2095      1.00000
     76      -6.0833      1.00000
     77      -6.0293      1.00000
     78      -5.9457      1.00000
     79      -5.9436      1.00000
     80      -5.8480      1.00000
     81      -1.0672      1.00000
     82      -0.9691      1.00000
     83      -0.5526      1.00000
     84      -0.3424      1.00000
     85      -0.1231      1.00000
     86       0.0454      1.00000
     87       0.0488      1.00000
     88       0.1594      1.00000
     89       0.1961      1.00000
     90       0.2392      1.00000
     91       0.2629      1.00000
     92       0.3020      1.00000
     93       0.3845      1.00000
     94       0.4314      1.00000
     95       0.4365      1.00000
     96       0.6424      1.00000
     97       0.7261      1.00000
     98       0.9321      1.00000
     99       1.0857      1.00000
    100       1.0923      1.00000
    101       1.1033      1.00000
    102       1.1835      1.00000
    103       1.3392      1.00000
    104       1.3403      1.00000
    105       1.3624      1.00000
    106       1.4300      1.00000
    107       1.4592      1.00000
    108       1.4964      1.00000
    109       1.5436      1.00000
    110       1.5986      1.00000
    111       1.7115      1.00000
    112       1.7922      1.00000
    113       1.8308      1.00000
    114       1.8339      1.00000
    115       1.8371      1.00000
    116       1.8611      1.00000
    117       1.8807      1.00000
    118       1.8877      1.00000
    119       1.9353      1.00000
    120       2.0634      1.00000
    121       2.2856      1.00000
    122       2.3095      1.00000
    123       2.3162      1.00000
    124       2.3242      1.00000
    125       2.3313      1.00000
    126       2.4591      1.00000
    127       2.4623      1.00000
    128       2.4903      1.00000
    129       2.4996      1.00000
    130       2.5612      1.00000
    131       2.5613      1.00000
    132       2.5734      1.00000
    133       2.5785      1.00000
    134       2.6270      1.00000
    135       2.6296      1.00000
    136       2.7134      1.00000
    137       2.7578      1.00000
    138       2.7773      1.00000
    139       2.7893      1.00000
    140       2.8196      1.00000
    141       2.8634      1.00000
    142       2.9307      1.00000
    143       2.9608      1.00000
    144       3.0065      1.00000
    145       3.0332      1.00000
    146       3.0603      1.00000
    147       3.0981      1.00000
    148       3.1544      1.00000
    149       3.1854      1.00000
    150       3.2662      1.00000
    151       3.2794      1.00000
    152       3.3110      1.00000
    153       3.3150      1.00000
    154       3.3616      1.00000
    155       3.3988      1.00000
    156       3.4277      1.00000
    157       3.4591      1.00000
    158       3.6328      1.00000
    159       3.8350      1.00000
    160       3.8773      1.00000
    161       3.8994      1.00000
    162       3.9916      1.00000
    163       4.0439      1.00000
    164       4.0812      1.00000
    165       4.0908      1.00000
    166       4.1338      1.00000
    167       4.1757      1.00000
    168       4.2079      1.00000
    169       4.2395      1.00000
    170       4.2473      1.00000
    171       4.3113      1.00000
    172       4.3264      1.00000
    173       4.7686      1.00000
    174       4.8030      1.00000
    175       4.8306      1.00000
    176       4.8546      1.00000
    177       5.0553      1.00000
    178       5.0580      1.00000
    179       5.2336      1.00000
    180       5.2627      1.00000
    181       5.2791      1.00000
    182       5.3215      1.00000
    183       5.3290      1.00000
    184       5.3468      1.00000
    185       5.3730      1.00000
    186       5.4044      1.00000
    187       5.4655      1.00000
    188       5.4693      1.00000
    189       5.4910      1.00000
    190       5.4998      1.00000
    191       5.5184      1.00000
    192       5.5219      1.00000
    193       5.5227      1.00000
    194       5.5403      1.00000
    195       5.5503      1.00000
    196       5.5901      1.00000
    197       5.5940      1.00000
    198       5.6060      1.00000
    199       5.6068      1.00000
    200       5.6280      1.00000
    201       5.6303      1.00000
    202       5.6465      1.00000
    203       5.6500      1.00000
    204       5.6794      1.00000
    205       5.6955      1.00000
    206       5.7070      1.00000
    207       5.7084      1.00000
    208       5.7387      1.00000
    209       5.7778      1.00000
    210       5.7916      1.00000
    211       5.8210      1.00000
    212       5.8573      1.00000
    213       5.9022      1.00000
    214       5.9057      1.00000
    215       5.9476      1.00000
    216       5.9715      1.00000
    217       6.0902      1.00000
    218       6.1135      1.00000
    219       6.1309      1.00000
    220       6.1379      1.00000
    221       6.1939      1.00000
    222       6.2446      1.00000
    223       6.2881      1.00000
    224       6.2971      1.00000
    225       6.4099      1.00000
    226       6.6457      1.00000
    227       6.7556      1.11715
    228       6.7789      0.97132
    229       6.9953      0.14197
    230       7.0286      0.09401
    231       7.0666      0.02428
    232       7.1422      0.00569
    233       7.1843     -0.00036
    234       7.1865      0.00000
    235       7.2963      0.00000
    236       7.3523      0.00000
    237       7.3752      0.00000
    238       7.4316      0.00000
    239       7.4530      0.00000
    240       7.4993      0.00000
    241       7.5992      0.00000
    242       7.5997      0.00000
    243       7.6174      0.00000
    244       7.6771      0.00000
    245       7.7245      0.00000
    246       7.8692      0.00000
    247       7.8932      0.00000
    248       7.9388      0.00000
    249       7.9648      0.00000
    250       7.9868      0.00000
    251       8.0958      0.00000
    252       8.1639      0.00000
    253       8.1642      0.00000
    254       8.2845      0.00000
    255       8.2958      0.00000
    256       8.3516      0.00000
    257       9.5091      0.00000
    258       9.5762      0.00000
    259       9.9845      0.00000
    260       9.9931      0.00000
    261      10.1488      0.00000
    262      10.3159      0.00000
    263      10.4590      0.00000
    264      10.4711      0.00000
    265      10.5320      0.00000
    266      10.7388      0.00000
    267      11.0816      0.00000
    268      11.1676      0.00000
    269      11.1687      0.00000
    270      11.5046      0.00000
    271      11.5306      0.00000
    272      11.5530      0.00000
    273      11.5902      0.00000
    274      11.8128      0.00000
    275      11.8186      0.00000
    276      11.9631      0.00000
    277      12.0606      0.00000
    278      12.1042      0.00000
    279      12.1820      0.00000
    280      12.3359      0.00000
    281      12.3625      0.00000
    282      12.6317      0.00000
    283      12.6910      0.00000
    284      12.7161      0.00000
    285      12.7191      0.00000
    286      12.7593      0.00000
    287      12.7739      0.00000
    288      12.7957      0.00000
    289      12.8298      0.00000
    290      12.8760      0.00000
    291      12.8966      0.00000
    292      13.0348      0.00000
    293      13.0635      0.00000
    294      13.1822      0.00000
    295      13.1841      0.00000
    296      13.2589      0.00000
    297      13.3097      0.00000
    298      13.3290      0.00000
    299      13.3462      0.00000
    300      13.4265      0.00000
    301      13.4578      0.00000
    302      13.5431      0.00000
    303      13.6132      0.00000
    304      13.6646      0.00000
    305      13.6746      0.00000
    306      13.7978      0.00000
    307      13.8129      0.00000
    308      13.9258      0.00000
    309      13.9372      0.00000
    310      13.9548      0.00000
    311      14.0322      0.00000
    312      14.0383      0.00000
    313      14.1194      0.00000
    314      14.2302      0.00000
    315      14.2740      0.00000
    316      14.3290      0.00000
    317      14.3849      0.00000
    318      14.3990      0.00000
    319      14.5100      0.00000
    320      14.5517      0.00000
    321      14.7765      0.00000
    322      14.8115      0.00000
    323      14.8965      0.00000
    324      14.9254      0.00000
    325      14.9528      0.00000
    326      14.9766      0.00000
    327      15.0987      0.00000
    328      15.1113      0.00000
    329      15.1378      0.00000
    330      15.2486      0.00000
    331      15.2663      0.00000
    332      15.3030      0.00000
    333      15.3478      0.00000
    334      15.4598      0.00000
    335      15.4618      0.00000
    336      15.4732      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.8888      1.00000
      2     -51.8888      1.00000
      3     -51.8395      1.00000
      4     -51.7900      1.00000
      5     -51.7900      1.00000
      6     -51.7900      1.00000
      7     -51.7802      1.00000
      8     -51.7802      1.00000
      9     -51.7802      1.00000
     10     -51.6851      1.00000
     11     -51.6842      1.00000
     12     -51.6842      1.00000
     13     -51.6822      1.00000
     14     -51.6822      1.00000
     15     -51.6811      1.00000
     16     -51.6745      1.00000
     17     -51.6744      1.00000
     18     -51.6743      1.00000
     19     -51.6743      1.00000
     20     -51.6742      1.00000
     21     -51.6739      1.00000
     22     -51.6738      1.00000
     23     -51.6733      1.00000
     24     -51.6728      1.00000
     25     -51.6726      1.00000
     26     -51.6721      1.00000
     27     -51.6721      1.00000
     28     -51.6699      1.00000
     29     -51.6699      1.00000
     30     -51.6660      1.00000
     31     -51.6660      1.00000
     32     -51.6660      1.00000
     33     -51.6660      1.00000
     34     -51.6608      1.00000
     35     -51.6608      1.00000
     36     -51.6607      1.00000
     37     -51.6604      1.00000
     38     -51.6603      1.00000
     39     -51.6602      1.00000
     40     -51.6334      1.00000
     41     -51.6334      1.00000
     42     -51.6329      1.00000
     43     -51.6328      1.00000
     44     -51.6328      1.00000
     45     -51.6328      1.00000
     46     -51.6211      1.00000
     47     -51.6211      1.00000
     48     -51.6210      1.00000
     49      -8.3928      1.00000
     50      -8.2668      1.00000
     51      -8.2659      1.00000
     52      -8.2631      1.00000
     53      -7.5045      1.00000
     54      -7.5033      1.00000
     55      -7.5007      1.00000
     56      -7.4389      1.00000
     57      -7.1072      1.00000
     58      -7.0889      1.00000
     59      -7.0484      1.00000
     60      -6.9572      1.00000
     61      -6.6588      1.00000
     62      -6.6558      1.00000
     63      -6.6241      1.00000
     64      -6.6172      1.00000
     65      -6.5778      1.00000
     66      -6.5517      1.00000
     67      -6.4995      1.00000
     68      -6.4748      1.00000
     69      -6.4529      1.00000
     70      -6.4130      1.00000
     71      -6.3881      1.00000
     72      -6.3612      1.00000
     73      -6.3402      1.00000
     74      -6.2344      1.00000
     75      -6.2112      1.00000
     76      -6.0485      1.00000
     77      -6.0404      1.00000
     78      -6.0251      1.00000
     79      -5.9060      1.00000
     80      -5.8864      1.00000
     81      -0.8306      1.00000
     82      -0.7122      1.00000
     83      -0.6872      1.00000
     84      -0.4825      1.00000
     85      -0.2918      1.00000
     86      -0.2880      1.00000
     87      -0.2626      1.00000
     88       0.2326      1.00000
     89       0.2892      1.00000
     90       0.3457      1.00000
     91       0.3926      1.00000
     92       0.5396      1.00000
     93       0.5909      1.00000
     94       0.6947      1.00000
     95       0.7064      1.00000
     96       0.7310      1.00000
     97       0.8105      1.00000
     98       0.8412      1.00000
     99       0.9485      1.00000
    100       0.9537      1.00000
    101       1.0527      1.00000
    102       1.1149      1.00000
    103       1.1155      1.00000
    104       1.1752      1.00000
    105       1.2166      1.00000
    106       1.2287      1.00000
    107       1.2323      1.00000
    108       1.2742      1.00000
    109       1.3110      1.00000
    110       1.3618      1.00000
    111       1.5306      1.00000
    112       1.5844      1.00000
    113       1.8573      1.00000
    114       1.8976      1.00000
    115       1.9547      1.00000
    116       1.9628      1.00000
    117       2.0105      1.00000
    118       2.0568      1.00000
    119       2.1347      1.00000
    120       2.1503      1.00000
    121       2.2585      1.00000
    122       2.3207      1.00000
    123       2.3756      1.00000
    124       2.3951      1.00000
    125       2.4559      1.00000
    126       2.5541      1.00000
    127       2.5542      1.00000
    128       2.5906      1.00000
    129       2.6084      1.00000
    130       2.6387      1.00000
    131       2.6574      1.00000
    132       2.6648      1.00000
    133       2.6665      1.00000
    134       2.6718      1.00000
    135       2.6843      1.00000
    136       2.6900      1.00000
    137       2.7169      1.00000
    138       2.7620      1.00000
    139       2.8048      1.00000
    140       2.8153      1.00000
    141       2.8254      1.00000
    142       2.8465      1.00000
    143       2.8498      1.00000
    144       2.9195      1.00000
    145       2.9562      1.00000
    146       2.9649      1.00000
    147       3.0264      1.00000
    148       3.0585      1.00000
    149       3.1090      1.00000
    150       3.1986      1.00000
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    152       3.2530      1.00000
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    154       3.3519      1.00000
    155       3.4256      1.00000
    156       3.4671      1.00000
    157       3.7083      1.00000
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    163       4.0673      1.00000
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    170       4.3664      1.00000
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    173       4.8480      1.00000
    174       4.8682      1.00000
    175       4.8736      1.00000
    176       4.9400      1.00000
    177       5.0967      1.00000
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    180       5.1994      1.00000
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    182       5.2980      1.00000
    183       5.3036      1.00000
    184       5.3620      1.00000
    185       5.3966      1.00000
    186       5.4081      1.00000
    187       5.4175      1.00000
    188       5.4257      1.00000
    189       5.5019      1.00000
    190       5.5365      1.00000
    191       5.5500      1.00000
    192       5.5501      1.00000
    193       5.5567      1.00000
    194       5.5581      1.00000
    195       5.5587      1.00000
    196       5.5687      1.00000
    197       5.5861      1.00000
    198       5.5943      1.00000
    199       5.6047      1.00000
    200       5.6216      1.00000
    201       5.6280      1.00000
    202       5.6390      1.00000
    203       5.6411      1.00000
    204       5.6643      1.00000
    205       5.6822      1.00000
    206       5.6962      1.00000
    207       5.7066      1.00000
    208       5.7175      1.00000
    209       5.7794      1.00000
    210       5.7865      1.00000
    211       5.8075      1.00000
    212       5.8633      1.00000
    213       5.8682      1.00000
    214       5.8791      1.00000
    215       5.8991      1.00000
    216       5.9088      1.00000
    217       5.9178      1.00000
    218       5.9386      1.00000
    219       5.9686      1.00000
    220       6.0179      1.00000
    221       6.1667      1.00000
    222       6.1854      1.00000
    223       6.2662      1.00000
    224       6.2909      1.00000
    225       6.7263      1.00000
    226       6.8782      1.00000
    227       6.9612      0.63822
    228       7.0552      0.21620
    229       7.0700      0.03163
    230       7.1841     -0.01419
    231       7.1981     -0.02443
    232       7.2668     -0.01632
    233       7.3021     -0.01412
    234       7.3547      0.00000
    235       7.3774      0.00000
    236       7.4332      0.00000
    237       7.4831      0.00000
    238       7.5042      0.00000
    239       7.5089      0.00000
    240       7.5724      0.00000
    241       7.5725      0.00000
    242       7.6305      0.00000
    243       7.6574      0.00000
    244       7.6689      0.00000
    245       7.7004      0.00000
    246       7.7106      0.00000
    247       7.7282      0.00000
    248       7.7778      0.00000
    249       7.8374      0.00000
    250       7.8414      0.00000
    251       7.8753      0.00000
    252       7.9013      0.00000
    253       7.9937      0.00000
    254       8.1014      0.00000
    255       8.1597      0.00000
    256       8.2151      0.00000
    257       9.8665      0.00000
    258       9.8813      0.00000
    259      10.0311      0.00000
    260      10.0354      0.00000
    261      10.3064      0.00000
    262      10.3757      0.00000
    263      10.4356      0.00000
    264      10.5169      0.00000
    265      10.6534      0.00000
    266      10.6868      0.00000
    267      10.6933      0.00000
    268      10.8379      0.00000
    269      10.9217      0.00000
    270      10.9230      0.00000
    271      11.0812      0.00000
    272      11.1301      0.00000
    273      11.3503      0.00000
    274      11.6987      0.00000
    275      11.7134      0.00000
    276      11.9076      0.00000
    277      11.9106      0.00000
    278      11.9816      0.00000
    279      12.1803      0.00000
    280      12.1848      0.00000
    281      12.2430      0.00000
    282      12.4870      0.00000
    283      12.5414      0.00000
    284      12.5608      0.00000
    285      12.6301      0.00000
    286      12.7535      0.00000
    287      12.8164      0.00000
    288      12.8215      0.00000
    289      12.9131      0.00000
    290      12.9182      0.00000
    291      13.0272      0.00000
    292      13.0561      0.00000
    293      13.1664      0.00000
    294      13.3072      0.00000
    295      13.3173      0.00000
    296      13.3388      0.00000
    297      13.3592      0.00000
    298      13.3690      0.00000
    299      13.3923      0.00000
    300      13.4456      0.00000
    301      13.4696      0.00000
    302      13.4698      0.00000
    303      13.5002      0.00000
    304      13.5147      0.00000
    305      13.6670      0.00000
    306      13.7341      0.00000
    307      13.7400      0.00000
    308      13.7686      0.00000
    309      13.7783      0.00000
    310      13.9607      0.00000
    311      13.9642      0.00000
    312      14.1192      0.00000
    313      14.2181      0.00000
    314      14.3013      0.00000
    315      14.3432      0.00000
    316      14.5635      0.00000
    317      14.5773      0.00000
    318      14.6402      0.00000
    319      14.7056      0.00000
    320      14.7834      0.00000
    321      14.8839      0.00000
    322      14.9600      0.00000
    323      15.0946      0.00000
    324      15.1228      0.00000
    325      15.1288      0.00000
    326      15.1609      0.00000
    327      15.2895      0.00000
    328      15.3333      0.00000
    329      15.3762      0.00000
    330      15.4097      0.00000
    331      15.4182      0.00000
    332      15.5482      0.00000
    333      15.5608      0.00000
    334      15.6373      0.00000
    335      15.6479      0.00000
    336      15.7534      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.8888      1.00000
      2     -51.8888      1.00000
      3     -51.8395      1.00000
      4     -51.7900      1.00000
      5     -51.7900      1.00000
      6     -51.7900      1.00000
      7     -51.7802      1.00000
      8     -51.7802      1.00000
      9     -51.7802      1.00000
     10     -51.6852      1.00000
     11     -51.6842      1.00000
     12     -51.6842      1.00000
     13     -51.6822      1.00000
     14     -51.6822      1.00000
     15     -51.6810      1.00000
     16     -51.6744      1.00000
     17     -51.6744      1.00000
     18     -51.6744      1.00000
     19     -51.6743      1.00000
     20     -51.6743      1.00000
     21     -51.6735      1.00000
     22     -51.6735      1.00000
     23     -51.6733      1.00000
     24     -51.6728      1.00000
     25     -51.6728      1.00000
     26     -51.6724      1.00000
     27     -51.6718      1.00000
     28     -51.6700      1.00000
     29     -51.6699      1.00000
     30     -51.6660      1.00000
     31     -51.6660      1.00000
     32     -51.6660      1.00000
     33     -51.6660      1.00000
     34     -51.6608      1.00000
     35     -51.6608      1.00000
     36     -51.6608      1.00000
     37     -51.6603      1.00000
     38     -51.6603      1.00000
     39     -51.6602      1.00000
     40     -51.6335      1.00000
     41     -51.6334      1.00000
     42     -51.6329      1.00000
     43     -51.6329      1.00000
     44     -51.6328      1.00000
     45     -51.6328      1.00000
     46     -51.6212      1.00000
     47     -51.6210      1.00000
     48     -51.6210      1.00000
     49      -8.2943      1.00000
     50      -8.2823      1.00000
     51      -8.1798      1.00000
     52      -8.1798      1.00000
     53      -7.7737      1.00000
     54      -7.7737      1.00000
     55      -7.6817      1.00000
     56      -7.6108      1.00000
     57      -6.8330      1.00000
     58      -6.7833      1.00000
     59      -6.7813      1.00000
     60      -6.7813      1.00000
     61      -6.6462      1.00000
     62      -6.6462      1.00000
     63      -6.5824      1.00000
     64      -6.5824      1.00000
     65      -6.5668      1.00000
     66      -6.5668      1.00000
     67      -6.5077      1.00000
     68      -6.4780      1.00000
     69      -6.4636      1.00000
     70      -6.4636      1.00000
     71      -6.4161      1.00000
     72      -6.4161      1.00000
     73      -6.3788      1.00000
     74      -6.3087      1.00000
     75      -6.3087      1.00000
     76      -6.0673      1.00000
     77      -6.0484      1.00000
     78      -6.0484      1.00000
     79      -5.9418      1.00000
     80      -5.9140      1.00000
     81      -0.7686      1.00000
     82      -0.6216      1.00000
     83      -0.6216      1.00000
     84      -0.5224      1.00000
     85      -0.3855      1.00000
     86      -0.3855      1.00000
     87      -0.0765      1.00000
     88       0.2190      1.00000
     89       0.3626      1.00000
     90       0.3626      1.00000
     91       0.4875      1.00000
     92       0.4875      1.00000
     93       0.5079      1.00000
     94       0.5156      1.00000
     95       0.5212      1.00000
     96       0.5212      1.00000
     97       0.8257      1.00000
     98       0.9439      1.00000
     99       0.9439      1.00000
    100       0.9960      1.00000
    101       1.0613      1.00000
    102       1.0613      1.00000
    103       1.0926      1.00000
    104       1.0926      1.00000
    105       1.1497      1.00000
    106       1.1497      1.00000
    107       1.3591      1.00000
    108       1.4601      1.00000
    109       1.7228      1.00000
    110       1.7228      1.00000
    111       1.7658      1.00000
    112       1.7658      1.00000
    113       1.7935      1.00000
    114       1.7980      1.00000
    115       1.9109      1.00000
    116       1.9972      1.00000
    117       1.9972      1.00000
    118       2.0065      1.00000
    119       2.0065      1.00000
    120       2.0086      1.00000
    121       2.2895      1.00000
    122       2.3258      1.00000
    123       2.3258      1.00000
    124       2.3474      1.00000
    125       2.3474      1.00000
    126       2.4713      1.00000
    127       2.4713      1.00000
    128       2.4719      1.00000
    129       2.4891      1.00000
    130       2.5265      1.00000
    131       2.5265      1.00000
    132       2.5341      1.00000
    133       2.5341      1.00000
    134       2.5903      1.00000
    135       2.5903      1.00000
    136       2.5977      1.00000
    137       2.6092      1.00000
    138       2.7276      1.00000
    139       2.7682      1.00000
    140       2.7682      1.00000
    141       2.8263      1.00000
    142       2.8369      1.00000
    143       2.8451      1.00000
    144       2.8451      1.00000
    145       2.9314      1.00000
    146       2.9314      1.00000
    147       3.0050      1.00000
    148       3.0569      1.00000
    149       3.0569      1.00000
    150       3.1117      1.00000
    151       3.1317      1.00000
    152       3.1317      1.00000
    153       3.3583      1.00000
    154       3.3583      1.00000
    155       3.4014      1.00000
    156       3.6517      1.00000
    157       3.6999      1.00000
    158       3.7340      1.00000
    159       3.7340      1.00000
    160       3.8001      1.00000
    161       3.8001      1.00000
    162       4.0192      1.00000
    163       4.0192      1.00000
    164       4.2740      1.00000
    165       4.3925      1.00000
    166       4.4967      1.00000
    167       4.5777      1.00000
    168       4.5777      1.00000
    169       4.8277      1.00000
    170       4.8718      1.00000
    171       4.9112      1.00000
    172       4.9112      1.00000
    173       4.9491      1.00000
    174       4.9491      1.00000
    175       4.9769      1.00000
    176       4.9769      1.00000
    177       5.0700      1.00000
    178       5.0700      1.00000
    179       5.0910      1.00000
    180       5.1043      1.00000
    181       5.1870      1.00000
    182       5.1870      1.00000
    183       5.1930      1.00000
    184       5.1930      1.00000
    185       5.2579      1.00000
    186       5.3299      1.00000
    187       5.3299      1.00000
    188       5.3763      1.00000
    189       5.4410      1.00000
    190       5.4600      1.00000
    191       5.4600      1.00000
    192       5.5172      1.00000
    193       5.5269      1.00000
    194       5.5269      1.00000
    195       5.5621      1.00000
    196       5.5621      1.00000
    197       5.5772      1.00000
    198       5.5820      1.00000
    199       5.5891      1.00000
    200       5.5891      1.00000
    201       5.6180      1.00000
    202       5.6180      1.00000
    203       5.6453      1.00000
    204       5.6556      1.00000
    205       5.7264      1.00000
    206       5.7264      1.00000
    207       5.7584      1.00000
    208       5.7703      1.00000
    209       5.7703      1.00000
    210       5.8397      1.00000
    211       5.8455      1.00000
    212       5.8455      1.00000
    213       5.8977      1.00000
    214       5.8977      1.00000
    215       5.9049      1.00000
    216       5.9049      1.00000
    217       5.9202      1.00000
    218       5.9202      1.00000
    219       5.9212      1.00000
    220       5.9309      1.00000
    221       5.9532      1.00000
    222       6.0271      1.00000
    223       6.0271      1.00000
    224       6.0700      1.00000
    225       6.7242      1.00000
    226       6.7242      1.00000
    227       6.9945      0.42009
    228       6.9945      0.33438
    229       7.0241      0.10351
    230       7.1734     -0.00262
    231       7.2176     -0.03003
    232       7.3662     -0.03236
    233       7.3662     -0.02352
    234       7.3843      0.00000
    235       7.3843      0.00000
    236       7.4174      0.00000
    237       7.4174      0.00000
    238       7.5212      0.00000
    239       7.5456      0.00000
    240       7.5604      0.00000
    241       7.5604      0.00000
    242       7.7102      0.00000
    243       7.7102      0.00000
    244       7.7223      0.00000
    245       7.8092      0.00000
    246       7.8092      0.00000
    247       7.8176      0.00000
    248       8.0053      0.00000
    249       8.0566      0.00000
    250       8.0566      0.00000
    251       8.0967      0.00000
    252       8.1164      0.00000
    253       8.2279      0.00000
    254       8.2279      0.00000
    255       8.2779      0.00000
    256       8.2779      0.00000
    257       9.1930      0.00000
    258       9.5994      0.00000
    259       9.5994      0.00000
    260       9.9268      0.00000
    261      10.0313      0.00000
    262      10.1826      0.00000
    263      10.1826      0.00000
    264      10.2623      0.00000
    265      10.2735      0.00000
    266      10.2735      0.00000
    267      10.4433      0.00000
    268      10.8436      0.00000
    269      10.8436      0.00000
    270      10.9154      0.00000
    271      10.9154      0.00000
    272      11.1350      0.00000
    273      11.2731      0.00000
    274      11.2731      0.00000
    275      11.6260      0.00000
    276      11.6260      0.00000
    277      11.6602      0.00000
    278      11.7418      0.00000
    279      11.8260      0.00000
    280      11.9564      0.00000
    281      12.0709      0.00000
    282      12.0709      0.00000
    283      12.1082      0.00000
    284      12.1082      0.00000
    285      12.3742      0.00000
    286      12.4135      0.00000
    287      12.6427      0.00000
    288      12.6427      0.00000
    289      12.7948      0.00000
    290      12.7948      0.00000
    291      13.3512      0.00000
    292      13.3640      0.00000
    293      13.3640      0.00000
    294      13.3935      0.00000
    295      13.3935      0.00000
    296      13.4345      0.00000
    297      13.5290      0.00000
    298      13.5488      0.00000
    299      13.6021      0.00000
    300      13.7152      0.00000
    301      13.7152      0.00000
    302      13.7175      0.00000
    303      13.7175      0.00000
    304      13.8233      0.00000
    305      13.8233      0.00000
    306      14.0034      0.00000
    307      14.1214      0.00000
    308      14.5415      0.00000
    309      14.5415      0.00000
    310      14.6249      0.00000
    311      14.6540      0.00000
    312      14.6540      0.00000
    313      14.6541      0.00000
    314      14.6541      0.00000
    315      14.6937      0.00000
    316      14.6937      0.00000
    317      14.8427      0.00000
    318      14.8445      0.00000
    319      14.9498      0.00000
    320      14.9498      0.00000
    321      14.9781      0.00000
    322      15.1241      0.00000
    323      15.1897      0.00000
    324      15.1897      0.00000
    325      15.2934      0.00000
    326      15.2934      0.00000
    327      15.2949      0.00000
    328      15.4953      0.00000
    329      15.6147      0.00000
    330      15.6147      0.00000
    331      15.6150      0.00000
    332      15.6514      0.00000
    333      15.6514      0.00000
    334      15.9302      0.00000
    335      15.9607      0.00000
    336      15.9607      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6607      1.00000
      2     -51.6597      1.00000
      3     -51.6597      1.00000
      4     -51.6577      1.00000
      5     -51.6577      1.00000
      6     -51.6567      1.00000
      7     -51.6360      1.00000
      8     -51.6355      1.00000
      9     -51.6355      1.00000
     10     -51.6346      1.00000
     11     -51.6346      1.00000
     12     -51.6342      1.00000
     13     -51.6306      1.00000
     14     -51.6304      1.00000
     15     -51.6304      1.00000
     16     -51.6300      1.00000
     17     -51.6300      1.00000
     18     -51.6298      1.00000
     19     -51.6271      1.00000
     20     -51.6271      1.00000
     21     -51.6232      1.00000
     22     -51.6232      1.00000
     23     -51.6232      1.00000
     24     -51.6232      1.00000
     25     -51.6002      1.00000
     26     -51.6002      1.00000
     27     -51.6002      1.00000
     28     -51.6002      1.00000
     29     -51.5987      1.00000
     30     -51.5987      1.00000
     31     -51.5655      1.00000
     32     -51.5652      1.00000
     33     -51.5649      1.00000
     34     -51.5649      1.00000
     35     -51.5647      1.00000
     36     -51.5647      1.00000
     37     -51.5541      1.00000
     38     -51.5541      1.00000
     39     -51.5452      1.00000
     40     -51.1923      1.00000
     41     -51.1923      1.00000
     42     -51.1923      1.00000
     43     -51.1591      1.00000
     44     -51.1591      1.00000
     45     -51.1591      1.00000
     46     -50.7386      1.00000
     47     -50.7386      1.00000
     48     -50.7386      1.00000
     49      -8.7594      1.00000
     50      -7.9486      1.00000
     51      -7.8795      1.00000
     52      -7.8795      1.00000
     53      -7.8546      1.00000
     54      -7.7836      1.00000
     55      -7.7836      1.00000
     56      -7.1683      1.00000
     57      -6.9021      1.00000
     58      -6.9021      1.00000
     59      -6.9006      1.00000
     60      -6.9006      1.00000
     61      -6.8850      1.00000
     62      -6.7659      1.00000
     63      -6.7659      1.00000
     64      -6.7151      1.00000
     65      -6.7056      1.00000
     66      -6.7056      1.00000
     67      -6.4879      1.00000
     68      -6.4778      1.00000
     69      -6.4778      1.00000
     70      -6.4514      1.00000
     71      -6.3531      1.00000
     72      -6.3531      1.00000
     73      -6.1651      1.00000
     74      -6.1554      1.00000
     75      -6.1319      1.00000
     76      -6.1319      1.00000
     77      -6.0188      1.00000
     78      -5.9031      1.00000
     79      -5.9031      1.00000
     80      -5.7896      1.00000
     81      -1.5567      1.00000
     82      -0.7153      1.00000
     83      -0.4040      1.00000
     84      -0.2271      1.00000
     85      -0.2271      1.00000
     86       0.0917      1.00000
     87       0.0917      1.00000
     88       0.1235      1.00000
     89       0.1575      1.00000
     90       0.1575      1.00000
     91       0.4599      1.00000
     92       0.4607      1.00000
     93       0.4607      1.00000
     94       0.6487      1.00000
     95       0.6487      1.00000
     96       0.9145      1.00000
     97       0.9492      1.00000
     98       0.9492      1.00000
     99       1.0692      1.00000
    100       1.0745      1.00000
    101       1.0745      1.00000
    102       1.1438      1.00000
    103       1.1438      1.00000
    104       1.2222      1.00000
    105       1.2726      1.00000
    106       1.6359      1.00000
    107       1.6359      1.00000
    108       1.7917      1.00000
    109       1.7917      1.00000
    110       1.8803      1.00000
    111       1.9226      1.00000
    112       1.9507      1.00000
    113       1.9507      1.00000
    114       1.9617      1.00000
    115       1.9617      1.00000
    116       1.9920      1.00000
    117       2.0268      1.00000
    118       2.0268      1.00000
    119       2.0472      1.00000
    120       2.0539      1.00000
    121       2.0684      1.00000
    122       2.0684      1.00000
    123       2.1206      1.00000
    124       2.1673      1.00000
    125       2.1673      1.00000
    126       2.2180      1.00000
    127       2.2344      1.00000
    128       2.3447      1.00000
    129       2.3447      1.00000
    130       2.3721      1.00000
    131       2.3721      1.00000
    132       2.4855      1.00000
    133       2.4855      1.00000
    134       2.6025      1.00000
    135       2.6025      1.00000
    136       2.8705      1.00000
    137       2.8705      1.00000
    138       2.8943      1.00000
    139       2.9452      1.00000
    140       2.9721      1.00000
    141       2.9759      1.00000
    142       2.9845      1.00000
    143       2.9845      1.00000
    144       3.0580      1.00000
    145       3.0580      1.00000
    146       3.1276      1.00000
    147       3.1385      1.00000
    148       3.1460      1.00000
    149       3.1460      1.00000
    150       3.2036      1.00000
    151       3.2036      1.00000
    152       3.3310      1.00000
    153       3.3744      1.00000
    154       3.3744      1.00000
    155       3.3892      1.00000
    156       3.5324      1.00000
    157       3.5324      1.00000
    158       3.6466      1.00000
    159       3.7528      1.00000
    160       3.9625      1.00000
    161       3.9625      1.00000
    162       4.1423      1.00000
    163       4.1769      1.00000
    164       4.1769      1.00000
    165       4.1985      1.00000
    166       4.1985      1.00000
    167       4.2395      1.00000
    168       4.4835      1.00000
    169       4.5594      1.00000
    170       4.5594      1.00000
    171       4.6599      1.00000
    172       4.6599      1.00000
    173       4.7572      1.00000
    174       4.8242      1.00000
    175       4.8873      1.00000
    176       4.8873      1.00000
    177       5.1490      1.00000
    178       5.1702      1.00000
    179       5.1702      1.00000
    180       5.1760      1.00000
    181       5.1760      1.00000
    182       5.3358      1.00000
    183       5.3358      1.00000
    184       5.3887      1.00000
    185       5.4381      1.00000
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    187       5.5796      1.00000
    188       5.5796      1.00000
    189       5.6094      1.00000
    190       5.6272      1.00000
    191       5.6272      1.00000
    192       5.6272      1.00000
    193       5.6502      1.00000
    194       5.6502      1.00000
    195       5.6557      1.00000
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    206       5.8582      1.00000
    207       5.9120      1.00000
    208       5.9143      1.00000
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    210       5.9725      1.00000
    211       5.9725      1.00000
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    224       6.4773      1.00000
    225       6.5599      1.17625
    226       6.6388      1.08224
    227       6.6388      1.04929
    228       6.6789      0.72019
    229       6.7542      0.22428
    230       6.7542      0.20521
    231       6.8453      0.05006
    232       6.8453      0.03657
    233       6.8714      0.01562
    234       6.9884      0.00000
    235       7.0132      0.00000
    236       7.0132      0.00000
    237       8.0080      0.00000
    238       8.0080      0.00000
    239       8.0492      0.00000
    240       8.0492      0.00000
    241       8.0673      0.00000
    242       8.0835      0.00000
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    250       8.3034      0.00000
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    262      10.7747      0.00000
    263      10.7747      0.00000
    264      11.0350      0.00000
    265      11.0350      0.00000
    266      11.1952      0.00000
    267      11.2160      0.00000
    268      11.2221      0.00000
    269      11.2221      0.00000
    270      11.5031      0.00000
    271      11.5698      0.00000
    272      11.5698      0.00000
    273      11.6702      0.00000
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    275      11.8915      0.00000
    276      12.0065      0.00000
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    286      12.6545      0.00000
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    300      13.4062      0.00000
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    327      15.4085      0.00000
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    333      15.5873      0.00000
    334      15.6374      0.00000
    335      15.6374      0.00000
    336      15.6420      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6607      1.00000
      2     -51.6597      1.00000
      3     -51.6597      1.00000
      4     -51.6577      1.00000
      5     -51.6577      1.00000
      6     -51.6567      1.00000
      7     -51.6359      1.00000
      8     -51.6355      1.00000
      9     -51.6355      1.00000
     10     -51.6346      1.00000
     11     -51.6346      1.00000
     12     -51.6342      1.00000
     13     -51.6306      1.00000
     14     -51.6304      1.00000
     15     -51.6304      1.00000
     16     -51.6300      1.00000
     17     -51.6300      1.00000
     18     -51.6298      1.00000
     19     -51.6271      1.00000
     20     -51.6271      1.00000
     21     -51.6232      1.00000
     22     -51.6232      1.00000
     23     -51.6232      1.00000
     24     -51.6232      1.00000
     25     -51.6002      1.00000
     26     -51.6002      1.00000
     27     -51.6002      1.00000
     28     -51.6002      1.00000
     29     -51.5987      1.00000
     30     -51.5987      1.00000
     31     -51.5655      1.00000
     32     -51.5652      1.00000
     33     -51.5649      1.00000
     34     -51.5649      1.00000
     35     -51.5647      1.00000
     36     -51.5647      1.00000
     37     -51.5541      1.00000
     38     -51.5541      1.00000
     39     -51.5452      1.00000
     40     -51.1923      1.00000
     41     -51.1923      1.00000
     42     -51.1923      1.00000
     43     -51.1591      1.00000
     44     -51.1591      1.00000
     45     -51.1591      1.00000
     46     -50.7386      1.00000
     47     -50.7386      1.00000
     48     -50.7386      1.00000
     49      -8.5470      1.00000
     50      -8.4698      1.00000
     51      -7.8616      1.00000
     52      -7.8417      1.00000
     53      -7.8396      1.00000
     54      -7.7484      1.00000
     55      -7.2886      1.00000
     56      -7.2837      1.00000
     57      -7.1241      1.00000
     58      -7.1185      1.00000
     59      -7.1143      1.00000
     60      -6.9131      1.00000
     61      -6.7271      1.00000
     62      -6.7245      1.00000
     63      -6.6797      1.00000
     64      -6.6138      1.00000
     65      -6.6020      1.00000
     66      -6.5946      1.00000
     67      -6.5791      1.00000
     68      -6.4443      1.00000
     69      -6.4180      1.00000
     70      -6.3960      1.00000
     71      -6.3140      1.00000
     72      -6.2986      1.00000
     73      -6.2804      1.00000
     74      -6.2301      1.00000
     75      -6.1920      1.00000
     76      -6.0623      1.00000
     77      -6.0050      1.00000
     78      -5.9369      1.00000
     79      -5.9132      1.00000
     80      -5.8461      1.00000
     81      -1.0467      1.00000
     82      -0.9392      1.00000
     83      -0.5307      1.00000
     84      -0.3266      1.00000
     85      -0.0680      1.00000
     86       0.0683      1.00000
     87       0.0684      1.00000
     88       0.1743      1.00000
     89       0.2087      1.00000
     90       0.2539      1.00000
     91       0.2765      1.00000
     92       0.3191      1.00000
     93       0.4026      1.00000
     94       0.4547      1.00000
     95       0.4548      1.00000
     96       0.6662      1.00000
     97       0.7454      1.00000
     98       0.9465      1.00000
     99       1.1108      1.00000
    100       1.1189      1.00000
    101       1.1557      1.00000
    102       1.1915      1.00000
    103       1.3617      1.00000
    104       1.3728      1.00000
    105       1.4048      1.00000
    106       1.4448      1.00000
    107       1.4782      1.00000
    108       1.5104      1.00000
    109       1.5709      1.00000
    110       1.6196      1.00000
    111       1.7480      1.00000
    112       1.8163      1.00000
    113       1.8450      1.00000
    114       1.8677      1.00000
    115       1.8734      1.00000
    116       1.8921      1.00000
    117       1.9016      1.00000
    118       1.9053      1.00000
    119       1.9621      1.00000
    120       2.1058      1.00000
    121       2.3310      1.00000
    122       2.3386      1.00000
    123       2.3485      1.00000
    124       2.3672      1.00000
    125       2.3758      1.00000
    126       2.4943      1.00000
    127       2.5193      1.00000
    128       2.5440      1.00000
    129       2.5529      1.00000
    130       2.5950      1.00000
    131       2.6050      1.00000
    132       2.6317      1.00000
    133       2.6727      1.00000
    134       2.6857      1.00000
    135       2.6867      1.00000
    136       2.7431      1.00000
    137       2.7887      1.00000
    138       2.8034      1.00000
    139       2.8218      1.00000
    140       2.9690      1.00000
    141       2.9722      1.00000
    142       2.9763      1.00000
    143       3.0286      1.00000
    144       3.0666      1.00000
    145       3.0755      1.00000
    146       3.1214      1.00000
    147       3.1294      1.00000
    148       3.1908      1.00000
    149       3.2497      1.00000
    150       3.3003      1.00000
    151       3.3452      1.00000
    152       3.3476      1.00000
    153       3.3724      1.00000
    154       3.3962      1.00000
    155       3.4495      1.00000
    156       3.4968      1.00000
    157       3.6829      1.00000
    158       3.7048      1.00000
    159       3.8831      1.00000
    160       3.8954      1.00000
    161       3.9352      1.00000
    162       4.0123      1.00000
    163       4.0752      1.00000
    164       4.1028      1.00000
    165       4.1198      1.00000
    166       4.1652      1.00000
    167       4.2678      1.00000
    168       4.2841      1.00000
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    174       4.8884      1.00000
    175       4.9228      1.00000
    176       4.9498      1.00000
    177       5.1097      1.00000
    178       5.1562      1.00000
    179       5.3108      1.00000
    180       5.3322      1.00000
    181       5.3663      1.00000
    182       5.3874      1.00000
    183       5.4201      1.00000
    184       5.4308      1.00000
    185       5.4386      1.00000
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    187       5.5134      1.00000
    188       5.5283      1.00000
    189       5.5555      1.00000
    190       5.5751      1.00000
    191       5.5767      1.00000
    192       5.5833      1.00000
    193       5.6181      1.00000
    194       5.6213      1.00000
    195       5.6215      1.00000
    196       5.6326      1.00000
    197       5.6761      1.00000
    198       5.7040      1.00000
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    200       5.7142      1.00000
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    202       5.7568      1.00000
    203       5.7757      1.00000
    204       5.7795      1.00000
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    206       5.8125      1.00000
    207       5.8507      1.00000
    208       5.8517      1.00000
    209       5.8943      1.00000
    210       5.9432      1.00000
    211       5.9458      1.00000
    212       6.0131      1.00000
    213       6.0158      1.00000
    214       6.0782      1.00000
    215       6.1015      1.00000
    216       6.1059      1.00000
    217       6.1878      1.00000
    218       6.2031      1.00000
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    220       6.2736      1.00000
    221       6.2790      1.00000
    222       6.3588      1.00000
    223       6.3820      1.00000
    224       6.4713      1.00000
    225       6.8321      0.60516
    226       6.8691      0.45104
    227       6.9038      0.30578
    228       6.9821      0.10443
    229       7.1953      0.00009
    230       7.2098     -0.00035
    231       7.2420     -0.00145
    232       7.3391     -0.00237
    233       7.3536     -0.00100
    234       7.3683      0.00000
    235       7.4725      0.00000
    236       7.4801      0.00000
    237       7.5136      0.00000
    238       7.5149      0.00000
    239       7.5923      0.00000
    240       7.6632      0.00000
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    242       7.7090      0.00000
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    255       8.3528      0.00000
    256       8.3889      0.00000
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    260      10.0459      0.00000
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    262      10.3521      0.00000
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    264      10.5123      0.00000
    265      10.5643      0.00000
    266      10.7628      0.00000
    267      11.1305      0.00000
    268      11.2002      0.00000
    269      11.2889      0.00000
    270      11.5558      0.00000
    271      11.5679      0.00000
    272      11.6411      0.00000
    273      11.6454      0.00000
    274      11.8481      0.00000
    275      11.8656      0.00000
    276      12.0425      0.00000
    277      12.1097      0.00000
    278      12.1443      0.00000
    279      12.2134      0.00000
    280      12.3826      0.00000
    281      12.4122      0.00000
    282      12.6784      0.00000
    283      12.7191      0.00000
    284      12.7468      0.00000
    285      12.7839      0.00000
    286      12.7886      0.00000
    287      12.8170      0.00000
    288      12.8442      0.00000
    289      12.8470      0.00000
    290      12.9006      0.00000
    291      12.9227      0.00000
    292      13.0719      0.00000
    293      13.0893      0.00000
    294      13.2053      0.00000
    295      13.2201      0.00000
    296      13.3027      0.00000
    297      13.3460      0.00000
    298      13.3534      0.00000
    299      13.3649      0.00000
    300      13.4634      0.00000
    301      13.4810      0.00000
    302      13.5896      0.00000
    303      13.6446      0.00000
    304      13.6968      0.00000
    305      13.7017      0.00000
    306      13.8267      0.00000
    307      13.8432      0.00000
    308      13.9584      0.00000
    309      13.9712      0.00000
    310      13.9772      0.00000
    311      14.0624      0.00000
    312      14.0719      0.00000
    313      14.1462      0.00000
    314      14.2556      0.00000
    315      14.2960      0.00000
    316      14.3543      0.00000
    317      14.4145      0.00000
    318      14.4169      0.00000
    319      14.5352      0.00000
    320      14.6043      0.00000
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    322      14.8400      0.00000
    323      14.9189      0.00000
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    325      14.9725      0.00000
    326      15.0000      0.00000
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    329      15.1678      0.00000
    330      15.2716      0.00000
    331      15.2921      0.00000
    332      15.3251      0.00000
    333      15.3697      0.00000
    334      15.4775      0.00000
    335      15.4844      0.00000
    336      15.4936      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6607      1.00000
      2     -51.6597      1.00000
      3     -51.6597      1.00000
      4     -51.6577      1.00000
      5     -51.6577      1.00000
      6     -51.6567      1.00000
      7     -51.6359      1.00000
      8     -51.6355      1.00000
      9     -51.6355      1.00000
     10     -51.6346      1.00000
     11     -51.6346      1.00000
     12     -51.6342      1.00000
     13     -51.6306      1.00000
     14     -51.6304      1.00000
     15     -51.6304      1.00000
     16     -51.6300      1.00000
     17     -51.6300      1.00000
     18     -51.6298      1.00000
     19     -51.6271      1.00000
     20     -51.6270      1.00000
     21     -51.6232      1.00000
     22     -51.6232      1.00000
     23     -51.6232      1.00000
     24     -51.6232      1.00000
     25     -51.6002      1.00000
     26     -51.6002      1.00000
     27     -51.6002      1.00000
     28     -51.6002      1.00000
     29     -51.5987      1.00000
     30     -51.5987      1.00000
     31     -51.5655      1.00000
     32     -51.5652      1.00000
     33     -51.5649      1.00000
     34     -51.5649      1.00000
     35     -51.5647      1.00000
     36     -51.5647      1.00000
     37     -51.5541      1.00000
     38     -51.5541      1.00000
     39     -51.5452      1.00000
     40     -51.1923      1.00000
     41     -51.1923      1.00000
     42     -51.1923      1.00000
     43     -51.1591      1.00000
     44     -51.1591      1.00000
     45     -51.1591      1.00000
     46     -50.7386      1.00000
     47     -50.7386      1.00000
     48     -50.7386      1.00000
     49      -8.3883      1.00000
     50      -8.2584      1.00000
     51      -8.2582      1.00000
     52      -8.2546      1.00000
     53      -7.5020      1.00000
     54      -7.4972      1.00000
     55      -7.4953      1.00000
     56      -7.4353      1.00000
     57      -7.0924      1.00000
     58      -7.0796      1.00000
     59      -7.0388      1.00000
     60      -6.9479      1.00000
     61      -6.6509      1.00000
     62      -6.6433      1.00000
     63      -6.6201      1.00000
     64      -6.6093      1.00000
     65      -6.5735      1.00000
     66      -6.5474      1.00000
     67      -6.4956      1.00000
     68      -6.4695      1.00000
     69      -6.4430      1.00000
     70      -6.4024      1.00000
     71      -6.3862      1.00000
     72      -6.3566      1.00000
     73      -6.3269      1.00000
     74      -6.2149      1.00000
     75      -6.1935      1.00000
     76      -6.0296      1.00000
     77      -6.0204      1.00000
     78      -5.9940      1.00000
     79      -5.8902      1.00000
     80      -5.8879      1.00000
     81      -0.8021      1.00000
     82      -0.6948      1.00000
     83      -0.6660      1.00000
     84      -0.4617      1.00000
     85      -0.2739      1.00000
     86      -0.2722      1.00000
     87      -0.2157      1.00000
     88       0.2571      1.00000
     89       0.3020      1.00000
     90       0.3599      1.00000
     91       0.4053      1.00000
     92       0.5540      1.00000
     93       0.6042      1.00000
     94       0.7114      1.00000
     95       0.7275      1.00000
     96       0.7452      1.00000
     97       0.8355      1.00000
     98       0.8690      1.00000
     99       0.9629      1.00000
    100       0.9700      1.00000
    101       1.0867      1.00000
    102       1.1413      1.00000
    103       1.1455      1.00000
    104       1.2337      1.00000
    105       1.2433      1.00000
    106       1.2467      1.00000
    107       1.2528      1.00000
    108       1.2927      1.00000
    109       1.3376      1.00000
    110       1.3839      1.00000
    111       1.5475      1.00000
    112       1.6070      1.00000
    113       1.8950      1.00000
    114       1.9699      1.00000
    115       2.0003      1.00000
    116       2.0049      1.00000
    117       2.0274      1.00000
    118       2.0965      1.00000
    119       2.1582      1.00000
    120       2.1963      1.00000
    121       2.3014      1.00000
    122       2.3877      1.00000
    123       2.4081      1.00000
    124       2.4269      1.00000
    125       2.4836      1.00000
    126       2.5780      1.00000
    127       2.5926      1.00000
    128       2.6226      1.00000
    129       2.6316      1.00000
    130       2.6814      1.00000
    131       2.7130      1.00000
    132       2.7201      1.00000
    133       2.7261      1.00000
    134       2.7388      1.00000
    135       2.7551      1.00000
    136       2.7731      1.00000
    137       2.7740      1.00000
    138       2.8287      1.00000
    139       2.8432      1.00000
    140       2.8535      1.00000
    141       2.8667      1.00000
    142       2.8994      1.00000
    143       2.9070      1.00000
    144       2.9687      1.00000
    145       3.0335      1.00000
    146       3.0714      1.00000
    147       3.1012      1.00000
    148       3.1298      1.00000
    149       3.2269      1.00000
    150       3.2338      1.00000
    151       3.2608      1.00000
    152       3.2928      1.00000
    153       3.3403      1.00000
    154       3.3992      1.00000
    155       3.5160      1.00000
    156       3.5250      1.00000
    157       3.7509      1.00000
    158       3.8107      1.00000
    159       3.9593      1.00000
    160       3.9700      1.00000
    161       3.9896      1.00000
    162       4.0147      1.00000
    163       4.0958      1.00000
    164       4.1227      1.00000
    165       4.1408      1.00000
    166       4.1952      1.00000
    167       4.2188      1.00000
    168       4.2618      1.00000
    169       4.2711      1.00000
    170       4.4271      1.00000
    171       4.4321      1.00000
    172       4.4385      1.00000
    173       4.8970      1.00000
    174       4.9121      1.00000
    175       4.9361      1.00000
    176       4.9856      1.00000
    177       5.1931      1.00000
    178       5.2637      1.00000
    179       5.2649      1.00000
    180       5.2784      1.00000
    181       5.3073      1.00000
    182       5.3673      1.00000
    183       5.3896      1.00000
    184       5.4629      1.00000
    185       5.4743      1.00000
    186       5.4790      1.00000
    187       5.4970      1.00000
    188       5.5170      1.00000
    189       5.5835      1.00000
    190       5.5943      1.00000
    191       5.6002      1.00000
    192       5.6044      1.00000
    193       5.6091      1.00000
    194       5.6337      1.00000
    195       5.6472      1.00000
    196       5.6543      1.00000
    197       5.6758      1.00000
    198       5.6788      1.00000
    199       5.6869      1.00000
    200       5.7156      1.00000
    201       5.7279      1.00000
    202       5.7440      1.00000
    203       5.7466      1.00000
    204       5.7670      1.00000
    205       5.7697      1.00000
    206       5.7971      1.00000
    207       5.8228      1.00000
    208       5.8254      1.00000
    209       5.8793      1.00000
    210       5.8971      1.00000
    211       5.9503      1.00000
    212       5.9623      1.00000
    213       5.9918      1.00000
    214       5.9989      1.00000
    215       6.0181      1.00000
    216       6.0600      1.00000
    217       6.0808      1.00000
    218       6.1001      1.00000
    219       6.1231      1.00000
    220       6.1639      1.00000
    221       6.3015      1.00000
    222       6.3042      1.00000
    223       6.3676      1.00000
    224       6.3842      1.00000
    225       7.1853     -0.03027
    226       7.2229     -0.08874
    227       7.2692     -0.10214
    228       7.3257     -0.06852
    229       7.3609     -0.01586
    230       7.3741     -0.01412
    231       7.4008     -0.00525
    232       7.4255     -0.00310
    233       7.4921     -0.00186
    234       7.5162      0.00000
    235       7.5249      0.00000
    236       7.5868      0.00000
    237       7.6262      0.00000
    238       7.6412      0.00000
    239       7.6560      0.00000
    240       7.6899      0.00000
    241       7.7139      0.00000
    242       7.7147      0.00000
    243       7.7175      0.00000
    244       7.7436      0.00000
    245       7.7538      0.00000
    246       7.8062      0.00000
    247       7.8339      0.00000
    248       7.8701      0.00000
    249       7.8968      0.00000
    250       7.9018      0.00000
    251       7.9126      0.00000
    252       7.9677      0.00000
    253       8.1500      0.00000
    254       8.1989      0.00000
    255       8.2494      0.00000
    256       8.2679      0.00000
    257       9.9824      0.00000
    258       9.9920      0.00000
    259      10.0779      0.00000
    260      10.0795      0.00000
    261      10.3366      0.00000
    262      10.4092      0.00000
    263      10.5306      0.00000
    264      10.6076      0.00000
    265      10.6938      0.00000
    266      10.7227      0.00000
    267      10.7330      0.00000
    268      10.8815      0.00000
    269      10.9541      0.00000
    270      10.9605      0.00000
    271      11.1284      0.00000
    272      11.1569      0.00000
    273      11.3928      0.00000
    274      11.7254      0.00000
    275      11.7511      0.00000
    276      11.9491      0.00000
    277      11.9800      0.00000
    278      12.0296      0.00000
    279      12.2213      0.00000
    280      12.2615      0.00000
    281      12.2752      0.00000
    282      12.5809      0.00000
    283      12.5890      0.00000
    284      12.6015      0.00000
    285      12.6852      0.00000
    286      12.7874      0.00000
    287      12.8353      0.00000
    288      12.8465      0.00000
    289      12.9435      0.00000
    290      12.9533      0.00000
    291      13.0524      0.00000
    292      13.0754      0.00000
    293      13.1889      0.00000
    294      13.3274      0.00000
    295      13.3351      0.00000
    296      13.3612      0.00000
    297      13.3741      0.00000
    298      13.4083      0.00000
    299      13.4135      0.00000
    300      13.4878      0.00000
    301      13.5011      0.00000
    302      13.5034      0.00000
    303      13.5308      0.00000
    304      13.5329      0.00000
    305      13.6968      0.00000
    306      13.7549      0.00000
    307      13.7698      0.00000
    308      13.8077      0.00000
    309      13.8077      0.00000
    310      13.9872      0.00000
    311      13.9987      0.00000
    312      14.1476      0.00000
    313      14.2362      0.00000
    314      14.3436      0.00000
    315      14.3692      0.00000
    316      14.5883      0.00000
    317      14.6117      0.00000
    318      14.6600      0.00000
    319      14.7289      0.00000
    320      14.8034      0.00000
    321      14.9165      0.00000
    322      14.9740      0.00000
    323      15.1322      0.00000
    324      15.1425      0.00000
    325      15.1547      0.00000
    326      15.1793      0.00000
    327      15.3109      0.00000
    328      15.3618      0.00000
    329      15.3985      0.00000
    330      15.4458      0.00000
    331      15.4587      0.00000
    332      15.5722      0.00000
    333      15.5795      0.00000
    334      15.6707      0.00000
    335      15.6903      0.00000
    336      15.7768      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6607      1.00000
      2     -51.6597      1.00000
      3     -51.6597      1.00000
      4     -51.6577      1.00000
      5     -51.6577      1.00000
      6     -51.6567      1.00000
      7     -51.6360      1.00000
      8     -51.6355      1.00000
      9     -51.6355      1.00000
     10     -51.6346      1.00000
     11     -51.6346      1.00000
     12     -51.6342      1.00000
     13     -51.6306      1.00000
     14     -51.6304      1.00000
     15     -51.6304      1.00000
     16     -51.6300      1.00000
     17     -51.6300      1.00000
     18     -51.6298      1.00000
     19     -51.6272      1.00000
     20     -51.6270      1.00000
     21     -51.6232      1.00000
     22     -51.6232      1.00000
     23     -51.6232      1.00000
     24     -51.6232      1.00000
     25     -51.6002      1.00000
     26     -51.6002      1.00000
     27     -51.6002      1.00000
     28     -51.6002      1.00000
     29     -51.5987      1.00000
     30     -51.5987      1.00000
     31     -51.5655      1.00000
     32     -51.5652      1.00000
     33     -51.5649      1.00000
     34     -51.5649      1.00000
     35     -51.5647      1.00000
     36     -51.5647      1.00000
     37     -51.5541      1.00000
     38     -51.5541      1.00000
     39     -51.5452      1.00000
     40     -51.1923      1.00000
     41     -51.1923      1.00000
     42     -51.1923      1.00000
     43     -51.1591      1.00000
     44     -51.1591      1.00000
     45     -51.1591      1.00000
     46     -50.7386      1.00000
     47     -50.7386      1.00000
     48     -50.7386      1.00000
     49      -8.2916      1.00000
     50      -8.2738      1.00000
     51      -8.1723      1.00000
     52      -8.1723      1.00000
     53      -7.7690      1.00000
     54      -7.7690      1.00000
     55      -7.6654      1.00000
     56      -7.6044      1.00000
     57      -6.8231      1.00000
     58      -6.7808      1.00000
     59      -6.7764      1.00000
     60      -6.7764      1.00000
     61      -6.6370      1.00000
     62      -6.6370      1.00000
     63      -6.5746      1.00000
     64      -6.5746      1.00000
     65      -6.5635      1.00000
     66      -6.5635      1.00000
     67      -6.5023      1.00000
     68      -6.4624      1.00000
     69      -6.4565      1.00000
     70      -6.4565      1.00000
     71      -6.4138      1.00000
     72      -6.4138      1.00000
     73      -6.3771      1.00000
     74      -6.2808      1.00000
     75      -6.2808      1.00000
     76      -6.0523      1.00000
     77      -6.0205      1.00000
     78      -6.0205      1.00000
     79      -5.9266      1.00000
     80      -5.9166      1.00000
     81      -0.7371      1.00000
     82      -0.6022      1.00000
     83      -0.6022      1.00000
     84      -0.5042      1.00000
     85      -0.3715      1.00000
     86      -0.3715      1.00000
     87      -0.0316      1.00000
     88       0.2412      1.00000
     89       0.3870      1.00000
     90       0.3870      1.00000
     91       0.4963      1.00000
     92       0.4963      1.00000
     93       0.5196      1.00000
     94       0.5311      1.00000
     95       0.5433      1.00000
     96       0.5433      1.00000
     97       0.8484      1.00000
     98       0.9577      1.00000
     99       0.9577      1.00000
    100       1.0071      1.00000
    101       1.1038      1.00000
    102       1.1038      1.00000
    103       1.1078      1.00000
    104       1.1078      1.00000
    105       1.1793      1.00000
    106       1.1793      1.00000
    107       1.3838      1.00000
    108       1.4641      1.00000
    109       1.7756      1.00000
    110       1.7756      1.00000
    111       1.8039      1.00000
    112       1.8114      1.00000
    113       1.8238      1.00000
    114       1.8238      1.00000
    115       2.0000      1.00000
    116       2.0246      1.00000
    117       2.0246      1.00000
    118       2.0273      1.00000
    119       2.0273      1.00000
    120       2.0342      1.00000
    121       2.3142      1.00000
    122       2.3690      1.00000
    123       2.3690      1.00000
    124       2.3840      1.00000
    125       2.3840      1.00000
    126       2.4936      1.00000
    127       2.5055      1.00000
    128       2.5308      1.00000
    129       2.5308      1.00000
    130       2.5377      1.00000
    131       2.5377      1.00000
    132       2.6064      1.00000
    133       2.6064      1.00000
    134       2.6312      1.00000
    135       2.6471      1.00000
    136       2.6735      1.00000
    137       2.6735      1.00000
    138       2.8382      1.00000
    139       2.8410      1.00000
    140       2.8410      1.00000
    141       2.8548      1.00000
    142       2.8681      1.00000
    143       2.8681      1.00000
    144       3.0287      1.00000
    145       3.0654      1.00000
    146       3.0703      1.00000
    147       3.0703      1.00000
    148       3.0891      1.00000
    149       3.0891      1.00000
    150       3.1236      1.00000
    151       3.1867      1.00000
    152       3.1867      1.00000
    153       3.3792      1.00000
    154       3.3792      1.00000
    155       3.5053      1.00000
    156       3.6602      1.00000
    157       3.7259      1.00000
    158       3.7505      1.00000
    159       3.7505      1.00000
    160       3.8575      1.00000
    161       3.8575      1.00000
    162       4.0765      1.00000
    163       4.0765      1.00000
    164       4.3935      1.00000
    165       4.4133      1.00000
    166       4.4971      1.00000
    167       4.5853      1.00000
    168       4.5853      1.00000
    169       4.8391      1.00000
    170       4.8935      1.00000
    171       4.9325      1.00000
    172       4.9325      1.00000
    173       4.9981      1.00000
    174       4.9981      1.00000
    175       5.0403      1.00000
    176       5.0403      1.00000
    177       5.2158      1.00000
    178       5.2158      1.00000
    179       5.2218      1.00000
    180       5.2218      1.00000
    181       5.2302      1.00000
    182       5.2392      1.00000
    183       5.3105      1.00000
    184       5.3105      1.00000
    185       5.3537      1.00000
    186       5.3537      1.00000
    187       5.3968      1.00000
    188       5.4034      1.00000
    189       5.5434      1.00000
    190       5.5583      1.00000
    191       5.5583      1.00000
    192       5.5853      1.00000
    193       5.5853      1.00000
    194       5.6058      1.00000
    195       5.6215      1.00000
    196       5.6215      1.00000
    197       5.6450      1.00000
    198       5.6729      1.00000
    199       5.6952      1.00000
    200       5.6952      1.00000
    201       5.7416      1.00000
    202       5.7431      1.00000
    203       5.7920      1.00000
    204       5.7920      1.00000
    205       5.8379      1.00000
    206       5.8379      1.00000
    207       5.8581      1.00000
    208       5.8581      1.00000
    209       5.8614      1.00000
    210       5.9394      1.00000
    211       5.9394      1.00000
    212       5.9396      1.00000
    213       5.9455      1.00000
    214       5.9455      1.00000
    215       5.9840      1.00000
    216       6.0145      1.00000
    217       6.0453      1.00000
    218       6.0453      1.00000
    219       6.0495      1.00000
    220       6.0495      1.00000
    221       6.0959      1.00000
    222       6.2283      1.00000
    223       6.2283      1.00000
    224       6.2342      1.00000
    225       7.2029     -0.03189
    226       7.2029     -0.04922
    227       7.2193     -0.04470
    228       7.3589     -0.05545
    229       7.3589     -0.01710
    230       7.4203     -0.01897
    231       7.4256     -0.00633
    232       7.4415     -0.00428
    233       7.4415     -0.00179
    234       7.5391      0.00000
    235       7.5391      0.00000
    236       7.5837      0.00000
    237       7.6018      0.00000
    238       7.6018      0.00000
    239       7.6877      0.00000
    240       7.6877      0.00000
    241       7.6938      0.00000
    242       7.7466      0.00000
    243       7.7466      0.00000
    244       7.7551      0.00000
    245       7.8828      0.00000
    246       7.8828      0.00000
    247       7.9707      0.00000
    248       8.0430      0.00000
    249       8.1936      0.00000
    250       8.1936      0.00000
    251       8.2195      0.00000
    252       8.2588      0.00000
    253       8.2588      0.00000
    254       8.3353      0.00000
    255       8.3469      0.00000
    256       8.3469      0.00000
    257       9.2664      0.00000
    258       9.6375      0.00000
    259       9.6375      0.00000
    260       9.9790      0.00000
    261      10.1119      0.00000
    262      10.2107      0.00000
    263      10.2107      0.00000
    264      10.3033      0.00000
    265      10.3481      0.00000
    266      10.3481      0.00000
    267      10.5281      0.00000
    268      10.8781      0.00000
    269      10.8781      0.00000
    270      10.9538      0.00000
    271      10.9538      0.00000
    272      11.1750      0.00000
    273      11.3732      0.00000
    274      11.3732      0.00000
    275      11.6546      0.00000
    276      11.6546      0.00000
    277      11.7026      0.00000
    278      11.7622      0.00000
    279      11.8554      0.00000
    280      12.0032      0.00000
    281      12.1030      0.00000
    282      12.1030      0.00000
    283      12.1230      0.00000
    284      12.1230      0.00000
    285      12.3860      0.00000
    286      12.4420      0.00000
    287      12.6766      0.00000
    288      12.6766      0.00000
    289      12.8229      0.00000
    290      12.8229      0.00000
    291      13.3721      0.00000
    292      13.4291      0.00000
    293      13.4291      0.00000
    294      13.4346      0.00000
    295      13.4346      0.00000
    296      13.4606      0.00000
    297      13.5400      0.00000
    298      13.6151      0.00000
    299      13.6170      0.00000
    300      13.7306      0.00000
    301      13.7306      0.00000
    302      13.7407      0.00000
    303      13.7407      0.00000
    304      13.8762      0.00000
    305      13.8762      0.00000
    306      14.0321      0.00000
    307      14.1517      0.00000
    308      14.5800      0.00000
    309      14.5800      0.00000
    310      14.6403      0.00000
    311      14.6714      0.00000
    312      14.6714      0.00000
    313      14.6855      0.00000
    314      14.6855      0.00000
    315      14.7229      0.00000
    316      14.7229      0.00000
    317      14.8682      0.00000
    318      14.8730      0.00000
    319      14.9697      0.00000
    320      14.9697      0.00000
    321      15.0177      0.00000
    322      15.1505      0.00000
    323      15.2483      0.00000
    324      15.2483      0.00000
    325      15.3039      0.00000
    326      15.3119      0.00000
    327      15.3119      0.00000
    328      15.5244      0.00000
    329      15.6285      0.00000
    330      15.6495      0.00000
    331      15.6495      0.00000
    332      15.6844      0.00000
    333      15.6844      0.00000
    334      15.9699      0.00000
    335      15.9847      0.00000
    336      15.9847      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.503  14.495  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 14.495  24.709  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.001  -0.001   5.731   0.000   0.000  16.470   0.001   0.000
 -0.001  -0.001   0.000   5.731   0.000   0.001  16.470   0.000
 -0.001  -0.001   0.000   0.000   5.731   0.000   0.000  16.470
 pseudopotential strength for first ion, spin component:           2
  8.502  14.494  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 14.494  24.707  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.000  -0.001   5.731   0.000   0.000  16.467   0.000   0.000
 -0.000  -0.001   0.000   5.731   0.000   0.000  16.467   0.000
 -0.001  -0.001   0.000   0.000   5.731   0.000   0.000  16.467
 total augmentation occupancy for first ion, spin component:           1
  3.676  -1.021   0.009   0.009   0.007  -0.001  -0.001  -0.001
 -1.021   0.339  -0.002  -0.002   0.001   0.000   0.000   0.000
  0.009  -0.002   1.213  -0.024  -0.016  -0.086   0.002   0.001
  0.009  -0.002  -0.024   1.213  -0.016   0.002  -0.086   0.001
  0.007   0.001  -0.016  -0.016   1.219   0.001   0.001  -0.087
 -0.001   0.000  -0.086   0.002   0.001   0.007  -0.000  -0.000
 -0.001   0.000   0.002  -0.086   0.001  -0.000   0.007  -0.000
 -0.001   0.000   0.001   0.001  -0.087  -0.000  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.021  -0.008  -0.003  -0.003   0.001   0.000   0.000  -0.000
 -0.008   0.004  -0.001  -0.001   0.001   0.000   0.000  -0.000
 -0.003  -0.001   0.009   0.002  -0.004  -0.000  -0.000   0.000
 -0.003  -0.001   0.002   0.009  -0.004  -0.000  -0.000   0.000
  0.001   0.001  -0.004  -0.004   0.012   0.000   0.000  -0.001
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.388   0.359   0.000   0.747
    2        0.388   0.359   0.000   0.747
    3        0.387   0.360   0.000   0.747
    4        0.387   0.360   0.000   0.748
    5        0.387   0.360   0.000   0.748
    6        0.387   0.360   0.000   0.747
    7        0.381   0.317   0.000   0.699
    8        0.422   6.533   7.374  14.329
    9        0.418   6.519   7.388  14.326
   10        0.419   6.519   7.383  14.321
   11        0.415   6.514   7.422  14.351
   12        0.394   6.456   7.381  14.230
   13        0.419   6.519   7.383  14.321
   14        0.422   6.532   7.421  14.375
   15        0.418   6.519   7.478  14.414
   16        0.418   6.519   7.388  14.326
   17        0.422   6.533   7.444  14.398
   18        0.422   6.533   7.374  14.329
   19        0.393   6.461   7.378  14.231
   20        0.422   6.532   7.421  14.375
   21        0.422   6.533   7.444  14.398
   22        0.418   6.519   7.478  14.414
   23        0.391   6.465   7.460  14.316
   24        1.343   2.343   0.000   3.686
   25        1.328   2.385   0.000   3.713
   26        1.358   2.298   0.000   3.656
   27        1.327   2.379   0.000   3.707
   28        1.342   2.337   0.000   3.680
   29        1.328   2.385   0.000   3.712
   30        1.344   2.361   0.000   3.705
   31        1.358   2.298   0.000   3.656
   32        1.326   2.388   0.000   3.714
   33        1.327   2.389   0.000   3.715
   34        1.326   2.388   0.000   3.714
   35        1.328   2.386   0.000   3.714
   36        1.327   2.379   0.000   3.707
   37        1.343   2.343   0.000   3.686
   38        1.329   2.385   0.000   3.714
   39        1.326   2.388   0.000   3.714
   40        1.328   2.385   0.000   3.712
   41        1.327   2.387   0.000   3.714
   42        1.327   2.389   0.000   3.716
   43        1.342   2.337   0.000   3.680
   44        1.328   2.386   0.000   3.714
   45        1.326   2.388   0.000   3.714
   46        1.328   2.394   0.000   3.722
   47        1.327   2.389   0.000   3.716
   48        1.328   2.393   0.000   3.721
   49        1.327   2.387   0.000   3.714
   50        1.328   2.385   0.000   3.713
   51        1.327   2.389   0.000   3.715
   52        1.344   2.361   0.000   3.705
   53        1.329   2.385   0.000   3.714
   54        1.328   2.393   0.000   3.721
   55        1.328   2.394   0.000   3.722
--------------------------------------------------
tot         51.974 182.654 118.616 353.244
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.002   0.003   0.000   0.005
    2        0.002   0.003   0.000   0.005
    3        0.001   0.003   0.000   0.004
    4        0.002   0.004   0.000   0.006
    5        0.002   0.004   0.000   0.006
    6        0.001   0.003   0.000   0.004
    7        0.019   0.028   0.000   0.046
    8       -0.000   0.000   0.015   0.015
    9       -0.000   0.000   0.037   0.037
   10       -0.000   0.000   0.049   0.049
   11        0.001   0.001   0.265   0.268
   12        0.004   0.005   0.561   0.570
   13       -0.000   0.000   0.049   0.049
   14       -0.000  -0.000   0.020   0.019
   15       -0.000   0.000   0.066   0.065
   16       -0.000   0.000   0.037   0.037
   17       -0.000  -0.000   0.040   0.039
   18       -0.000   0.000   0.015   0.015
   19        0.004   0.007   0.558   0.569
   20       -0.000  -0.000   0.020   0.019
   21       -0.000  -0.000   0.040   0.039
   22       -0.000   0.000   0.066   0.065
   23        0.004   0.008   0.653   0.665
   24        0.006   0.008   0.000   0.014
   25        0.003  -0.002   0.000   0.000
   26        0.000  -0.005   0.000  -0.004
   27        0.003  -0.006   0.000  -0.003
   28        0.005   0.004   0.000   0.009
   29        0.003  -0.002   0.000   0.001
   30        0.007   0.023   0.000   0.030
   31        0.000  -0.005   0.000  -0.004
   32        0.003  -0.006   0.000  -0.003
   33        0.002  -0.006   0.000  -0.004
   34        0.002  -0.005   0.000  -0.003
   35        0.001  -0.000   0.000   0.001
   36        0.003  -0.006   0.000  -0.003
   37        0.006   0.008   0.000   0.014
   38        0.001  -0.001   0.000  -0.000
   39        0.002  -0.005   0.000  -0.003
   40        0.003  -0.002   0.000   0.001
   41        0.001  -0.000   0.000   0.000
   42        0.003  -0.006   0.000  -0.003
   43        0.005   0.004   0.000   0.009
   44        0.001  -0.000   0.000   0.001
   45        0.003  -0.006   0.000  -0.003
   46        0.003  -0.002   0.000   0.001
   47        0.003  -0.006   0.000  -0.003
   48        0.003  -0.003   0.000   0.000
   49        0.001  -0.000   0.000   0.000
   50        0.003  -0.002   0.000   0.000
   51        0.002  -0.006   0.000  -0.004
   52        0.007   0.023   0.000   0.030
   53        0.001  -0.001   0.000  -0.000
   54        0.003  -0.003   0.000   0.000
   55        0.003  -0.002   0.000   0.001
--------------------------------------------------
tot          0.130   0.047   2.491   2.668
 
    CHARGE:  cpu time    0.5048: real time    0.5083
    FORLOC:  cpu time    0.0126: real time    0.0127
    FORNL :  cpu time    2.0892: real time    2.1022
    STRESS:  cpu time    6.1604: real time    6.1968
    FORCOR:  cpu time    0.0873: real time    0.0877
    FORHAR:  cpu time    0.0206: real time    0.0207
    MIXING:  cpu time    0.0032: real time    0.0033
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1269.90712  1269.90712  1269.90712
  Ewald   -9893.01722 -9893.01722 -9893.01722   314.27244  -314.27244   314.27244
  Hartree  7584.88391  7584.88391  7584.88391   204.21106  -204.21106   204.21106
  E(xc)   -2320.46505 -2320.46505 -2320.46505     0.17856    -0.17856     0.17856
  Local   -5071.59186 -5071.59186 -5071.59186  -512.22100   512.22100  -512.22100
  n-local  1920.71759  1925.69296  1930.51695     0.93244    -0.42533     0.60540
  augment  1768.79698  1768.79698  1768.79698    -1.67510     1.67510    -1.67510
  Kinetic  4723.76797  4739.46689  4744.22768    -6.67986     8.07419    -7.52102
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02277    -0.02277    -0.02277    -2.00469     2.00469    -2.00469
  in kB      -0.04120    -0.04120    -0.04120    -3.62722     3.62722    -3.62722
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      885.49
      direct lattice vectors                 reciprocal lattice vectors
     9.602725095  0.000000000  0.000000000     0.104137106  0.000000000  0.000000000
     0.000000000  9.602725095  0.000000000     0.000000000  0.104137106  0.000000000
     0.000000000  0.000000000  9.602725095     0.000000000  0.000000000  0.104137106

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.228E+01 -.151E+01 -.151E+01   0.247E+01 0.166E+01 0.166E+01   -.171E+00 -.117E+00 -.117E+00   -.694E-03 -.373E-03 -.373E-03
   0.228E+01 0.151E+01 0.151E+01   -.247E+01 -.166E+01 -.166E+01   0.171E+00 0.117E+00 0.117E+00   0.694E-03 0.373E-03 0.373E-03
   0.151E+01 -.151E+01 0.228E+01   -.166E+01 0.166E+01 -.247E+01   0.117E+00 -.117E+00 0.171E+00   0.373E-03 -.373E-03 0.694E-03
   0.151E+01 0.228E+01 -.151E+01   -.166E+01 -.247E+01 0.166E+01   0.117E+00 0.171E+00 -.117E+00   0.373E-03 0.694E-03 -.373E-03
   -.151E+01 -.228E+01 0.151E+01   0.166E+01 0.247E+01 -.166E+01   -.117E+00 -.171E+00 0.117E+00   -.373E-03 -.694E-03 0.373E-03
   -.151E+01 0.151E+01 -.228E+01   0.166E+01 -.166E+01 0.247E+01   -.117E+00 0.117E+00 -.171E+00   -.373E-03 0.373E-03 -.694E-03
   -.145E-12 0.796E-12 -.102E-11   0.659E-13 -.272E-14 -.151E-13   -.135E-26 0.185E-26 0.301E-26   -.218E-12 -.597E-13 -.655E-13
   0.753E-07 0.263E+02 -.263E+02   0.819E-13 -.250E+02 0.250E+02   -.390E-19 -.132E+01 0.132E+01   0.210E-11 0.186E-03 -.186E-03
   -.347E+02 -.131E+02 0.347E+02   0.349E+02 0.105E+02 -.349E+02   -.143E+00 0.258E+01 0.143E+00   -.318E-02 0.658E-02 0.318E-02
   0.347E+02 -.347E+02 0.131E+02   -.349E+02 0.349E+02 -.105E+02   0.143E+00 -.143E+00 -.258E+01   0.318E-02 -.318E-02 -.658E-02
   -.982E-11 0.412E-10 0.641E-11   0.469E-13 0.121E-12 0.604E-13   -.134E-25 -.165E-24 0.404E-25   -.617E-11 0.235E-11 0.217E-11
   0.306E-11 -.481E-12 0.194E-10   0.493E-13 -.591E-13 0.142E-12   -.279E-25 0.324E-25 -.991E-26   -.243E-11 -.173E-11 0.316E-12
   -.347E+02 0.347E+02 -.131E+02   0.349E+02 -.349E+02 0.105E+02   -.143E+00 0.143E+00 0.258E+01   -.318E-02 0.318E-02 0.658E-02
   -.263E+02 0.550E-07 -.263E+02   0.250E+02 -.864E-13 0.250E+02   0.132E+01 -.223E-19 0.132E+01   -.186E-03 -.238E-11 -.186E-03
   0.131E+02 0.347E+02 0.347E+02   -.105E+02 -.349E+02 -.349E+02   -.258E+01 0.143E+00 0.143E+00   -.658E-02 0.318E-02 0.318E-02
   0.347E+02 0.131E+02 -.347E+02   -.349E+02 -.105E+02 0.349E+02   0.143E+00 -.258E+01 -.143E+00   0.318E-02 -.658E-02 -.318E-02
   -.263E+02 -.263E+02 0.121E-04   0.250E+02 0.250E+02 -.462E-13   0.132E+01 0.132E+01 -.374E-18   -.186E-03 -.186E-03 -.873E-12
   -.753E-07 -.263E+02 0.263E+02   0.222E-14 0.250E+02 -.250E+02   0.644E-20 0.132E+01 -.132E+01   0.703E-12 -.186E-03 0.186E-03
   0.289E-11 0.327E-11 0.177E-10   0.311E-13 0.179E-12 -.112E-12   -.281E-25 -.428E-25 -.306E-25   -.132E-11 -.409E-12 -.128E-11
   0.263E+02 -.550E-07 0.263E+02   -.250E+02 -.782E-13 -.250E+02   -.132E+01 -.142E-18 -.132E+01   0.186E-03 0.470E-12 0.186E-03
   0.263E+02 0.263E+02 -.121E-04   -.250E+02 -.250E+02 -.426E-13   -.132E+01 -.132E+01 0.972E-19   0.186E-03 0.186E-03 -.562E-11
   -.131E+02 -.347E+02 -.347E+02   0.105E+02 0.349E+02 0.349E+02   0.258E+01 -.143E+00 -.143E+00   0.658E-02 -.318E-02 -.318E-02
   0.778E-11 0.304E-10 0.351E-10   0.238E-12 0.142E-12 0.284E-13   0.201E-25 -.275E-25 -.207E-25   0.128E-11 -.171E-11 -.619E-12
   -.211E+03 -.157E+03 0.211E+03   0.213E+03 0.158E+03 -.213E+03   -.208E+01 -.721E+00 0.208E+01   -.504E-03 0.507E-04 0.504E-03
   0.193E+03 -.193E+03 0.198E+03   -.193E+03 0.193E+03 -.198E+03   0.373E-01 -.373E-01 -.148E+00   -.162E-02 0.162E-02 0.216E-02
   0.218E+03 -.218E+03 -.218E+03   -.221E+03 0.221E+03 0.221E+03   0.332E+01 -.332E+01 -.332E+01   -.532E-03 0.532E-03 0.532E-03
   -.198E+03 -.193E+03 -.193E+03   0.198E+03 0.193E+03 0.193E+03   0.148E+00 -.373E-01 -.373E-01   -.216E-02 0.162E-02 0.162E-02
   -.211E+03 0.211E+03 -.157E+03   0.213E+03 -.213E+03 0.158E+03   -.208E+01 0.208E+01 -.721E+00   -.504E-03 0.504E-03 0.507E-04
   0.193E+03 0.198E+03 -.193E+03   -.193E+03 -.198E+03 0.193E+03   0.373E-01 -.148E+00 -.373E-01   -.162E-02 0.216E-02 0.162E-02
   0.157E+03 0.211E+03 0.211E+03   -.158E+03 -.213E+03 -.213E+03   0.721E+00 0.208E+01 0.208E+01   -.507E-04 0.504E-03 0.504E-03
   -.218E+03 0.218E+03 0.218E+03   0.221E+03 -.221E+03 -.221E+03   -.332E+01 0.332E+01 0.332E+01   0.532E-03 -.532E-03 -.532E-03
   -.183E+03 -.180E+03 0.193E+03   0.183E+03 0.179E+03 -.192E+03   -.689E-01 0.315E+00 -.324E+00   0.862E-03 0.948E-03 -.286E-03
   -.180E+03 -.193E+03 -.183E+03   0.179E+03 0.192E+03 0.183E+03   0.315E+00 0.324E+00 -.689E-01   0.948E-03 0.286E-03 0.862E-03
   -.183E+03 0.193E+03 -.180E+03   0.183E+03 -.192E+03 0.179E+03   -.689E-01 -.324E+00 0.315E+00   0.862E-03 -.286E-03 0.948E-03
   -.186E+03 0.188E+03 0.186E+03   0.187E+03 -.187E+03 -.187E+03   -.191E+00 -.693E+00 0.191E+00   0.169E-02 0.296E-02 -.169E-02
   0.198E+03 0.193E+03 0.193E+03   -.198E+03 -.193E+03 -.193E+03   -.148E+00 0.373E-01 0.373E-01   0.216E-02 -.162E-02 -.162E-02
   0.211E+03 0.157E+03 -.211E+03   -.213E+03 -.158E+03 0.213E+03   0.208E+01 0.721E+00 -.208E+01   0.504E-03 -.507E-04 -.504E-03
   0.188E+03 -.186E+03 -.186E+03   -.187E+03 0.187E+03 0.187E+03   -.693E+00 -.191E+00 -.191E+00   0.296E-02 0.169E-02 0.169E-02
   0.183E+03 -.193E+03 0.180E+03   -.183E+03 0.192E+03 -.179E+03   0.689E-01 0.324E+00 -.315E+00   -.862E-03 0.286E-03 -.948E-03
   -.193E+03 -.198E+03 0.193E+03   0.193E+03 0.198E+03 -.193E+03   -.373E-01 0.148E+00 0.373E-01   0.162E-02 -.216E-02 -.162E-02
   -.186E+03 0.186E+03 0.188E+03   0.187E+03 -.187E+03 -.187E+03   -.191E+00 0.191E+00 -.693E+00   0.169E-02 -.169E-02 0.296E-02
   0.180E+03 0.183E+03 0.193E+03   -.179E+03 -.183E+03 -.192E+03   -.315E+00 0.689E-01 -.324E+00   -.948E-03 -.862E-03 -.286E-03
   0.211E+03 -.211E+03 0.157E+03   -.213E+03 0.213E+03 -.158E+03   0.208E+01 -.208E+01 0.721E+00   0.504E-03 -.504E-03 -.507E-04
   0.186E+03 -.188E+03 -.186E+03   -.187E+03 0.187E+03 0.187E+03   0.191E+00 0.693E+00 -.191E+00   -.169E-02 -.296E-02 0.169E-02
   0.183E+03 0.180E+03 -.193E+03   -.183E+03 -.179E+03 0.192E+03   0.689E-01 -.315E+00 0.324E+00   -.862E-03 -.948E-03 0.286E-03
   -.193E+03 0.183E+03 -.180E+03   0.192E+03 -.183E+03 0.179E+03   0.324E+00 0.689E-01 0.315E+00   0.286E-03 -.862E-03 0.948E-03
   -.180E+03 -.183E+03 -.193E+03   0.179E+03 0.183E+03 0.192E+03   0.315E+00 -.689E-01 0.324E+00   0.948E-03 0.862E-03 0.286E-03
   -.193E+03 -.180E+03 0.183E+03   0.192E+03 0.179E+03 -.183E+03   0.324E+00 0.315E+00 0.689E-01   0.286E-03 0.948E-03 -.862E-03
   0.186E+03 -.186E+03 -.188E+03   -.187E+03 0.187E+03 0.187E+03   0.191E+00 -.191E+00 0.693E+00   -.169E-02 0.169E-02 -.296E-02
   -.193E+03 0.193E+03 -.198E+03   0.193E+03 -.193E+03 0.198E+03   -.373E-01 0.373E-01 0.148E+00   0.162E-02 -.162E-02 -.216E-02
   0.180E+03 0.193E+03 0.183E+03   -.179E+03 -.192E+03 -.183E+03   -.315E+00 -.324E+00 0.689E-01   -.948E-03 -.286E-03 -.862E-03
   -.157E+03 -.211E+03 -.211E+03   0.158E+03 0.213E+03 0.213E+03   -.721E+00 -.208E+01 -.208E+01   0.507E-04 -.504E-03 -.504E-03
   -.188E+03 0.186E+03 0.186E+03   0.187E+03 -.187E+03 -.187E+03   0.693E+00 0.191E+00 0.191E+00   -.296E-02 -.169E-02 -.169E-02
   0.193E+03 0.180E+03 -.183E+03   -.192E+03 -.179E+03 0.183E+03   -.324E+00 -.315E+00 -.689E-01   -.286E-03 -.948E-03 0.862E-03
   0.193E+03 -.183E+03 0.180E+03   -.192E+03 0.183E+03 -.179E+03   -.324E+00 -.689E-01 -.315E+00   -.286E-03 0.862E-03 -.948E-03
 -----------------------------------------------------------------------------------------------
   0.652E-10 0.614E-10 0.305E-09   -.853E-13 0.512E-12 0.171E-12   0.139E-14 -.638E-15 -.278E-15   -.742E-11 -.136E-10 -.195E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01522      0.00677      0.00677         0.020207      0.027982      0.027982
      2.38546      7.19527      7.19527        -0.020207     -0.027982     -0.027982
      4.79459      0.00677      4.78614        -0.027982      0.027982     -0.020207
      4.79459      4.78614      0.00677        -0.027982     -0.020207      0.027982
      7.20882      2.41591      7.19527         0.027982      0.020207     -0.027982
      7.20882      7.19527      2.41591         0.027982     -0.027982      0.020207
      1.20034      3.60102      3.60102         0.000000     -0.000000     -0.000000
      1.20034      1.19129      6.01075         0.000000     -0.010807      0.010807
      8.38147      8.38546      6.02262         0.009040     -0.026481     -0.009040
      3.62194      1.17943      8.41931        -0.009040      0.009040      0.026481
      6.00170      8.40238      8.40238         0.000000     -0.000000     -0.000000
      1.20034      3.60102      8.40238         0.000000     -0.000000     -0.000000
      8.38147      6.02262      8.38546         0.009040     -0.009040     -0.026481
      3.61007      3.60102      6.01075         0.010807     -0.000000      0.010807
      6.01863      6.02262      6.02262         0.026481     -0.009040     -0.009040
      3.62194      8.41931      1.17943        -0.009040      0.026481      0.009040
      3.61007      6.01075      3.60102         0.010807      0.010807     -0.000000
      1.20034      6.01075      1.19129         0.000000      0.010807     -0.010807
      1.20034      8.40238      3.60102         0.000000     -0.000000     -0.000000
      8.39334      3.60102      1.19129        -0.010807     -0.000000     -0.010807
      8.39334      1.19129      3.60102        -0.010807     -0.010807     -0.000000
      5.98478      1.17943      1.17943        -0.026481      0.009040      0.009040
      6.00170      3.60102      3.60102         0.000000     -0.000000     -0.000000
      1.03412      1.18277      3.76724         0.000699     -0.019849     -0.000699
      6.12723      8.27686      6.13537         0.008191     -0.008191      0.026650
      3.75044      1.05092      1.05092         0.058235     -0.058235     -0.058235
      8.26872      8.27686      8.27686        -0.026650     -0.008191     -0.008191
      1.03412      3.76724      1.18277         0.000699     -0.000699     -0.019849
      6.12723      6.13537      8.27686         0.008191      0.026650     -0.008191
      3.61860      3.76724      3.76724         0.019849     -0.000699     -0.000699
      8.25297      6.15112      6.15112        -0.058235      0.058235      0.058235
      1.06126      5.86177      8.52212        -0.031194      0.011884      0.006019
      3.46109      8.28264      3.46194         0.011884     -0.006019     -0.031194
      1.06126      8.52212      5.86177        -0.031194      0.006019      0.011884
      3.47144      6.12807      1.32992         0.004024     -0.018873     -0.004024
      3.73469      8.52791      8.52791         0.026650      0.008191      0.008191
      1.36656      6.01928      3.43480        -0.000699      0.019849      0.000699
      3.72739      5.87212      5.87212        -0.018873      0.004024      0.004024
      1.33942      8.28264      1.34027         0.031194     -0.006019     -0.011884
      5.87618      1.06667      8.52791        -0.008191     -0.026650      0.008191
      3.47144      1.32992      6.12807         0.004024     -0.004024     -0.018873
      8.54232      3.74010      8.52212        -0.011884      0.031194      0.006019
      1.36656      3.43480      6.01928        -0.000699      0.000699      0.019849
      8.53197      1.07397      5.87212        -0.004024      0.018873      0.004024
      1.33942      1.34027      8.28264         0.031194     -0.011884     -0.006019
      5.88196      3.74010      5.86177        -0.006019      0.031194      0.011884
      3.46109      3.46194      8.28264         0.011884     -0.031194     -0.006019
      5.88196      5.86177      3.74010        -0.006019      0.011884      0.031194
      8.53197      5.87212      1.07397        -0.004024      0.004024      0.018873
      5.87618      8.52791      1.06667        -0.008191      0.008191     -0.026650
      8.54232      8.52212      3.74010        -0.011884      0.006019      0.031194
      8.38481      3.43480      3.43480        -0.019849      0.000699      0.000699
      8.27601      1.32992      1.32992         0.018873     -0.004024     -0.004024
      6.12144      1.34027      3.46194         0.006019     -0.011884     -0.031194
      6.12144      3.46194      1.34027         0.006019     -0.031194     -0.011884
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.98471931 eV

  energy  without entropy=     -299.98471931  energy(sigma->0) =     -299.98471931
 
 d Force =-0.7025196E-04[-0.977E-03, 0.837E-03]  d Energy = 0.2760712E-03-0.346E-03
 d Force = 0.1661709E+01[ 0.164E+01, 0.168E+01]  d Ewald  = 0.1661734E+01-0.252E-04


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


    POTLOK:  cpu time    0.1020: real time    0.1028


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




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


    WAVPRE:  cpu time    0.0201: real time    0.0221
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.9041: real time    0.9099
     LOOP+:  cpu time  113.6763: real time  114.4383


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


    POTLOK:  cpu time    0.0944: real time    0.1016
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   11.8951: real time   11.9707
 BZINTS: Fermi energy:  6.930717;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327469
       DOS:  cpu time    0.0059: real time    0.0059
    CHARGE:  cpu time    0.5049: real time    0.5081
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time   12.5156: real time   12.6017

 eigenvalue-minimisations  :  7680
 total energy-change (2. order) : 0.4007802E-02  (-0.1030909E-01)
 number of electron     452.9999761 magnetization       3.0700336
 augmentation part      132.0115487 magnetization       2.0377978

 Broyden mixing:
  rms(total) = 0.17750E-01    rms(broyden)= 0.17632E-01
  rms(prec ) = 0.18674E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29677.99721991
  -Hartree energ DENC   =    -22755.42691011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52308420
  PAW double counting   =     63213.81489936   -66058.06166901
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.83888338
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98071681 eV

  energy without entropy =     -299.98071681  energy(sigma->0) =     -299.98071681


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




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


    POTLOK:  cpu time    0.0965: real time    0.0971
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    9.1900: real time    9.2513
 BZINTS: Fermi energy:  6.931134;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327123
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5073: real time    0.5107
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    9.8139: real time    9.8793

 eigenvalue-minimisations  :  5712
 total energy-change (2. order) :-0.4131142E-02  (-0.4262034E-02)
 number of electron     452.9999761 magnetization       3.0702824
 augmentation part      132.0045445 magnetization       2.0390385

 Broyden mixing:
  rms(total) = 0.10499E-01    rms(broyden)= 0.10489E-01
  rms(prec ) = 0.12262E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6869
  0.6869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29677.99721991
  -Hartree energ DENC   =    -22755.57259286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52768960
  PAW double counting   =     63215.01931433   -66059.29604330
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.67197786
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98484795 eV

  energy without entropy =     -299.98484795  energy(sigma->0) =     -299.98484795


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




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


    POTLOK:  cpu time    0.0945: real time    0.0967
    SETDIJ:  cpu time    0.0128: real time    0.0131
     EDDAV:  cpu time   10.7443: real time   10.8102
 BZINTS: Fermi energy:  6.930168;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327917
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5046: real time    0.5075
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   11.3633: real time   11.4348

 eigenvalue-minimisations  :  6816
 total energy-change (2. order) :-0.1074287E-03  (-0.1959171E-03)
 number of electron     452.9999761 magnetization       3.0708036
 augmentation part      132.0154824 magnetization       2.0361167

 Broyden mixing:
  rms(total) = 0.16945E-01    rms(broyden)= 0.16938E-01
  rms(prec ) = 0.23642E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4516
  0.7050  0.1982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29677.99721991
  -Hartree energ DENC   =    -22755.30572438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.51924692
  PAW double counting   =     63214.97551160   -66059.20041304
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.98233863
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98495538 eV

  energy without entropy =     -299.98495538  energy(sigma->0) =     -299.98495538


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




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


    POTLOK:  cpu time    0.0926: real time    0.0964
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.2577: real time   10.3217
 BZINTS: Fermi energy:  6.930503;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327272
       DOS:  cpu time    0.0043: real time    0.0043
    CHARGE:  cpu time    0.5053: real time    0.5089
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   10.8754: real time   10.9468

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) : 0.5472853E-04  (-0.6639706E-04)
 number of electron     452.9999761 magnetization       3.0709922
 augmentation part      132.0124257 magnetization       2.0397468

 Broyden mixing:
  rms(total) = 0.66162E-02    rms(broyden)= 0.66064E-02
  rms(prec ) = 0.75366E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6612
  0.9117  0.9117  0.1600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29677.99721991
  -Hartree energ DENC   =    -22755.38646856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52164500
  PAW double counting   =     63215.11715337   -66059.35638699
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.88960561
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98490065 eV

  energy without entropy =     -299.98490065  energy(sigma->0) =     -299.98490065


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




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


    POTLOK:  cpu time    0.0962: real time    0.0974
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.1064: real time   10.1689
 BZINTS: Fermi energy:  6.931237;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.326808
       DOS:  cpu time    0.0043: real time    0.0043
    CHARGE:  cpu time    0.5047: real time    0.5081
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   10.7272: real time   10.7943

 eigenvalue-minimisations  :  6336
 total energy-change (2. order) : 0.2125922E-03  (-0.1702458E-04)
 number of electron     452.9999761 magnetization       3.0716833
 augmentation part      132.0009931 magnetization       2.0378398

 Broyden mixing:
  rms(total) = 0.82796E-02    rms(broyden)= 0.82772E-02
  rms(prec ) = 0.11275E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6454
  1.1012  1.1012  0.1557  0.2236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29677.99721991
  -Hartree energ DENC   =    -22755.67610485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52955861
  PAW double counting   =     63215.79708454   -66060.08923771
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.55475079
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98468806 eV

  energy without entropy =     -299.98468806  energy(sigma->0) =     -299.98468806


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




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


    POTLOK:  cpu time    0.0958: real time    0.0964
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time    9.5262: real time    9.5868
 BZINTS: Fermi energy:  6.931306;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327696
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5044: real time    0.5075
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time   10.1466: real time   10.2111

 eigenvalue-minimisations  :  5904
 total energy-change (2. order) :-0.3838162E-03  (-0.2115480E-04)
 number of electron     452.9999761 magnetization       3.0718873
 augmentation part      132.0035756 magnetization       2.0409619

 Broyden mixing:
  rms(total) = 0.48174E-02    rms(broyden)= 0.48134E-02
  rms(prec ) = 0.62591E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6935
  1.3226  1.3226  0.4963  0.1512  0.1747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29677.99721991
  -Hartree energ DENC   =    -22755.60250572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52734857
  PAW double counting   =     63215.86544590   -66060.14513394
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.63898883
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98507187 eV

  energy without entropy =     -299.98507187  energy(sigma->0) =     -299.98507187


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0910: real time    0.0965
    SETDIJ:  cpu time    0.0128: real time    0.0129
     EDDAV:  cpu time    9.4666: real time    9.5244
 BZINTS: Fermi energy:  6.930183;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.326994
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    0.5089: real time    0.5122
    MIXING:  cpu time    0.0030: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   10.0872: real time   10.1539

 eigenvalue-minimisations  :  5808
 total energy-change (2. order) : 0.4138623E-03  (-0.7729719E-05)
 number of electron     452.9999761 magnetization       3.0724605
 augmentation part      132.0135231 magnetization       2.0398783

 Broyden mixing:
  rms(total) = 0.29509E-02    rms(broyden)= 0.29492E-02
  rms(prec ) = 0.38301E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7740
  2.1346  1.1196  0.7871  0.2816  0.1710  0.1499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29677.99721991
  -Hartree energ DENC   =    -22755.33542393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.51968033
  PAW double counting   =     63215.51756810   -66059.74981480
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.94542985
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98465801 eV

  energy without entropy =     -299.98465801  energy(sigma->0) =     -299.98465801


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0918: real time    0.0964
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time    7.5357: real time    7.5893
 BZINTS: Fermi energy:  6.930482;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327401
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    0.5059: real time    0.5090
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    8.1543: real time    8.2157

 eigenvalue-minimisations  :  4368
 total energy-change (2. order) :-0.3010282E-03  (-0.4374354E-05)
 number of electron     452.9999761 magnetization       3.0727004
 augmentation part      132.0131388 magnetization       2.0404503

 Broyden mixing:
  rms(total) = 0.27030E-02    rms(broyden)= 0.27016E-02
  rms(prec ) = 0.38859E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7343
  2.3966  0.9842  0.8983  0.3249  0.2182  0.1687  0.1490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29677.99721991
  -Hartree energ DENC   =    -22755.35736123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52033720
  PAW double counting   =     63215.45097945   -66059.68637840
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.92129821
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98495904 eV

  energy without entropy =     -299.98495904  energy(sigma->0) =     -299.98495904


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




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


    POTLOK:  cpu time    0.0924: real time    0.0969
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    6.6691: real time    6.7112
 BZINTS: Fermi energy:  6.930626;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327232
       DOS:  cpu time    0.0050: real time    0.0050
    CHARGE:  cpu time    0.5046: real time    0.5077
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    7.2871: real time    7.3369

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) : 0.1609789E-03  (-0.1624780E-05)
 number of electron     452.9999761 magnetization       3.0728988
 augmentation part      132.0099160 magnetization       2.0406048

 Broyden mixing:
  rms(total) = 0.52925E-03    rms(broyden)= 0.52729E-03
  rms(prec ) = 0.57514E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7374
  2.4831  0.9330  0.8183  0.8183  0.3256  0.1490  0.1691  0.2025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29677.99721991
  -Hartree energ DENC   =    -22755.44440321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52278921
  PAW double counting   =     63215.55865651   -66059.80969705
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.82090566
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98479806 eV

  energy without entropy =     -299.98479806  energy(sigma->0) =     -299.98479806


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.0964
    SETDIJ:  cpu time    0.0128: real time    0.0128
     EDDAV:  cpu time    5.6073: real time    5.6443
 BZINTS: Fermi energy:  6.930649;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.327231
       DOS:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    5.7192: real time    5.7580

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.4195957E-05  (-0.1561837E-06)
 number of electron     452.9999761 magnetization       3.0728988
 augmentation part      132.0099160 magnetization       2.0406048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29677.99721991
  -Hartree energ DENC   =    -22755.44833172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52290149
  PAW double counting   =     63215.68892540   -66059.94244310
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.81461647
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98480226 eV

  energy without entropy =     -299.98480226  energy(sigma->0) =     -299.98480226


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406  0.9804  0.9698
  (the norm of the test charge is              1.0000)
       1 -74.4686       2 -74.4686       3 -74.4686       4 -74.4686       5 -74.4686
       6 -74.4686       7 -74.0974       8 -66.6277       9 -66.6031      10 -66.6031
      11 -66.6921      12 -66.3707      13 -66.6031      14 -66.6277      15 -66.6031
      16 -66.6031      17 -66.6277      18 -66.6277      19 -66.3707      20 -66.6277
      21 -66.6277      22 -66.6031      23 -66.3707      24 -85.2153      25 -85.6448
      26 -85.1152      27 -85.6448      28 -85.2153      29 -85.6448      30 -85.2153
      31 -85.1152      32 -85.4805      33 -85.4805      34 -85.4805      35 -85.5189
      36 -85.6448      37 -85.2153      38 -85.5189      39 -85.4805      40 -85.6448
      41 -85.5189      42 -85.4805      43 -85.2153      44 -85.5189      45 -85.4805
      46 -85.4805      47 -85.4805      48 -85.4805      49 -85.5189      50 -85.6448
      51 -85.4805      52 -85.2153      53 -85.5189      54 -85.4805      55 -85.4805
 
 
 
 E-fermi :   6.9306     XC(G=0): -10.6605     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.8903      1.00000
      2     -51.8903      1.00000
      3     -51.8434      1.00000
      4     -51.7889      1.00000
      5     -51.7889      1.00000
      6     -51.7889      1.00000
      7     -51.7790      1.00000
      8     -51.7790      1.00000
      9     -51.7790      1.00000
     10     -51.6846      1.00000
     11     -51.6836      1.00000
     12     -51.6836      1.00000
     13     -51.6816      1.00000
     14     -51.6816      1.00000
     15     -51.6805      1.00000
     16     -51.6751      1.00000
     17     -51.6751      1.00000
     18     -51.6751      1.00000
     19     -51.6751      1.00000
     20     -51.6741      1.00000
     21     -51.6737      1.00000
     22     -51.6733      1.00000
     23     -51.6732      1.00000
     24     -51.6732      1.00000
     25     -51.6724      1.00000
     26     -51.6724      1.00000
     27     -51.6717      1.00000
     28     -51.6713      1.00000
     29     -51.6712      1.00000
     30     -51.6674      1.00000
     31     -51.6674      1.00000
     32     -51.6673      1.00000
     33     -51.6673      1.00000
     34     -51.6604      1.00000
     35     -51.6601      1.00000
     36     -51.6601      1.00000
     37     -51.6598      1.00000
     38     -51.6598      1.00000
     39     -51.6597      1.00000
     40     -51.6334      1.00000
     41     -51.6334      1.00000
     42     -51.6328      1.00000
     43     -51.6328      1.00000
     44     -51.6328      1.00000
     45     -51.6328      1.00000
     46     -51.6200      1.00000
     47     -51.6200      1.00000
     48     -51.6198      1.00000
     49      -8.7679      1.00000
     50      -7.9626      1.00000
     51      -7.8851      1.00000
     52      -7.8851      1.00000
     53      -7.8597      1.00000
     54      -7.7875      1.00000
     55      -7.7875      1.00000
     56      -7.1715      1.00000
     57      -6.9131      1.00000
     58      -6.9086      1.00000
     59      -6.9086      1.00000
     60      -6.9058      1.00000
     61      -6.9058      1.00000
     62      -6.7719      1.00000
     63      -6.7719      1.00000
     64      -6.7169      1.00000
     65      -6.7102      1.00000
     66      -6.7102      1.00000
     67      -6.4920      1.00000
     68      -6.4920      1.00000
     69      -6.4892      1.00000
     70      -6.4597      1.00000
     71      -6.3608      1.00000
     72      -6.3608      1.00000
     73      -6.1813      1.00000
     74      -6.1707      1.00000
     75      -6.1437      1.00000
     76      -6.1437      1.00000
     77      -6.0212      1.00000
     78      -5.9337      1.00000
     79      -5.9337      1.00000
     80      -5.7950      1.00000
     81      -1.5825      1.00000
     82      -0.7274      1.00000
     83      -0.4477      1.00000
     84      -0.2434      1.00000
     85      -0.2434      1.00000
     86       0.0757      1.00000
     87       0.0757      1.00000
     88       0.0760      1.00000
     89       0.1241      1.00000
     90       0.1241      1.00000
     91       0.4427      1.00000
     92       0.4427      1.00000
     93       0.4495      1.00000
     94       0.6320      1.00000
     95       0.6320      1.00000
     96       0.8612      1.00000
     97       0.9373      1.00000
     98       0.9373      1.00000
     99       1.0495      1.00000
    100       1.0495      1.00000
    101       1.0596      1.00000
    102       1.1343      1.00000
    103       1.1343      1.00000
    104       1.2021      1.00000
    105       1.2585      1.00000
    106       1.6102      1.00000
    107       1.6102      1.00000
    108       1.7626      1.00000
    109       1.7626      1.00000
    110       1.8658      1.00000
    111       1.8816      1.00000
    112       1.8816      1.00000
    113       1.9169      1.00000
    114       1.9500      1.00000
    115       1.9500      1.00000
    116       1.9665      1.00000
    117       1.9728      1.00000
    118       2.0051      1.00000
    119       2.0051      1.00000
    120       2.0351      1.00000
    121       2.0550      1.00000
    122       2.0550      1.00000
    123       2.0750      1.00000
    124       2.1508      1.00000
    125       2.1508      1.00000
    126       2.1887      1.00000
    127       2.2106      1.00000
    128       2.2772      1.00000
    129       2.2772      1.00000
    130       2.3223      1.00000
    131       2.3223      1.00000
    132       2.4727      1.00000
    133       2.4727      1.00000
    134       2.5557      1.00000
    135       2.5557      1.00000
    136       2.8304      1.00000
    137       2.8437      1.00000
    138       2.8437      1.00000
    139       2.8588      1.00000
    140       2.8588      1.00000
    141       2.8641      1.00000
    142       2.9244      1.00000
    143       2.9559      1.00000
    144       3.0087      1.00000
    145       3.0087      1.00000
    146       3.0842      1.00000
    147       3.1209      1.00000
    148       3.1211      1.00000
    149       3.1211      1.00000
    150       3.1236      1.00000
    151       3.1236      1.00000
    152       3.1877      1.00000
    153       3.2420      1.00000
    154       3.2420      1.00000
    155       3.3515      1.00000
    156       3.3515      1.00000
    157       3.3678      1.00000
    158       3.6337      1.00000
    159       3.7400      1.00000
    160       3.9417      1.00000
    161       3.9417      1.00000
    162       4.1026      1.00000
    163       4.1026      1.00000
    164       4.1312      1.00000
    165       4.1688      1.00000
    166       4.1905      1.00000
    167       4.1905      1.00000
    168       4.4607      1.00000
    169       4.5508      1.00000
    170       4.5508      1.00000
    171       4.5822      1.00000
    172       4.5822      1.00000
    173       4.7340      1.00000
    174       4.7356      1.00000
    175       4.7913      1.00000
    176       4.7913      1.00000
    177       5.0303      1.00000
    178       5.0509      1.00000
    179       5.0509      1.00000
    180       5.1404      1.00000
    181       5.1404      1.00000
    182       5.2394      1.00000
    183       5.2394      1.00000
    184       5.2746      1.00000
    185       5.3655      1.00000
    186       5.5199      1.00000
    187       5.5210      1.00000
    188       5.5210      1.00000
    189       5.5556      1.00000
    190       5.5556      1.00000
    191       5.5633      1.00000
    192       5.5633      1.00000
    193       5.5655      1.00000
    194       5.5807      1.00000
    195       5.5984      1.00000
    196       5.6023      1.00000
    197       5.6023      1.00000
    198       5.6291      1.00000
    199       5.6291      1.00000
    200       5.6464      1.00000
    201       5.6883      1.00000
    202       5.6883      1.00000
    203       5.7159      1.00000
    204       5.7278      1.00000
    205       5.7278      1.00000
    206       5.7345      1.00000
    207       5.7766      1.00000
    208       5.7785      1.00000
    209       5.7785      1.00000
    210       5.8088      1.00000
    211       5.8528      1.00000
    212       5.8889      1.00000
    213       5.8889      1.00000
    214       5.9496      1.00000
    215       5.9496      1.00000
    216       5.9730      1.00000
    217       5.9730      1.00000
    218       6.0711      1.00000
    219       6.2252      1.00000
    220       6.2320      1.00000
    221       6.2320      1.00000
    222       6.2458      1.00000
    223       6.2651      1.00000
    224       6.2651      1.00000
    225       6.3755      1.00000
    226       6.4192      1.00000
    227       6.4192      1.14437
    228       6.4909      1.24378
    229       6.5719      1.37329
    230       6.5719      1.03412
    231       6.7273      0.55259
    232       6.7273      0.36234
    233       6.7398      0.28110
    234       6.9578      0.00000
    235       6.9781      0.00000
    236       6.9781      0.00000
    237       7.6096      0.00000
    238       7.6096      0.00000
    239       7.8824      0.00000
    240       7.9167      0.00000
    241       7.9167      0.00000
    242       7.9638      0.00000
    243       7.9638      0.00000
    244       8.0490      0.00000
    245       8.0497      0.00000
    246       8.0836      0.00000
    247       8.0836      0.00000
    248       8.1292      0.00000
    249       8.1580      0.00000
    250       8.2143      0.00000
    251       8.2143      0.00000
    252       8.3375      0.00000
    253       8.3375      0.00000
    254       8.4073      0.00000
    255       8.4073      0.00000
    256       8.4686      0.00000
    257       8.6503      0.00000
    258       9.0700      0.00000
    259       9.2755      0.00000
    260       9.2755      0.00000
    261       9.8109      0.00000
    262      10.7345      0.00000
    263      10.7345      0.00000
    264      11.0034      0.00000
    265      11.0034      0.00000
    266      11.0576      0.00000
    267      11.1820      0.00000
    268      11.1883      0.00000
    269      11.1883      0.00000
    270      11.4569      0.00000
    271      11.4569      0.00000
    272      11.4670      0.00000
    273      11.6296      0.00000
    274      11.6296      0.00000
    275      11.8295      0.00000
    276      11.9560      0.00000
    277      12.1473      0.00000
    278      12.1817      0.00000
    279      12.1817      0.00000
    280      12.1973      0.00000
    281      12.1973      0.00000
    282      12.4013      0.00000
    283      12.5320      0.00000
    284      12.5951      0.00000
    285      12.5951      0.00000
    286      12.6311      0.00000
    287      12.6703      0.00000
    288      12.6703      0.00000
    289      12.9432      0.00000
    290      12.9432      0.00000
    291      12.9492      0.00000
    292      12.9492      0.00000
    293      13.0106      0.00000
    294      13.0968      0.00000
    295      13.0968      0.00000
    296      13.1786      0.00000
    297      13.1786      0.00000
    298      13.2030      0.00000
    299      13.3325      0.00000
    300      13.3845      0.00000
    301      13.3845      0.00000
    302      13.4055      0.00000
    303      13.4479      0.00000
    304      13.6403      0.00000
    305      13.6403      0.00000
    306      13.8249      0.00000
    307      13.8315      0.00000
    308      13.8315      0.00000
    309      14.2888      0.00000
    310      14.4083      0.00000
    311      14.4083      0.00000
    312      14.5146      0.00000
    313      14.5146      0.00000
    314      14.8275      0.00000
    315      14.8275      0.00000
    316      14.8361      0.00000
    317      14.8786      0.00000
    318      14.9134      0.00000
    319      14.9597      0.00000
    320      14.9712      0.00000
    321      14.9712      0.00000
    322      14.9797      0.00000
    323      14.9797      0.00000
    324      15.2166      0.00000
    325      15.3392      0.00000
    326      15.3617      0.00000
    327      15.3801      0.00000
    328      15.3801      0.00000
    329      15.4310      0.00000
    330      15.4310      0.00000
    331      15.5660      0.00000
    332      15.5660      0.00000
    333      15.5797      0.00000
    334      15.6164      0.00000
    335      15.6296      0.00000
    336      15.6296      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.8903      1.00000
      2     -51.8903      1.00000
      3     -51.8434      1.00000
      4     -51.7889      1.00000
      5     -51.7889      1.00000
      6     -51.7889      1.00000
      7     -51.7790      1.00000
      8     -51.7790      1.00000
      9     -51.7790      1.00000
     10     -51.6846      1.00000
     11     -51.6836      1.00000
     12     -51.6836      1.00000
     13     -51.6816      1.00000
     14     -51.6816      1.00000
     15     -51.6805      1.00000
     16     -51.6752      1.00000
     17     -51.6752      1.00000
     18     -51.6750      1.00000
     19     -51.6750      1.00000
     20     -51.6739      1.00000
     21     -51.6736      1.00000
     22     -51.6736      1.00000
     23     -51.6735      1.00000
     24     -51.6731      1.00000
     25     -51.6725      1.00000
     26     -51.6722      1.00000
     27     -51.6719      1.00000
     28     -51.6711      1.00000
     29     -51.6711      1.00000
     30     -51.6674      1.00000
     31     -51.6674      1.00000
     32     -51.6674      1.00000
     33     -51.6674      1.00000
     34     -51.6604      1.00000
     35     -51.6602      1.00000
     36     -51.6601      1.00000
     37     -51.6598      1.00000
     38     -51.6598      1.00000
     39     -51.6596      1.00000
     40     -51.6334      1.00000
     41     -51.6334      1.00000
     42     -51.6328      1.00000
     43     -51.6328      1.00000
     44     -51.6328      1.00000
     45     -51.6328      1.00000
     46     -51.6200      1.00000
     47     -51.6199      1.00000
     48     -51.6199      1.00000
     49      -8.5535      1.00000
     50      -8.4801      1.00000
     51      -7.8686      1.00000
     52      -7.8493      1.00000
     53      -7.8452      1.00000
     54      -7.7515      1.00000
     55      -7.2936      1.00000
     56      -7.2847      1.00000
     57      -7.1362      1.00000
     58      -7.1318      1.00000
     59      -7.1235      1.00000
     60      -6.9198      1.00000
     61      -6.7362      1.00000
     62      -6.7307      1.00000
     63      -6.6886      1.00000
     64      -6.6173      1.00000
     65      -6.6056      1.00000
     66      -6.6022      1.00000
     67      -6.5902      1.00000
     68      -6.4558      1.00000
     69      -6.4224      1.00000
     70      -6.3985      1.00000
     71      -6.3218      1.00000
     72      -6.3042      1.00000
     73      -6.2867      1.00000
     74      -6.2474      1.00000
     75      -6.2085      1.00000
     76      -6.0840      1.00000
     77      -6.0286      1.00000
     78      -5.9472      1.00000
     79      -5.9444      1.00000
     80      -5.8521      1.00000
     81      -1.0671      1.00000
     82      -0.9681      1.00000
     83      -0.5524      1.00000
     84      -0.3421      1.00000
     85      -0.1229      1.00000
     86       0.0452      1.00000
     87       0.0491      1.00000
     88       0.1589      1.00000
     89       0.1959      1.00000
     90       0.2395      1.00000
     91       0.2632      1.00000
     92       0.3021      1.00000
     93       0.3858      1.00000
     94       0.4312      1.00000
     95       0.4368      1.00000
     96       0.6436      1.00000
     97       0.7255      1.00000
     98       0.9302      1.00000
     99       1.0855      1.00000
    100       1.0927      1.00000
    101       1.1035      1.00000
    102       1.1829      1.00000
    103       1.3399      1.00000
    104       1.3414      1.00000
    105       1.3606      1.00000
    106       1.4303      1.00000
    107       1.4585      1.00000
    108       1.4967      1.00000
    109       1.5446      1.00000
    110       1.5979      1.00000
    111       1.7120      1.00000
    112       1.7898      1.00000
    113       1.8302      1.00000
    114       1.8341      1.00000
    115       1.8363      1.00000
    116       1.8620      1.00000
    117       1.8807      1.00000
    118       1.8877      1.00000
    119       1.9362      1.00000
    120       2.0641      1.00000
    121       2.2836      1.00000
    122       2.3108      1.00000
    123       2.3165      1.00000
    124       2.3241      1.00000
    125       2.3289      1.00000
    126       2.4596      1.00000
    127       2.4618      1.00000
    128       2.4903      1.00000
    129       2.4996      1.00000
    130       2.5617      1.00000
    131       2.5618      1.00000
    132       2.5745      1.00000
    133       2.5782      1.00000
    134       2.6274      1.00000
    135       2.6307      1.00000
    136       2.7134      1.00000
    137       2.7589      1.00000
    138       2.7742      1.00000
    139       2.7898      1.00000
    140       2.8199      1.00000
    141       2.8636      1.00000
    142       2.9313      1.00000
    143       2.9604      1.00000
    144       3.0053      1.00000
    145       3.0315      1.00000
    146       3.0601      1.00000
    147       3.0986      1.00000
    148       3.1550      1.00000
    149       3.1864      1.00000
    150       3.2664      1.00000
    151       3.2804      1.00000
    152       3.3105      1.00000
    153       3.3147      1.00000
    154       3.3615      1.00000
    155       3.3987      1.00000
    156       3.4290      1.00000
    157       3.4591      1.00000
    158       3.6327      1.00000
    159       3.8361      1.00000
    160       3.8766      1.00000
    161       3.8994      1.00000
    162       3.9915      1.00000
    163       4.0447      1.00000
    164       4.0816      1.00000
    165       4.0905      1.00000
    166       4.1337      1.00000
    167       4.1758      1.00000
    168       4.2078      1.00000
    169       4.2380      1.00000
    170       4.2470      1.00000
    171       4.3106      1.00000
    172       4.3254      1.00000
    173       4.7683      1.00000
    174       4.8032      1.00000
    175       4.8309      1.00000
    176       4.8545      1.00000
    177       5.0549      1.00000
    178       5.0581      1.00000
    179       5.2341      1.00000
    180       5.2632      1.00000
    181       5.2795      1.00000
    182       5.3219      1.00000
    183       5.3284      1.00000
    184       5.3467      1.00000
    185       5.3736      1.00000
    186       5.4044      1.00000
    187       5.4642      1.00000
    188       5.4697      1.00000
    189       5.4916      1.00000
    190       5.4985      1.00000
    191       5.5184      1.00000
    192       5.5215      1.00000
    193       5.5224      1.00000
    194       5.5401      1.00000
    195       5.5510      1.00000
    196       5.5899      1.00000
    197       5.5937      1.00000
    198       5.6028      1.00000
    199       5.6068      1.00000
    200       5.6293      1.00000
    201       5.6295      1.00000
    202       5.6458      1.00000
    203       5.6507      1.00000
    204       5.6807      1.00000
    205       5.6949      1.00000
    206       5.7066      1.00000
    207       5.7080      1.00000
    208       5.7386      1.00000
    209       5.7777      1.00000
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    211       5.8220      1.00000
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    213       5.9023      1.00000
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    226       6.6466      1.00000
    227       6.7566      1.11720
    228       6.7783      0.97277
    229       6.9960      0.14145
    230       7.0287      0.09420
    231       7.0673      0.02415
    232       7.1425      0.00571
    233       7.1842     -0.00026
    234       7.1870      0.00000
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    236       7.3530      0.00000
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    238       7.4318      0.00000
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    262      10.3143      0.00000
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    264      10.4691      0.00000
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    266      10.7386      0.00000
    267      11.0805      0.00000
    268      11.1662      0.00000
    269      11.1694      0.00000
    270      11.5040      0.00000
    271      11.5289      0.00000
    272      11.5538      0.00000
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    275      11.8178      0.00000
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    333      15.3479      0.00000
    334      15.4605      0.00000
    335      15.4624      0.00000
    336      15.4738      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
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      2     -51.8903      1.00000
      3     -51.8434      1.00000
      4     -51.7889      1.00000
      5     -51.7889      1.00000
      6     -51.7889      1.00000
      7     -51.7790      1.00000
      8     -51.7790      1.00000
      9     -51.7790      1.00000
     10     -51.6846      1.00000
     11     -51.6836      1.00000
     12     -51.6836      1.00000
     13     -51.6816      1.00000
     14     -51.6816      1.00000
     15     -51.6805      1.00000
     16     -51.6752      1.00000
     17     -51.6752      1.00000
     18     -51.6750      1.00000
     19     -51.6750      1.00000
     20     -51.6739      1.00000
     21     -51.6736      1.00000
     22     -51.6736      1.00000
     23     -51.6735      1.00000
     24     -51.6731      1.00000
     25     -51.6725      1.00000
     26     -51.6722      1.00000
     27     -51.6719      1.00000
     28     -51.6711      1.00000
     29     -51.6711      1.00000
     30     -51.6674      1.00000
     31     -51.6674      1.00000
     32     -51.6674      1.00000
     33     -51.6674      1.00000
     34     -51.6603      1.00000
     35     -51.6602      1.00000
     36     -51.6601      1.00000
     37     -51.6598      1.00000
     38     -51.6598      1.00000
     39     -51.6596      1.00000
     40     -51.6334      1.00000
     41     -51.6334      1.00000
     42     -51.6328      1.00000
     43     -51.6328      1.00000
     44     -51.6328      1.00000
     45     -51.6328      1.00000
     46     -51.6200      1.00000
     47     -51.6199      1.00000
     48     -51.6199      1.00000
     49      -8.3955      1.00000
     50      -8.2662      1.00000
     51      -8.2645      1.00000
     52      -8.2638      1.00000
     53      -7.5044      1.00000
     54      -7.5033      1.00000
     55      -7.5030      1.00000
     56      -7.4375      1.00000
     57      -7.1071      1.00000
     58      -7.0879      1.00000
     59      -7.0472      1.00000
     60      -6.9571      1.00000
     61      -6.6587      1.00000
     62      -6.6555      1.00000
     63      -6.6238      1.00000
     64      -6.6168      1.00000
     65      -6.5778      1.00000
     66      -6.5512      1.00000
     67      -6.4990      1.00000
     68      -6.4746      1.00000
     69      -6.4520      1.00000
     70      -6.4124      1.00000
     71      -6.3876      1.00000
     72      -6.3611      1.00000
     73      -6.3397      1.00000
     74      -6.2335      1.00000
     75      -6.2103      1.00000
     76      -6.0471      1.00000
     77      -6.0422      1.00000
     78      -6.0246      1.00000
     79      -5.9082      1.00000
     80      -5.8909      1.00000
     81      -0.8305      1.00000
     82      -0.7114      1.00000
     83      -0.6864      1.00000
     84      -0.4821      1.00000
     85      -0.2921      1.00000
     86      -0.2874      1.00000
     87      -0.2623      1.00000
     88       0.2337      1.00000
     89       0.2891      1.00000
     90       0.3451      1.00000
     91       0.3924      1.00000
     92       0.5393      1.00000
     93       0.5898      1.00000
     94       0.6948      1.00000
     95       0.7071      1.00000
     96       0.7306      1.00000
     97       0.8094      1.00000
     98       0.8411      1.00000
     99       0.9486      1.00000
    100       0.9540      1.00000
    101       1.0531      1.00000
    102       1.1150      1.00000
    103       1.1150      1.00000
    104       1.1767      1.00000
    105       1.2176      1.00000
    106       1.2285      1.00000
    107       1.2325      1.00000
    108       1.2731      1.00000
    109       1.3108      1.00000
    110       1.3612      1.00000
    111       1.5309      1.00000
    112       1.5837      1.00000
    113       1.8580      1.00000
    114       1.8977      1.00000
    115       1.9526      1.00000
    116       1.9626      1.00000
    117       2.0099      1.00000
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    123       2.3766      1.00000
    124       2.3947      1.00000
    125       2.4570      1.00000
    126       2.5527      1.00000
    127       2.5540      1.00000
    128       2.5908      1.00000
    129       2.6090      1.00000
    130       2.6391      1.00000
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    132       2.6647      1.00000
    133       2.6672      1.00000
    134       2.6725      1.00000
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    143       2.8501      1.00000
    144       2.9200      1.00000
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    146       2.9660      1.00000
    147       3.0259      1.00000
    148       3.0578      1.00000
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    150       3.1988      1.00000
    151       3.2340      1.00000
    152       3.2534      1.00000
    153       3.2973      1.00000
    154       3.3529      1.00000
    155       3.4268      1.00000
    156       3.4664      1.00000
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    163       4.0683      1.00000
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    184       5.3618      1.00000
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    187       5.4183      1.00000
    188       5.4262      1.00000
    189       5.5022      1.00000
    190       5.5351      1.00000
    191       5.5488      1.00000
    192       5.5500      1.00000
    193       5.5547      1.00000
    194       5.5584      1.00000
    195       5.5592      1.00000
    196       5.5693      1.00000
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    198       5.5947      1.00000
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    200       5.6220      1.00000
    201       5.6283      1.00000
    202       5.6389      1.00000
    203       5.6417      1.00000
    204       5.6644      1.00000
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    206       5.6974      1.00000
    207       5.7068      1.00000
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    211       5.8087      1.00000
    212       5.8637      1.00000
    213       5.8685      1.00000
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    215       5.8991      1.00000
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    220       6.0180      1.00000
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    224       6.2922      1.00000
    225       6.7264      1.00000
    226       6.8784      1.00000
    227       6.9608      0.64200
    228       7.0558      0.21741
    229       7.0702      0.03168
    230       7.1846     -0.01433
    231       7.1995     -0.02453
    232       7.2677     -0.01640
    233       7.3019     -0.01419
    234       7.3551      0.00000
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    238       7.5053      0.00000
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    269      10.9211      0.00000
    270      10.9223      0.00000
    271      11.0777      0.00000
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    275      11.7155      0.00000
    276      11.9084      0.00000
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    280      12.1849      0.00000
    281      12.2421      0.00000
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    283      12.5409      0.00000
    284      12.5600      0.00000
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    288      12.8207      0.00000
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    290      12.9182      0.00000
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    300      13.4451      0.00000
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    311      13.9640      0.00000
    312      14.1210      0.00000
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    314      14.3009      0.00000
    315      14.3445      0.00000
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    333      15.5604      0.00000
    334      15.6390      0.00000
    335      15.6476      0.00000
    336      15.7545      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.8903      1.00000
      2     -51.8903      1.00000
      3     -51.8434      1.00000
      4     -51.7889      1.00000
      5     -51.7889      1.00000
      6     -51.7889      1.00000
      7     -51.7790      1.00000
      8     -51.7790      1.00000
      9     -51.7790      1.00000
     10     -51.6846      1.00000
     11     -51.6836      1.00000
     12     -51.6836      1.00000
     13     -51.6816      1.00000
     14     -51.6816      1.00000
     15     -51.6805      1.00000
     16     -51.6751      1.00000
     17     -51.6751      1.00000
     18     -51.6751      1.00000
     19     -51.6751      1.00000
     20     -51.6741      1.00000
     21     -51.6737      1.00000
     22     -51.6733      1.00000
     23     -51.6732      1.00000
     24     -51.6732      1.00000
     25     -51.6724      1.00000
     26     -51.6724      1.00000
     27     -51.6717      1.00000
     28     -51.6713      1.00000
     29     -51.6712      1.00000
     30     -51.6674      1.00000
     31     -51.6674      1.00000
     32     -51.6673      1.00000
     33     -51.6673      1.00000
     34     -51.6603      1.00000
     35     -51.6602      1.00000
     36     -51.6602      1.00000
     37     -51.6598      1.00000
     38     -51.6598      1.00000
     39     -51.6596      1.00000
     40     -51.6334      1.00000
     41     -51.6334      1.00000
     42     -51.6328      1.00000
     43     -51.6328      1.00000
     44     -51.6328      1.00000
     45     -51.6328      1.00000
     46     -51.6200      1.00000
     47     -51.6199      1.00000
     48     -51.6199      1.00000
     49      -8.2983      1.00000
     50      -8.2831      1.00000
     51      -8.1783      1.00000
     52      -8.1783      1.00000
     53      -7.7728      1.00000
     54      -7.7728      1.00000
     55      -7.6850      1.00000
     56      -7.6091      1.00000
     57      -6.8345      1.00000
     58      -6.7834      1.00000
     59      -6.7801      1.00000
     60      -6.7801      1.00000
     61      -6.6463      1.00000
     62      -6.6463      1.00000
     63      -6.5815      1.00000
     64      -6.5815      1.00000
     65      -6.5667      1.00000
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     67      -6.5078      1.00000
     68      -6.4771      1.00000
     69      -6.4632      1.00000
     70      -6.4632      1.00000
     71      -6.4155      1.00000
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     73      -6.3782      1.00000
     74      -6.3075      1.00000
     75      -6.3075      1.00000
     76      -6.0692      1.00000
     77      -6.0471      1.00000
     78      -6.0471      1.00000
     79      -5.9447      1.00000
     80      -5.9189      1.00000
     81      -0.7681      1.00000
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     84      -0.5232      1.00000
     85      -0.3851      1.00000
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     87      -0.0763      1.00000
     88       0.2192      1.00000
     89       0.3634      1.00000
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     91       0.4869      1.00000
     92       0.4869      1.00000
     93       0.5063      1.00000
     94       0.5167      1.00000
     95       0.5204      1.00000
     96       0.5204      1.00000
     97       0.8253      1.00000
     98       0.9429      1.00000
     99       0.9429      1.00000
    100       0.9962      1.00000
    101       1.0618      1.00000
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    106       1.1511      1.00000
    107       1.3582      1.00000
    108       1.4583      1.00000
    109       1.7217      1.00000
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    111       1.7667      1.00000
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    113       1.7919      1.00000
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    115       1.9132      1.00000
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    128       2.4735      1.00000
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    130       2.5265      1.00000
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    132       2.5349      1.00000
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    134       2.5900      1.00000
    135       2.5900      1.00000
    136       2.5997      1.00000
    137       2.6081      1.00000
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    143       2.8430      1.00000
    144       2.8430      1.00000
    145       2.9319      1.00000
    146       2.9319      1.00000
    147       3.0046      1.00000
    148       3.0567      1.00000
    149       3.0567      1.00000
    150       3.1131      1.00000
    151       3.1326      1.00000
    152       3.1326      1.00000
    153       3.3571      1.00000
    154       3.3571      1.00000
    155       3.4012      1.00000
    156       3.6501      1.00000
    157       3.6991      1.00000
    158       3.7352      1.00000
    159       3.7352      1.00000
    160       3.8004      1.00000
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    162       4.0199      1.00000
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    164       4.2722      1.00000
    165       4.3923      1.00000
    166       4.4969      1.00000
    167       4.5783      1.00000
    168       4.5783      1.00000
    169       4.8286      1.00000
    170       4.8719      1.00000
    171       4.9107      1.00000
    172       4.9107      1.00000
    173       4.9487      1.00000
    174       4.9487      1.00000
    175       4.9773      1.00000
    176       4.9773      1.00000
    177       5.0695      1.00000
    178       5.0695      1.00000
    179       5.0916      1.00000
    180       5.1041      1.00000
    181       5.1861      1.00000
    182       5.1861      1.00000
    183       5.1928      1.00000
    184       5.1928      1.00000
    185       5.2583      1.00000
    186       5.3291      1.00000
    187       5.3291      1.00000
    188       5.3769      1.00000
    189       5.4423      1.00000
    190       5.4598      1.00000
    191       5.4598      1.00000
    192       5.5177      1.00000
    193       5.5266      1.00000
    194       5.5266      1.00000
    195       5.5620      1.00000
    196       5.5620      1.00000
    197       5.5743      1.00000
    198       5.5818      1.00000
    199       5.5896      1.00000
    200       5.5896      1.00000
    201       5.6171      1.00000
    202       5.6171      1.00000
    203       5.6452      1.00000
    204       5.6568      1.00000
    205       5.7269      1.00000
    206       5.7269      1.00000
    207       5.7589      1.00000
    208       5.7709      1.00000
    209       5.7709      1.00000
    210       5.8394      1.00000
    211       5.8454      1.00000
    212       5.8454      1.00000
    213       5.8980      1.00000
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    215       5.9043      1.00000
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    219       5.9212      1.00000
    220       5.9318      1.00000
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    222       6.0272      1.00000
    223       6.0272      1.00000
    224       6.0712      1.00000
    225       6.7245      1.00000
    226       6.7245      1.00000
    227       6.9949      0.41943
    228       6.9949      0.33519
    229       7.0239      0.10416
    230       7.1730     -0.00230
    231       7.2190     -0.03007
    232       7.3661     -0.03225
    233       7.3661     -0.02370
    234       7.3852      0.00000
    235       7.3852      0.00000
    236       7.4175      0.00000
    237       7.4175      0.00000
    238       7.5232      0.00000
    239       7.5445      0.00000
    240       7.5611      0.00000
    241       7.5611      0.00000
    242       7.7105      0.00000
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    244       7.7220      0.00000
    245       7.8101      0.00000
    246       7.8101      0.00000
    247       7.8169      0.00000
    248       8.0059      0.00000
    249       8.0571      0.00000
    250       8.0571      0.00000
    251       8.0976      0.00000
    252       8.1171      0.00000
    253       8.2287      0.00000
    254       8.2287      0.00000
    255       8.2778      0.00000
    256       8.2778      0.00000
    257       9.1943      0.00000
    258       9.5973      0.00000
    259       9.5973      0.00000
    260       9.9214      0.00000
    261      10.0326      0.00000
    262      10.1821      0.00000
    263      10.1821      0.00000
    264      10.2598      0.00000
    265      10.2747      0.00000
    266      10.2747      0.00000
    267      10.4444      0.00000
    268      10.8436      0.00000
    269      10.8436      0.00000
    270      10.9116      0.00000
    271      10.9116      0.00000
    272      11.1329      0.00000
    273      11.2735      0.00000
    274      11.2735      0.00000
    275      11.6262      0.00000
    276      11.6262      0.00000
    277      11.6614      0.00000
    278      11.7424      0.00000
    279      11.8253      0.00000
    280      11.9572      0.00000
    281      12.0682      0.00000
    282      12.0682      0.00000
    283      12.1086      0.00000
    284      12.1086      0.00000
    285      12.3732      0.00000
    286      12.4143      0.00000
    287      12.6425      0.00000
    288      12.6425      0.00000
    289      12.7946      0.00000
    290      12.7946      0.00000
    291      13.3519      0.00000
    292      13.3636      0.00000
    293      13.3636      0.00000
    294      13.3942      0.00000
    295      13.3942      0.00000
    296      13.4316      0.00000
    297      13.5280      0.00000
    298      13.5508      0.00000
    299      13.6037      0.00000
    300      13.7155      0.00000
    301      13.7155      0.00000
    302      13.7174      0.00000
    303      13.7174      0.00000
    304      13.8261      0.00000
    305      13.8261      0.00000
    306      14.0031      0.00000
    307      14.1202      0.00000
    308      14.5406      0.00000
    309      14.5406      0.00000
    310      14.6246      0.00000
    311      14.6552      0.00000
    312      14.6552      0.00000
    313      14.6556      0.00000
    314      14.6556      0.00000
    315      14.6938      0.00000
    316      14.6938      0.00000
    317      14.8431      0.00000
    318      14.8448      0.00000
    319      14.9515      0.00000
    320      14.9515      0.00000
    321      14.9768      0.00000
    322      15.1241      0.00000
    323      15.1901      0.00000
    324      15.1901      0.00000
    325      15.2931      0.00000
    326      15.2931      0.00000
    327      15.2961      0.00000
    328      15.4966      0.00000
    329      15.6134      0.00000
    330      15.6160      0.00000
    331      15.6160      0.00000
    332      15.6506      0.00000
    333      15.6506      0.00000
    334      15.9329      0.00000
    335      15.9611      0.00000
    336      15.9611      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6598      1.00000
      2     -51.6589      1.00000
      3     -51.6589      1.00000
      4     -51.6569      1.00000
      5     -51.6569      1.00000
      6     -51.6558      1.00000
      7     -51.6355      1.00000
      8     -51.6350      1.00000
      9     -51.6350      1.00000
     10     -51.6341      1.00000
     11     -51.6341      1.00000
     12     -51.6337      1.00000
     13     -51.6304      1.00000
     14     -51.6301      1.00000
     15     -51.6301      1.00000
     16     -51.6298      1.00000
     17     -51.6298      1.00000
     18     -51.6296      1.00000
     19     -51.6284      1.00000
     20     -51.6283      1.00000
     21     -51.6245      1.00000
     22     -51.6245      1.00000
     23     -51.6244      1.00000
     24     -51.6244      1.00000
     25     -51.6011      1.00000
     26     -51.6011      1.00000
     27     -51.6010      1.00000
     28     -51.6010      1.00000
     29     -51.5996      1.00000
     30     -51.5996      1.00000
     31     -51.5657      1.00000
     32     -51.5653      1.00000
     33     -51.5650      1.00000
     34     -51.5650      1.00000
     35     -51.5649      1.00000
     36     -51.5649      1.00000
     37     -51.5553      1.00000
     38     -51.5553      1.00000
     39     -51.5490      1.00000
     40     -51.1896      1.00000
     41     -51.1896      1.00000
     42     -51.1896      1.00000
     43     -51.1568      1.00000
     44     -51.1567      1.00000
     45     -51.1567      1.00000
     46     -50.7360      1.00000
     47     -50.7360      1.00000
     48     -50.7359      1.00000
     49      -8.7599      1.00000
     50      -7.9512      1.00000
     51      -7.8784      1.00000
     52      -7.8784      1.00000
     53      -7.8592      1.00000
     54      -7.7820      1.00000
     55      -7.7820      1.00000
     56      -7.1689      1.00000
     57      -6.9014      1.00000
     58      -6.9014      1.00000
     59      -6.8992      1.00000
     60      -6.8992      1.00000
     61      -6.8849      1.00000
     62      -6.7660      1.00000
     63      -6.7660      1.00000
     64      -6.7149      1.00000
     65      -6.7049      1.00000
     66      -6.7049      1.00000
     67      -6.4875      1.00000
     68      -6.4772      1.00000
     69      -6.4772      1.00000
     70      -6.4515      1.00000
     71      -6.3533      1.00000
     72      -6.3533      1.00000
     73      -6.1647      1.00000
     74      -6.1552      1.00000
     75      -6.1309      1.00000
     76      -6.1309      1.00000
     77      -6.0236      1.00000
     78      -5.9018      1.00000
     79      -5.9018      1.00000
     80      -5.7936      1.00000
     81      -1.5561      1.00000
     82      -0.7150      1.00000
     83      -0.4037      1.00000
     84      -0.2277      1.00000
     85      -0.2277      1.00000
     86       0.0910      1.00000
     87       0.0910      1.00000
     88       0.1232      1.00000
     89       0.1590      1.00000
     90       0.1590      1.00000
     91       0.4575      1.00000
     92       0.4625      1.00000
     93       0.4625      1.00000
     94       0.6497      1.00000
     95       0.6497      1.00000
     96       0.9124      1.00000
     97       0.9493      1.00000
     98       0.9493      1.00000
     99       1.0697      1.00000
    100       1.0758      1.00000
    101       1.0758      1.00000
    102       1.1426      1.00000
    103       1.1426      1.00000
    104       1.2203      1.00000
    105       1.2732      1.00000
    106       1.6348      1.00000
    107       1.6348      1.00000
    108       1.7920      1.00000
    109       1.7920      1.00000
    110       1.8807      1.00000
    111       1.9238      1.00000
    112       1.9491      1.00000
    113       1.9491      1.00000
    114       1.9612      1.00000
    115       1.9612      1.00000
    116       1.9932      1.00000
    117       2.0247      1.00000
    118       2.0247      1.00000
    119       2.0466      1.00000
    120       2.0533      1.00000
    121       2.0697      1.00000
    122       2.0697      1.00000
    123       2.1225      1.00000
    124       2.1670      1.00000
    125       2.1670      1.00000
    126       2.2161      1.00000
    127       2.2365      1.00000
    128       2.3460      1.00000
    129       2.3460      1.00000
    130       2.3713      1.00000
    131       2.3713      1.00000
    132       2.4863      1.00000
    133       2.4863      1.00000
    134       2.6031      1.00000
    135       2.6031      1.00000
    136       2.8713      1.00000
    137       2.8713      1.00000
    138       2.8933      1.00000
    139       2.9461      1.00000
    140       2.9726      1.00000
    141       2.9745      1.00000
    142       2.9842      1.00000
    143       2.9842      1.00000
    144       3.0578      1.00000
    145       3.0578      1.00000
    146       3.1285      1.00000
    147       3.1372      1.00000
    148       3.1425      1.00000
    149       3.1425      1.00000
    150       3.2037      1.00000
    151       3.2037      1.00000
    152       3.3329      1.00000
    153       3.3747      1.00000
    154       3.3747      1.00000
    155       3.3900      1.00000
    156       3.5341      1.00000
    157       3.5341      1.00000
    158       3.6476      1.00000
    159       3.7541      1.00000
    160       3.9625      1.00000
    161       3.9625      1.00000
    162       4.1418      1.00000
    163       4.1772      1.00000
    164       4.1772      1.00000
    165       4.1987      1.00000
    166       4.1987      1.00000
    167       4.2371      1.00000
    168       4.4835      1.00000
    169       4.5602      1.00000
    170       4.5602      1.00000
    171       4.6603      1.00000
    172       4.6603      1.00000
    173       4.7579      1.00000
    174       4.8241      1.00000
    175       4.8862      1.00000
    176       4.8862      1.00000
    177       5.1488      1.00000
    178       5.1694      1.00000
    179       5.1694      1.00000
    180       5.1762      1.00000
    181       5.1762      1.00000
    182       5.3363      1.00000
    183       5.3363      1.00000
    184       5.3902      1.00000
    185       5.4391      1.00000
    186       5.5424      1.00000
    187       5.5794      1.00000
    188       5.5794      1.00000
    189       5.6093      1.00000
    190       5.6269      1.00000
    191       5.6269      1.00000
    192       5.6275      1.00000
    193       5.6479      1.00000
    194       5.6479      1.00000
    195       5.6562      1.00000
    196       5.6562      1.00000
    197       5.7105      1.00000
    198       5.7270      1.00000
    199       5.7395      1.00000
    200       5.7395      1.00000
    201       5.7861      1.00000
    202       5.7861      1.00000
    203       5.7874      1.00000
    204       5.7940      1.00000
    205       5.8570      1.00000
    206       5.8570      1.00000
    207       5.9141      1.00000
    208       5.9141      1.00000
    209       5.9141      1.00000
    210       5.9742      1.00000
    211       5.9742      1.00000
    212       5.9746      1.00000
    213       5.9746      1.00000
    214       6.0842      1.00000
    215       6.0920      1.00000
    216       6.1798      1.00000
    217       6.2183      1.00000
    218       6.2183      1.00000
    219       6.2533      1.00000
    220       6.2533      1.00000
    221       6.3989      1.00000
    222       6.4649      1.00000
    223       6.4649      1.00000
    224       6.4789      1.00000
    225       6.5600      1.17692
    226       6.6393      1.08186
    227       6.6393      1.04935
    228       6.6790      0.72194
    229       6.7556      0.22242
    230       6.7556      0.20251
    231       6.8461      0.04946
    232       6.8461      0.03623
    233       6.8718      0.01554
    234       6.9895      0.00000
    235       7.0132      0.00000
    236       7.0132      0.00000
    237       8.0091      0.00000
    238       8.0091      0.00000
    239       8.0507      0.00000
    240       8.0507      0.00000
    241       8.0683      0.00000
    242       8.0851      0.00000
    243       8.1469      0.00000
    244       8.1469      0.00000
    245       8.1614      0.00000
    246       8.2099      0.00000
    247       8.2472      0.00000
    248       8.2472      0.00000
    249       8.2887      0.00000
    250       8.3040      0.00000
    251       8.3040      0.00000
    252       8.4240      0.00000
    253       8.4240      0.00000
    254       8.4620      0.00000
    255       8.4620      0.00000
    256       8.5102      0.00000
    257       8.7725      0.00000
    258       9.0922      0.00000
    259       9.3178      0.00000
    260       9.3178      0.00000
    261       9.8441      0.00000
    262      10.7740      0.00000
    263      10.7740      0.00000
    264      11.0323      0.00000
    265      11.0323      0.00000
    266      11.1968      0.00000
    267      11.2157      0.00000
    268      11.2216      0.00000
    269      11.2216      0.00000
    270      11.5040      0.00000
    271      11.5701      0.00000
    272      11.5701      0.00000
    273      11.6675      0.00000
    274      11.6675      0.00000
    275      11.8906      0.00000
    276      12.0040      0.00000
    277      12.1701      0.00000
    278      12.2404      0.00000
    279      12.2404      0.00000
    280      12.2498      0.00000
    281      12.2498      0.00000
    282      12.4453      0.00000
    283      12.5710      0.00000
    284      12.6162      0.00000
    285      12.6162      0.00000
    286      12.6542      0.00000
    287      12.7198      0.00000
    288      12.7198      0.00000
    289      12.9796      0.00000
    290      12.9796      0.00000
    291      12.9851      0.00000
    292      12.9851      0.00000
    293      13.0327      0.00000
    294      13.1191      0.00000
    295      13.1191      0.00000
    296      13.2198      0.00000
    297      13.2198      0.00000
    298      13.2231      0.00000
    299      13.3588      0.00000
    300      13.4069      0.00000
    301      13.4069      0.00000
    302      13.4416      0.00000
    303      13.4988      0.00000
    304      13.6851      0.00000
    305      13.6851      0.00000
    306      13.8508      0.00000
    307      13.8563      0.00000
    308      13.8563      0.00000
    309      14.3284      0.00000
    310      14.4508      0.00000
    311      14.4508      0.00000
    312      14.5431      0.00000
    313      14.5431      0.00000
    314      14.8449      0.00000
    315      14.8449      0.00000
    316      14.8570      0.00000
    317      14.8948      0.00000
    318      14.9323      0.00000
    319      14.9875      0.00000
    320      15.0059      0.00000
    321      15.0059      0.00000
    322      15.0188      0.00000
    323      15.0188      0.00000
    324      15.2452      0.00000
    325      15.3652      0.00000
    326      15.3754      0.00000
    327      15.4103      0.00000
    328      15.4103      0.00000
    329      15.4484      0.00000
    330      15.4484      0.00000
    331      15.5835      0.00000
    332      15.5835      0.00000
    333      15.5888      0.00000
    334      15.6369      0.00000
    335      15.6369      0.00000
    336      15.6452      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6598      1.00000
      2     -51.6589      1.00000
      3     -51.6588      1.00000
      4     -51.6569      1.00000
      5     -51.6569      1.00000
      6     -51.6558      1.00000
      7     -51.6354      1.00000
      8     -51.6350      1.00000
      9     -51.6350      1.00000
     10     -51.6341      1.00000
     11     -51.6341      1.00000
     12     -51.6337      1.00000
     13     -51.6303      1.00000
     14     -51.6302      1.00000
     15     -51.6301      1.00000
     16     -51.6298      1.00000
     17     -51.6298      1.00000
     18     -51.6296      1.00000
     19     -51.6283      1.00000
     20     -51.6283      1.00000
     21     -51.6245      1.00000
     22     -51.6245      1.00000
     23     -51.6245      1.00000
     24     -51.6244      1.00000
     25     -51.6011      1.00000
     26     -51.6010      1.00000
     27     -51.6010      1.00000
     28     -51.6010      1.00000
     29     -51.5996      1.00000
     30     -51.5996      1.00000
     31     -51.5657      1.00000
     32     -51.5653      1.00000
     33     -51.5650      1.00000
     34     -51.5650      1.00000
     35     -51.5649      1.00000
     36     -51.5649      1.00000
     37     -51.5553      1.00000
     38     -51.5553      1.00000
     39     -51.5490      1.00000
     40     -51.1896      1.00000
     41     -51.1896      1.00000
     42     -51.1896      1.00000
     43     -51.1567      1.00000
     44     -51.1567      1.00000
     45     -51.1567      1.00000
     46     -50.7360      1.00000
     47     -50.7359      1.00000
     48     -50.7359      1.00000
     49      -8.5486      1.00000
     50      -8.4690      1.00000
     51      -7.8647      1.00000
     52      -7.8429      1.00000
     53      -7.8385      1.00000
     54      -7.7467      1.00000
     55      -7.2900      1.00000
     56      -7.2826      1.00000
     57      -7.1238      1.00000
     58      -7.1171      1.00000
     59      -7.1139      1.00000
     60      -6.9125      1.00000
     61      -6.7271      1.00000
     62      -6.7240      1.00000
     63      -6.6796      1.00000
     64      -6.6135      1.00000
     65      -6.6015      1.00000
     66      -6.5940      1.00000
     67      -6.5787      1.00000
     68      -6.4441      1.00000
     69      -6.4178      1.00000
     70      -6.3956      1.00000
     71      -6.3137      1.00000
     72      -6.2982      1.00000
     73      -6.2801      1.00000
     74      -6.2289      1.00000
     75      -6.1910      1.00000
     76      -6.0635      1.00000
     77      -6.0045      1.00000
     78      -5.9398      1.00000
     79      -5.9118      1.00000
     80      -5.8499      1.00000
     81      -1.0466      1.00000
     82      -0.9382      1.00000
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     84      -0.3264      1.00000
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    230       7.2111     -0.00044
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    333      15.3698      0.00000
    334      15.4781      0.00000
    335      15.4852      0.00000
    336      15.4941      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
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      2     -51.6589      1.00000
      3     -51.6589      1.00000
      4     -51.6569      1.00000
      5     -51.6569      1.00000
      6     -51.6558      1.00000
      7     -51.6354      1.00000
      8     -51.6350      1.00000
      9     -51.6350      1.00000
     10     -51.6341      1.00000
     11     -51.6341      1.00000
     12     -51.6337      1.00000
     13     -51.6303      1.00000
     14     -51.6302      1.00000
     15     -51.6302      1.00000
     16     -51.6298      1.00000
     17     -51.6298      1.00000
     18     -51.6296      1.00000
     19     -51.6284      1.00000
     20     -51.6283      1.00000
     21     -51.6245      1.00000
     22     -51.6245      1.00000
     23     -51.6245      1.00000
     24     -51.6244      1.00000
     25     -51.6011      1.00000
     26     -51.6011      1.00000
     27     -51.6011      1.00000
     28     -51.6011      1.00000
     29     -51.5996      1.00000
     30     -51.5996      1.00000
     31     -51.5657      1.00000
     32     -51.5654      1.00000
     33     -51.5650      1.00000
     34     -51.5650      1.00000
     35     -51.5649      1.00000
     36     -51.5649      1.00000
     37     -51.5553      1.00000
     38     -51.5553      1.00000
     39     -51.5490      1.00000
     40     -51.1896      1.00000
     41     -51.1896      1.00000
     42     -51.1896      1.00000
     43     -51.1568      1.00000
     44     -51.1568      1.00000
     45     -51.1568      1.00000
     46     -50.7360      1.00000
     47     -50.7360      1.00000
     48     -50.7360      1.00000
     49      -8.3910      1.00000
     50      -8.2590      1.00000
     51      -8.2570      1.00000
     52      -8.2539      1.00000
     53      -7.5009      1.00000
     54      -7.4990      1.00000
     55      -7.4969      1.00000
     56      -7.4339      1.00000
     57      -7.0923      1.00000
     58      -7.0786      1.00000
     59      -7.0376      1.00000
     60      -6.9478      1.00000
     61      -6.6508      1.00000
     62      -6.6429      1.00000
     63      -6.6198      1.00000
     64      -6.6090      1.00000
     65      -6.5735      1.00000
     66      -6.5468      1.00000
     67      -6.4951      1.00000
     68      -6.4693      1.00000
     69      -6.4421      1.00000
     70      -6.4018      1.00000
     71      -6.3856      1.00000
     72      -6.3566      1.00000
     73      -6.3264      1.00000
     74      -6.2138      1.00000
     75      -6.1925      1.00000
     76      -6.0321      1.00000
     77      -6.0189      1.00000
     78      -5.9936      1.00000
     79      -5.8924      1.00000
     80      -5.8915      1.00000
     81      -0.8020      1.00000
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     83      -0.6653      1.00000
     84      -0.4612      1.00000
     85      -0.2742      1.00000
     86      -0.2716      1.00000
     87      -0.2153      1.00000
     88       0.2581      1.00000
     89       0.3018      1.00000
     90       0.3593      1.00000
     91       0.4051      1.00000
     92       0.5538      1.00000
     93       0.6032      1.00000
     94       0.7114      1.00000
     95       0.7282      1.00000
     96       0.7447      1.00000
     97       0.8345      1.00000
     98       0.8689      1.00000
     99       0.9630      1.00000
    100       0.9703      1.00000
    101       1.0872      1.00000
    102       1.1406      1.00000
    103       1.1455      1.00000
    104       1.2353      1.00000
    105       1.2433      1.00000
    106       1.2479      1.00000
    107       1.2530      1.00000
    108       1.2918      1.00000
    109       1.3371      1.00000
    110       1.3833      1.00000
    111       1.5478      1.00000
    112       1.6063      1.00000
    113       1.8953      1.00000
    114       1.9699      1.00000
    115       1.9986      1.00000
    116       2.0045      1.00000
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    125       2.4847      1.00000
    126       2.5777      1.00000
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    128       2.6226      1.00000
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    143       2.9079      1.00000
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    145       3.0330      1.00000
    146       3.0707      1.00000
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    150       3.2322      1.00000
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    152       3.2933      1.00000
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    189       5.5833      1.00000
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    192       5.6051      1.00000
    193       5.6075      1.00000
    194       5.6331      1.00000
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    200       5.7135      1.00000
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    202       5.7440      1.00000
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    206       5.7989      1.00000
    207       5.8230      1.00000
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    210       5.8982      1.00000
    211       5.9520      1.00000
    212       5.9619      1.00000
    213       5.9917      1.00000
    214       6.0005      1.00000
    215       6.0198      1.00000
    216       6.0609      1.00000
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    218       6.1015      1.00000
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    220       6.1657      1.00000
    221       6.3015      1.00000
    222       6.3053      1.00000
    223       6.3688      1.00000
    224       6.3853      1.00000
    225       7.1855     -0.03046
    226       7.2237     -0.08901
    227       7.2699     -0.10222
    228       7.3271     -0.06909
    229       7.3607     -0.01575
    230       7.3751     -0.01398
    231       7.4019     -0.00521
    232       7.4250     -0.00307
    233       7.4929     -0.00185
    234       7.5172      0.00000
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    236       7.5878      0.00000
    237       7.6274      0.00000
    238       7.6424      0.00000
    239       7.6574      0.00000
    240       7.6898      0.00000
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    242       7.7152      0.00000
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    255       8.2495      0.00000
    256       8.2680      0.00000
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    259      10.0765      0.00000
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    265      10.6936      0.00000
    266      10.7214      0.00000
    267      10.7303      0.00000
    268      10.8812      0.00000
    269      10.9534      0.00000
    270      10.9600      0.00000
    271      11.1252      0.00000
    272      11.1566      0.00000
    273      11.3944      0.00000
    274      11.7249      0.00000
    275      11.7533      0.00000
    276      11.9469      0.00000
    277      11.9807      0.00000
    278      12.0301      0.00000
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    280      12.2637      0.00000
    281      12.2741      0.00000
    282      12.5805      0.00000
    283      12.5883      0.00000
    284      12.6019      0.00000
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    286      12.7881      0.00000
    287      12.8346      0.00000
    288      12.8455      0.00000
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    294      13.3273      0.00000
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    296      13.3607      0.00000
    297      13.3739      0.00000
    298      13.4093      0.00000
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    300      13.4874      0.00000
    301      13.5000      0.00000
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    305      13.6980      0.00000
    306      13.7557      0.00000
    307      13.7705      0.00000
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    309      13.8081      0.00000
    310      13.9870      0.00000
    311      13.9990      0.00000
    312      14.1494      0.00000
    313      14.2359      0.00000
    314      14.3433      0.00000
    315      14.3704      0.00000
    316      14.5890      0.00000
    317      14.6094      0.00000
    318      14.6612      0.00000
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    320      14.8041      0.00000
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    323      15.1322      0.00000
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    327      15.3110      0.00000
    328      15.3630      0.00000
    329      15.3974      0.00000
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    331      15.4601      0.00000
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    333      15.5791      0.00000
    334      15.6720      0.00000
    335      15.6904      0.00000
    336      15.7779      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6598      1.00000
      2     -51.6589      1.00000
      3     -51.6589      1.00000
      4     -51.6569      1.00000
      5     -51.6569      1.00000
      6     -51.6558      1.00000
      7     -51.6355      1.00000
      8     -51.6350      1.00000
      9     -51.6350      1.00000
     10     -51.6341      1.00000
     11     -51.6341      1.00000
     12     -51.6337      1.00000
     13     -51.6304      1.00000
     14     -51.6302      1.00000
     15     -51.6302      1.00000
     16     -51.6298      1.00000
     17     -51.6298      1.00000
     18     -51.6296      1.00000
     19     -51.6284      1.00000
     20     -51.6283      1.00000
     21     -51.6245      1.00000
     22     -51.6245      1.00000
     23     -51.6245      1.00000
     24     -51.6245      1.00000
     25     -51.6011      1.00000
     26     -51.6011      1.00000
     27     -51.6011      1.00000
     28     -51.6011      1.00000
     29     -51.5996      1.00000
     30     -51.5996      1.00000
     31     -51.5657      1.00000
     32     -51.5653      1.00000
     33     -51.5650      1.00000
     34     -51.5650      1.00000
     35     -51.5649      1.00000
     36     -51.5649      1.00000
     37     -51.5553      1.00000
     38     -51.5553      1.00000
     39     -51.5490      1.00000
     40     -51.1897      1.00000
     41     -51.1896      1.00000
     42     -51.1896      1.00000
     43     -51.1568      1.00000
     44     -51.1568      1.00000
     45     -51.1568      1.00000
     46     -50.7360      1.00000
     47     -50.7360      1.00000
     48     -50.7359      1.00000
     49      -8.2957      1.00000
     50      -8.2746      1.00000
     51      -8.1708      1.00000
     52      -8.1708      1.00000
     53      -7.7680      1.00000
     54      -7.7680      1.00000
     55      -7.6686      1.00000
     56      -7.6027      1.00000
     57      -6.8245      1.00000
     58      -6.7809      1.00000
     59      -6.7753      1.00000
     60      -6.7753      1.00000
     61      -6.6371      1.00000
     62      -6.6371      1.00000
     63      -6.5737      1.00000
     64      -6.5737      1.00000
     65      -6.5634      1.00000
     66      -6.5634      1.00000
     67      -6.5025      1.00000
     68      -6.4615      1.00000
     69      -6.4561      1.00000
     70      -6.4561      1.00000
     71      -6.4132      1.00000
     72      -6.4132      1.00000
     73      -6.3764      1.00000
     74      -6.2795      1.00000
     75      -6.2795      1.00000
     76      -6.0550      1.00000
     77      -6.0191      1.00000
     78      -6.0191      1.00000
     79      -5.9285      1.00000
     80      -5.9215      1.00000
     81      -0.7367      1.00000
     82      -0.6012      1.00000
     83      -0.6012      1.00000
     84      -0.5050      1.00000
     85      -0.3712      1.00000
     86      -0.3712      1.00000
     87      -0.0313      1.00000
     88       0.2414      1.00000
     89       0.3878      1.00000
     90       0.3878      1.00000
     91       0.4958      1.00000
     92       0.4958      1.00000
     93       0.5180      1.00000
     94       0.5322      1.00000
     95       0.5426      1.00000
     96       0.5426      1.00000
     97       0.8481      1.00000
     98       0.9567      1.00000
     99       0.9567      1.00000
    100       1.0073      1.00000
    101       1.1043      1.00000
    102       1.1043      1.00000
    103       1.1085      1.00000
    104       1.1085      1.00000
    105       1.1806      1.00000
    106       1.1806      1.00000
    107       1.3829      1.00000
    108       1.4623      1.00000
    109       1.7765      1.00000
    110       1.7765      1.00000
    111       1.8023      1.00000
    112       1.8113      1.00000
    113       1.8224      1.00000
    114       1.8224      1.00000
    115       2.0024      1.00000
    116       2.0239      1.00000
    117       2.0239      1.00000
    118       2.0267      1.00000
    119       2.0267      1.00000
    120       2.0351      1.00000
    121       2.3127      1.00000
    122       2.3699      1.00000
    123       2.3699      1.00000
    124       2.3845      1.00000
    125       2.3845      1.00000
    126       2.4952      1.00000
    127       2.5067      1.00000
    128       2.5291      1.00000
    129       2.5291      1.00000
    130       2.5377      1.00000
    131       2.5377      1.00000
    132       2.6061      1.00000
    133       2.6061      1.00000
    134       2.6334      1.00000
    135       2.6461      1.00000
    136       2.6747      1.00000
    137       2.6747      1.00000
    138       2.8395      1.00000
    139       2.8402      1.00000
    140       2.8402      1.00000
    141       2.8548      1.00000
    142       2.8660      1.00000
    143       2.8660      1.00000
    144       3.0283      1.00000
    145       3.0654      1.00000
    146       3.0700      1.00000
    147       3.0700      1.00000
    148       3.0902      1.00000
    149       3.0902      1.00000
    150       3.1249      1.00000
    151       3.1876      1.00000
    152       3.1876      1.00000
    153       3.3779      1.00000
    154       3.3779      1.00000
    155       3.5053      1.00000
    156       3.6587      1.00000
    157       3.7253      1.00000
    158       3.7517      1.00000
    159       3.7517      1.00000
    160       3.8576      1.00000
    161       3.8576      1.00000
    162       4.0775      1.00000
    163       4.0775      1.00000
    164       4.3921      1.00000
    165       4.4130      1.00000
    166       4.4973      1.00000
    167       4.5860      1.00000
    168       4.5860      1.00000
    169       4.8400      1.00000
    170       4.8936      1.00000
    171       4.9321      1.00000
    172       4.9321      1.00000
    173       4.9985      1.00000
    174       4.9985      1.00000
    175       5.0399      1.00000
    176       5.0399      1.00000
    177       5.2156      1.00000
    178       5.2156      1.00000
    179       5.2210      1.00000
    180       5.2210      1.00000
    181       5.2312      1.00000
    182       5.2398      1.00000
    183       5.3100      1.00000
    184       5.3100      1.00000
    185       5.3529      1.00000
    186       5.3529      1.00000
    187       5.3974      1.00000
    188       5.4038      1.00000
    189       5.5437      1.00000
    190       5.5587      1.00000
    191       5.5587      1.00000
    192       5.5852      1.00000
    193       5.5852      1.00000
    194       5.6057      1.00000
    195       5.6210      1.00000
    196       5.6210      1.00000
    197       5.6414      1.00000
    198       5.6728      1.00000
    199       5.6932      1.00000
    200       5.6932      1.00000
    201       5.7438      1.00000
    202       5.7438      1.00000
    203       5.7925      1.00000
    204       5.7925      1.00000
    205       5.8398      1.00000
    206       5.8398      1.00000
    207       5.8574      1.00000
    208       5.8574      1.00000
    209       5.8610      1.00000
    210       5.9392      1.00000
    211       5.9399      1.00000
    212       5.9399      1.00000
    213       5.9461      1.00000
    214       5.9461      1.00000
    215       5.9838      1.00000
    216       6.0163      1.00000
    217       6.0463      1.00000
    218       6.0463      1.00000
    219       6.0496      1.00000
    220       6.0496      1.00000
    221       6.0977      1.00000
    222       6.2301      1.00000
    223       6.2301      1.00000
    224       6.2355      1.00000
    225       7.2034     -0.03205
    226       7.2034     -0.04923
    227       7.2189     -0.04428
    228       7.3600     -0.05562
    229       7.3600     -0.01711
    230       7.4222     -0.01885
    231       7.4256     -0.00625
    232       7.4422     -0.00426
    233       7.4422     -0.00178
    234       7.5398      0.00000
    235       7.5398      0.00000
    236       7.5856      0.00000
    237       7.6025      0.00000
    238       7.6025      0.00000
    239       7.6880      0.00000
    240       7.6880      0.00000
    241       7.6941      0.00000
    242       7.7470      0.00000
    243       7.7470      0.00000
    244       7.7547      0.00000
    245       7.8838      0.00000
    246       7.8838      0.00000
    247       7.9709      0.00000
    248       8.0437      0.00000
    249       8.1943      0.00000
    250       8.1943      0.00000
    251       8.2197      0.00000
    252       8.2596      0.00000
    253       8.2596      0.00000
    254       8.3359      0.00000
    255       8.3469      0.00000
    256       8.3469      0.00000
    257       9.2678      0.00000
    258       9.6356      0.00000
    259       9.6356      0.00000
    260       9.9735      0.00000
    261      10.1132      0.00000
    262      10.2101      0.00000
    263      10.2101      0.00000
    264      10.3008      0.00000
    265      10.3491      0.00000
    266      10.3491      0.00000
    267      10.5293      0.00000
    268      10.8781      0.00000
    269      10.8781      0.00000
    270      10.9503      0.00000
    271      10.9503      0.00000
    272      11.1730      0.00000
    273      11.3738      0.00000
    274      11.3738      0.00000
    275      11.6549      0.00000
    276      11.6549      0.00000
    277      11.7038      0.00000
    278      11.7629      0.00000
    279      11.8547      0.00000
    280      12.0040      0.00000
    281      12.1003      0.00000
    282      12.1003      0.00000
    283      12.1233      0.00000
    284      12.1233      0.00000
    285      12.3850      0.00000
    286      12.4427      0.00000
    287      12.6764      0.00000
    288      12.6764      0.00000
    289      12.8227      0.00000
    290      12.8227      0.00000
    291      13.3728      0.00000
    292      13.4298      0.00000
    293      13.4298      0.00000
    294      13.4344      0.00000
    295      13.4344      0.00000
    296      13.4577      0.00000
    297      13.5390      0.00000
    298      13.6172      0.00000
    299      13.6187      0.00000
    300      13.7309      0.00000
    301      13.7309      0.00000
    302      13.7404      0.00000
    303      13.7404      0.00000
    304      13.8788      0.00000
    305      13.8788      0.00000
    306      14.0318      0.00000
    307      14.1506      0.00000
    308      14.5792      0.00000
    309      14.5792      0.00000
    310      14.6401      0.00000
    311      14.6729      0.00000
    312      14.6729      0.00000
    313      14.6868      0.00000
    314      14.6868      0.00000
    315      14.7231      0.00000
    316      14.7231      0.00000
    317      14.8686      0.00000
    318      14.8732      0.00000
    319      14.9713      0.00000
    320      14.9713      0.00000
    321      15.0165      0.00000
    322      15.1505      0.00000
    323      15.2487      0.00000
    324      15.2487      0.00000
    325      15.3051      0.00000
    326      15.3116      0.00000
    327      15.3116      0.00000
    328      15.5257      0.00000
    329      15.6269      0.00000
    330      15.6510      0.00000
    331      15.6510      0.00000
    332      15.6834      0.00000
    333      15.6834      0.00000
    334      15.9726      0.00000
    335      15.9852      0.00000
    336      15.9852      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.503  14.495  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 14.495  24.709  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.001  -0.001   5.731   0.000   0.000  16.469   0.001   0.000
 -0.001  -0.001   0.000   5.731   0.000   0.001  16.469   0.000
 -0.001  -0.001   0.000   0.000   5.731   0.000   0.000  16.469
 pseudopotential strength for first ion, spin component:           2
  8.502  14.494  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 14.494  24.707  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.000  -0.001   5.731   0.000   0.000  16.467   0.000   0.000
 -0.000  -0.001   0.000   5.731   0.000   0.000  16.467   0.000
 -0.001  -0.001   0.000   0.000   5.731   0.000   0.000  16.467
 total augmentation occupancy for first ion, spin component:           1
  3.674  -1.020   0.010   0.010   0.007  -0.001  -0.001  -0.001
 -1.020   0.339  -0.002  -0.002   0.001   0.000   0.000   0.000
  0.010  -0.002   1.213  -0.023  -0.017  -0.086   0.002   0.001
  0.010  -0.002  -0.023   1.213  -0.017   0.002  -0.086   0.001
  0.007   0.001  -0.017  -0.017   1.218   0.001   0.001  -0.086
 -0.001   0.000  -0.086   0.002   0.001   0.007  -0.000  -0.000
 -0.001   0.000   0.002  -0.086   0.001  -0.000   0.007  -0.000
 -0.001   0.000   0.001   0.001  -0.086  -0.000  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.021  -0.008  -0.003  -0.003   0.001   0.000   0.000  -0.000
 -0.008   0.004  -0.001  -0.001   0.001   0.000   0.000  -0.000
 -0.003  -0.001   0.009   0.002  -0.004  -0.000  -0.000   0.000
 -0.003  -0.001   0.002   0.009  -0.004  -0.000  -0.000   0.000
  0.001   0.001  -0.004  -0.004   0.012   0.000   0.000  -0.001
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.388   0.358   0.000   0.747
    2        0.388   0.358   0.000   0.747
    3        0.387   0.360   0.000   0.747
    4        0.388   0.360   0.000   0.747
    5        0.388   0.360   0.000   0.747
    6        0.387   0.360   0.000   0.747
    7        0.381   0.318   0.000   0.699
    8        0.422   6.533   7.373  14.329
    9        0.419   6.519   7.390  14.328
   10        0.419   6.519   7.384  14.323
   11        0.415   6.515   7.422  14.352
   12        0.394   6.456   7.378  14.227
   13        0.419   6.519   7.384  14.323
   14        0.422   6.532   7.421  14.376
   15        0.418   6.519   7.476  14.413
   16        0.419   6.519   7.390  14.328
   17        0.422   6.533   7.444  14.398
   18        0.422   6.533   7.373  14.329
   19        0.392   6.460   7.378  14.231
   20        0.422   6.532   7.421  14.376
   21        0.422   6.533   7.444  14.398
   22        0.418   6.519   7.476  14.413
   23        0.391   6.464   7.461  14.316
   24        1.343   2.343   0.000   3.686
   25        1.328   2.385   0.000   3.713
   26        1.358   2.298   0.000   3.656
   27        1.328   2.379   0.000   3.707
   28        1.342   2.337   0.000   3.680
   29        1.328   2.384   0.000   3.712
   30        1.344   2.361   0.000   3.705
   31        1.358   2.298   0.000   3.656
   32        1.326   2.388   0.000   3.714
   33        1.327   2.389   0.000   3.715
   34        1.326   2.388   0.000   3.714
   35        1.328   2.386   0.000   3.714
   36        1.328   2.379   0.000   3.707
   37        1.343   2.343   0.000   3.686
   38        1.329   2.385   0.000   3.715
   39        1.326   2.388   0.000   3.714
   40        1.328   2.384   0.000   3.712
   41        1.327   2.387   0.000   3.715
   42        1.327   2.389   0.000   3.716
   43        1.342   2.337   0.000   3.680
   44        1.328   2.386   0.000   3.714
   45        1.326   2.388   0.000   3.714
   46        1.328   2.394   0.000   3.722
   47        1.327   2.389   0.000   3.716
   48        1.328   2.393   0.000   3.721
   49        1.327   2.387   0.000   3.715
   50        1.328   2.385   0.000   3.713
   51        1.327   2.389   0.000   3.715
   52        1.344   2.361   0.000   3.705
   53        1.329   2.385   0.000   3.715
   54        1.328   2.393   0.000   3.721
   55        1.328   2.394   0.000   3.722
--------------------------------------------------
tot         51.975 182.654 118.617 353.246
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.002   0.003   0.000   0.005
    2        0.002   0.003   0.000   0.005
    3        0.001   0.003   0.000   0.004
    4        0.002   0.004   0.000   0.006
    5        0.002   0.004   0.000   0.006
    6        0.001   0.003   0.000   0.004
    7        0.019   0.028   0.000   0.047
    8       -0.000   0.000   0.015   0.015
    9       -0.000   0.000   0.039   0.039
   10       -0.000   0.000   0.049   0.049
   11        0.001   0.001   0.265   0.268
   12        0.004   0.005   0.563   0.572
   13       -0.000   0.000   0.049   0.049
   14       -0.000  -0.000   0.021   0.021
   15       -0.000   0.000   0.064   0.064
   16       -0.000   0.000   0.039   0.039
   17       -0.000  -0.000   0.039   0.038
   18       -0.000   0.000   0.015   0.015
   19        0.004   0.007   0.559   0.570
   20       -0.000  -0.000   0.021   0.021
   21       -0.000  -0.000   0.039   0.038
   22       -0.000   0.000   0.064   0.064
   23        0.004   0.008   0.654   0.666
   24        0.006   0.008   0.000   0.014
   25        0.003  -0.002   0.000   0.000
   26        0.000  -0.005   0.000  -0.004
   27        0.003  -0.006   0.000  -0.003
   28        0.005   0.004   0.000   0.009
   29        0.003  -0.002   0.000   0.001
   30        0.007   0.023   0.000   0.030
   31        0.000  -0.005   0.000  -0.004
   32        0.003  -0.006   0.000  -0.003
   33        0.002  -0.006   0.000  -0.004
   34        0.002  -0.005   0.000  -0.003
   35        0.001  -0.000   0.000   0.001
   36        0.003  -0.006   0.000  -0.003
   37        0.006   0.008   0.000   0.014
   38        0.001  -0.001   0.000   0.000
   39        0.002  -0.005   0.000  -0.003
   40        0.003  -0.002   0.000   0.001
   41        0.001  -0.000   0.000   0.000
   42        0.003  -0.006   0.000  -0.003
   43        0.005   0.004   0.000   0.009
   44        0.001  -0.000   0.000   0.001
   45        0.003  -0.006   0.000  -0.003
   46        0.003  -0.002   0.000   0.001
   47        0.003  -0.006   0.000  -0.003
   48        0.003  -0.003   0.000   0.000
   49        0.001  -0.000   0.000   0.000
   50        0.003  -0.002   0.000   0.000
   51        0.002  -0.006   0.000  -0.004
   52        0.007   0.023   0.000   0.030
   53        0.001  -0.001   0.000   0.000
   54        0.003  -0.003   0.000   0.000
   55        0.003  -0.002   0.000   0.001
--------------------------------------------------
tot          0.130   0.047   2.495   2.672
 
    CHARGE:  cpu time    0.5052: real time    0.5081
    FORLOC:  cpu time    0.0154: real time    0.0155
    FORNL :  cpu time    2.0918: real time    2.1037
    STRESS:  cpu time    6.1531: real time    6.1896
    FORCOR:  cpu time    0.0870: real time    0.0876
    FORHAR:  cpu time    0.0204: real time    0.0205
    MIXING:  cpu time    0.0033: real time    0.0033
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1269.90712  1269.90712  1269.90712
  Ewald   -9892.72035 -9892.72035 -9892.72035   315.66076  -315.66076   315.66076
  Hartree  7585.13260  7585.13260  7585.13260   205.39374  -205.39374   205.39374
  E(xc)   -2320.46648 -2320.46648 -2320.46648     0.18045    -0.18045     0.18045
  Local   -5072.18334 -5072.18334 -5072.18334  -514.78356   514.78356  -514.78356
  n-local  1920.67789  1925.63788  1930.46977     0.89827    -0.39387     0.55930
  augment  1768.77451  1768.77451  1768.77451    -1.68714     1.68714    -1.68714
  Kinetic  4723.82368  4739.48628  4744.19680    -6.65329     8.03992    -7.52246
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12518    -0.12518    -0.12518    -2.02382     2.02382    -2.02382
  in kB      -0.22650    -0.22650    -0.22650    -3.66183     3.66183    -3.66183
  external pressure =       -0.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      885.49
      direct lattice vectors                 reciprocal lattice vectors
     9.602725095  0.000000000  0.000000000     0.104137106  0.000000000  0.000000000
     0.000000000  9.602725095  0.000000000     0.000000000  0.104137106  0.000000000
     0.000000000  0.000000000  9.602725095     0.000000000  0.000000000  0.104137106

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.218E+01 -.144E+01 -.144E+01   0.237E+01 0.159E+01 0.159E+01   -.175E+00 -.127E+00 -.127E+00   0.380E-03 0.202E-03 0.202E-03
   0.218E+01 0.144E+01 0.144E+01   -.237E+01 -.159E+01 -.159E+01   0.175E+00 0.127E+00 0.127E+00   -.380E-03 -.202E-03 -.202E-03
   0.144E+01 -.144E+01 0.218E+01   -.159E+01 0.159E+01 -.237E+01   0.127E+00 -.127E+00 0.175E+00   -.202E-03 0.202E-03 -.380E-03
   0.144E+01 0.218E+01 -.144E+01   -.159E+01 -.237E+01 0.159E+01   0.127E+00 0.175E+00 -.127E+00   -.202E-03 -.380E-03 0.202E-03
   -.144E+01 -.218E+01 0.144E+01   0.159E+01 0.237E+01 -.159E+01   -.127E+00 -.175E+00 0.127E+00   0.202E-03 0.380E-03 -.202E-03
   -.144E+01 0.144E+01 -.218E+01   0.159E+01 -.159E+01 0.237E+01   -.127E+00 0.127E+00 -.175E+00   0.202E-03 -.202E-03 0.380E-03
   -.173E-12 0.790E-12 -.102E-11   -.392E-13 -.500E-14 -.133E-13   -.679E-28 -.497E-27 -.204E-26   -.100E-12 -.735E-13 -.612E-12
   0.783E-07 0.264E+02 -.264E+02   -.522E-13 -.251E+02 0.251E+02   -.740E-19 -.132E+01 0.132E+01   0.104E-12 -.147E-03 0.147E-03
   -.346E+02 -.138E+02 0.346E+02   0.348E+02 0.112E+02 -.348E+02   -.160E+00 0.260E+01 0.160E+00   0.164E-02 -.379E-02 -.164E-02
   0.346E+02 -.346E+02 0.138E+02   -.348E+02 0.348E+02 -.112E+02   0.160E+00 -.160E+00 -.260E+01   -.164E-02 0.164E-02 0.379E-02
   -.987E-11 0.415E-10 0.640E-11   0.440E-13 0.471E-13 0.249E-13   0.341E-25 0.229E-26 -.171E-25   0.154E-11 -.235E-13 0.248E-11
   0.303E-11 -.442E-12 0.194E-10   -.141E-12 -.160E-12 0.213E-13   0.517E-26 -.174E-25 0.169E-26   -.151E-12 -.328E-12 0.310E-11
   -.346E+02 0.346E+02 -.138E+02   0.348E+02 -.348E+02 0.112E+02   -.160E+00 0.160E+00 0.260E+01   0.164E-02 -.164E-02 -.379E-02
   -.264E+02 0.511E-07 -.264E+02   0.251E+02 -.108E-12 0.251E+02   0.132E+01 -.227E-18 0.132E+01   0.147E-03 -.728E-12 0.147E-03
   0.138E+02 0.346E+02 0.346E+02   -.112E+02 -.348E+02 -.348E+02   -.260E+01 0.160E+00 0.160E+00   0.379E-02 -.164E-02 -.164E-02
   0.346E+02 0.138E+02 -.346E+02   -.348E+02 -.112E+02 0.348E+02   0.160E+00 -.260E+01 -.160E+00   -.164E-02 0.379E-02 0.164E-02
   -.264E+02 -.264E+02 0.119E-04   0.251E+02 0.251E+02 -.675E-13   0.132E+01 0.132E+01 -.367E-18   0.147E-03 0.147E-03 -.502E-11
   -.783E-07 -.264E+02 0.264E+02   -.149E-12 0.251E+02 -.251E+02   0.156E-18 0.132E+01 -.132E+01   -.157E-11 0.147E-03 -.147E-03
   0.287E-11 0.330E-11 0.176E-10   -.928E-13 0.384E-13 0.160E-13   0.117E-25 -.681E-26 0.118E-25   0.344E-11 -.157E-12 -.313E-11
   0.264E+02 -.511E-07 0.264E+02   -.251E+02 -.817E-13 -.251E+02   -.132E+01 0.122E-18 -.132E+01   -.147E-03 0.169E-11 -.147E-03
   0.264E+02 0.264E+02 -.119E-04   -.251E+02 -.251E+02 -.135E-12   -.132E+01 -.132E+01 -.366E-18   -.147E-03 -.147E-03 -.241E-11
   -.138E+02 -.346E+02 -.346E+02   0.112E+02 0.348E+02 0.348E+02   0.260E+01 -.160E+00 -.160E+00   -.379E-02 0.164E-02 0.164E-02
   0.811E-11 0.304E-10 0.348E-10   0.229E-12 -.190E-12 -.142E-12   -.423E-26 0.132E-25 0.192E-26   0.674E-12 0.136E-11 -.265E-11
   -.211E+03 -.157E+03 0.211E+03   0.213E+03 0.157E+03 -.213E+03   -.208E+01 -.723E+00 0.208E+01   0.321E-03 0.103E-03 -.321E-03
   0.194E+03 -.194E+03 0.198E+03   -.194E+03 0.194E+03 -.197E+03   0.306E-01 -.306E-01 -.152E+00   0.907E-03 -.907E-03 -.116E-02
   0.218E+03 -.218E+03 -.218E+03   -.221E+03 0.221E+03 0.221E+03   0.332E+01 -.332E+01 -.332E+01   0.292E-03 -.292E-03 -.292E-03
   -.198E+03 -.194E+03 -.194E+03   0.197E+03 0.194E+03 0.194E+03   0.152E+00 -.306E-01 -.306E-01   0.116E-02 -.907E-03 -.907E-03
   -.211E+03 0.211E+03 -.157E+03   0.213E+03 -.213E+03 0.157E+03   -.208E+01 0.208E+01 -.723E+00   0.321E-03 -.321E-03 0.103E-03
   0.194E+03 0.198E+03 -.194E+03   -.194E+03 -.197E+03 0.194E+03   0.306E-01 -.152E+00 -.306E-01   0.907E-03 -.116E-02 -.907E-03
   0.157E+03 0.211E+03 0.211E+03   -.157E+03 -.213E+03 -.213E+03   0.723E+00 0.208E+01 0.208E+01   -.103E-03 -.321E-03 -.321E-03
   -.218E+03 0.218E+03 0.218E+03   0.221E+03 -.221E+03 -.221E+03   -.332E+01 0.332E+01 0.332E+01   -.292E-03 0.292E-03 0.292E-03
   -.183E+03 -.180E+03 0.193E+03   0.183E+03 0.179E+03 -.192E+03   -.667E-01 0.314E+00 -.328E+00   -.488E-03 -.383E-03 0.156E-03
   -.180E+03 -.193E+03 -.183E+03   0.179E+03 0.192E+03 0.183E+03   0.314E+00 0.328E+00 -.667E-01   -.383E-03 -.156E-03 -.488E-03
   -.183E+03 0.193E+03 -.180E+03   0.183E+03 -.192E+03 0.179E+03   -.667E-01 -.328E+00 0.314E+00   -.488E-03 0.156E-03 -.383E-03
   -.187E+03 0.187E+03 0.187E+03   0.187E+03 -.187E+03 -.187E+03   -.190E+00 -.692E+00 0.190E+00   -.935E-03 -.177E-02 0.935E-03
   0.198E+03 0.194E+03 0.194E+03   -.197E+03 -.194E+03 -.194E+03   -.152E+00 0.306E-01 0.306E-01   -.116E-02 0.907E-03 0.907E-03
   0.211E+03 0.157E+03 -.211E+03   -.213E+03 -.157E+03 0.213E+03   0.208E+01 0.723E+00 -.208E+01   -.321E-03 -.103E-03 0.321E-03
   0.187E+03 -.187E+03 -.187E+03   -.187E+03 0.187E+03 0.187E+03   -.692E+00 -.190E+00 -.190E+00   -.177E-02 -.935E-03 -.935E-03
   0.183E+03 -.193E+03 0.180E+03   -.183E+03 0.192E+03 -.179E+03   0.667E-01 0.328E+00 -.314E+00   0.488E-03 -.156E-03 0.383E-03
   -.194E+03 -.198E+03 0.194E+03   0.194E+03 0.197E+03 -.194E+03   -.306E-01 0.152E+00 0.306E-01   -.907E-03 0.116E-02 0.907E-03
   -.187E+03 0.187E+03 0.187E+03   0.187E+03 -.187E+03 -.187E+03   -.190E+00 0.190E+00 -.692E+00   -.935E-03 0.935E-03 -.177E-02
   0.180E+03 0.183E+03 0.193E+03   -.179E+03 -.183E+03 -.192E+03   -.314E+00 0.667E-01 -.328E+00   0.383E-03 0.488E-03 0.156E-03
   0.211E+03 -.211E+03 0.157E+03   -.213E+03 0.213E+03 -.157E+03   0.208E+01 -.208E+01 0.723E+00   -.321E-03 0.321E-03 -.103E-03
   0.187E+03 -.187E+03 -.187E+03   -.187E+03 0.187E+03 0.187E+03   0.190E+00 0.692E+00 -.190E+00   0.935E-03 0.177E-02 -.935E-03
   0.183E+03 0.180E+03 -.193E+03   -.183E+03 -.179E+03 0.192E+03   0.667E-01 -.314E+00 0.328E+00   0.488E-03 0.383E-03 -.156E-03
   -.193E+03 0.183E+03 -.180E+03   0.192E+03 -.183E+03 0.179E+03   0.328E+00 0.667E-01 0.314E+00   -.156E-03 0.488E-03 -.383E-03
   -.180E+03 -.183E+03 -.193E+03   0.179E+03 0.183E+03 0.192E+03   0.314E+00 -.667E-01 0.328E+00   -.383E-03 -.488E-03 -.156E-03
   -.193E+03 -.180E+03 0.183E+03   0.192E+03 0.179E+03 -.183E+03   0.328E+00 0.314E+00 0.667E-01   -.156E-03 -.383E-03 0.488E-03
   0.187E+03 -.187E+03 -.187E+03   -.187E+03 0.187E+03 0.187E+03   0.190E+00 -.190E+00 0.692E+00   0.935E-03 -.935E-03 0.177E-02
   -.194E+03 0.194E+03 -.198E+03   0.194E+03 -.194E+03 0.197E+03   -.306E-01 0.306E-01 0.152E+00   -.907E-03 0.907E-03 0.116E-02
   0.180E+03 0.193E+03 0.183E+03   -.179E+03 -.192E+03 -.183E+03   -.314E+00 -.328E+00 0.667E-01   0.383E-03 0.156E-03 0.488E-03
   -.157E+03 -.211E+03 -.211E+03   0.157E+03 0.213E+03 0.213E+03   -.723E+00 -.208E+01 -.208E+01   0.103E-03 0.321E-03 0.321E-03
   -.187E+03 0.187E+03 0.187E+03   0.187E+03 -.187E+03 -.187E+03   0.692E+00 0.190E+00 0.190E+00   0.177E-02 0.935E-03 0.935E-03
   0.193E+03 0.180E+03 -.183E+03   -.192E+03 -.179E+03 0.183E+03   -.328E+00 -.314E+00 -.667E-01   0.156E-03 0.383E-03 -.488E-03
   0.193E+03 -.183E+03 0.180E+03   -.192E+03 0.183E+03 -.179E+03   -.328E+00 -.667E-01 -.314E+00   0.156E-03 -.488E-03 0.383E-03
 -----------------------------------------------------------------------------------------------
   0.241E-10 -.129E-10 0.212E-09   0.000E+00 0.114E-12 0.284E-13   0.000E+00 0.180E-15 0.555E-15   0.479E-11 0.126E-10 0.121E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01427      0.00664      0.00664         0.021953      0.023854      0.023854
      2.38641      7.19540      7.19540        -0.021953     -0.023854     -0.023854
      4.79472      0.00664      4.78710        -0.023854      0.023854     -0.021953
      4.79472      4.78710      0.00664        -0.023854     -0.021953      0.023854
      7.20868      2.41495      7.19540         0.023854      0.021953     -0.023854
      7.20868      7.19540      2.41495         0.023854     -0.023854      0.021953
      1.20034      3.60102      3.60102        -0.000000     -0.000000      0.000000
      1.20034      1.19147      6.01057        -0.000000     -0.010032      0.010032
      8.38240      8.38422      6.02168        -0.000550     -0.011024      0.000550
      3.62100      1.18036      8.42055         0.000550     -0.000550      0.011024
      6.00170      8.40238      8.40238        -0.000000     -0.000000      0.000000
      1.20034      3.60102      8.40238        -0.000000     -0.000000      0.000000
      8.38240      6.02168      8.38422        -0.000550      0.000550     -0.011024
      3.60989      3.60102      6.01057         0.010032     -0.000000      0.010032
      6.01986      6.02168      6.02168         0.011024      0.000550      0.000550
      3.62100      8.42055      1.18036         0.000550      0.011024     -0.000550
      3.60989      6.01057      3.60102         0.010032      0.010032      0.000000
      1.20034      6.01057      1.19147        -0.000000      0.010032     -0.010032
      1.20034      8.40238      3.60102        -0.000000     -0.000000      0.000000
      8.39351      3.60102      1.19147        -0.010032     -0.000000     -0.010032
      8.39351      1.19147      3.60102        -0.010032     -0.010032      0.000000
      5.98354      1.18036      1.18036        -0.011024     -0.000550     -0.000550
      6.00170      3.60102      3.60102        -0.000000     -0.000000      0.000000
      1.03468      1.18307      3.76668        -0.003003     -0.022526      0.003003
      6.12835      8.27574      6.13584        -0.001448      0.001448      0.017141
      3.75067      1.05069      1.05069         0.045446     -0.045446     -0.045446
      8.26825      8.27574      8.27574        -0.017141      0.001448      0.001448
      1.03468      3.76668      1.18307        -0.003003      0.003003     -0.022526
      6.12835      6.13584      8.27574        -0.001448      0.017141      0.001448
      3.61829      3.76668      3.76668         0.022526      0.003003      0.003003
      8.25273      6.15135      6.15135        -0.045446      0.045446      0.045446
      1.06123      5.86228      8.52239        -0.025120      0.005699      0.003515
      3.46159      8.28238      3.46191         0.005699     -0.003515     -0.025120
      1.06123      8.52239      5.86228        -0.025120      0.003515      0.005699
      3.47114      6.12729      1.33022         0.005199     -0.009247     -0.005199
      3.73516      8.52903      8.52903         0.017141     -0.001448     -0.001448
      1.36600      6.01897      3.43536         0.003003      0.022526     -0.003003
      3.72661      5.87182      5.87182        -0.009247      0.005199      0.005199
      1.33945      8.28238      1.33977         0.025120     -0.003515     -0.005699
      5.87505      1.06621      8.52903         0.001448     -0.017141     -0.001448
      3.47114      1.33022      6.12729         0.005199     -0.005199     -0.009247
      8.54181      3.74013      8.52239        -0.005699      0.025120      0.003515
      1.36600      3.43536      6.01897         0.003003     -0.003003      0.022526
      8.53226      1.07475      5.87182        -0.005199      0.009247      0.005199
      1.33945      1.33977      8.28238         0.025120     -0.005699     -0.003515
      5.88170      3.74013      5.86228        -0.003515      0.025120      0.005699
      3.46159      3.46191      8.28238         0.005699     -0.025120     -0.003515
      5.88170      5.86228      3.74013        -0.003515      0.005699      0.025120
      8.53226      5.87182      1.07475        -0.005199      0.005199      0.009247
      5.87505      8.52903      1.06621         0.001448     -0.001448     -0.017141
      8.54181      8.52239      3.74013        -0.005699      0.003515      0.025120
      8.38512      3.43536      3.43536        -0.022526     -0.003003     -0.003003
      8.27680      1.33022      1.33022         0.009247     -0.005199     -0.005199
      6.12171      1.33977      3.46191         0.003515     -0.005699     -0.025120
      6.12171      3.46191      1.33977         0.003515     -0.025120     -0.005699
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.98480226 eV

  energy  without entropy=     -299.98480226  energy(sigma->0) =     -299.98480226
 
 d Force = 0.2637670E-03[ 0.959E-06, 0.527E-03]  d Energy = 0.8295038E-04 0.181E-03
 d Force =-0.8902544E+00[-0.896E+00,-0.884E+00]  d Ewald  =-0.8902676E+00 0.133E-04


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


    POTLOK:  cpu time    0.1017: real time    0.1023


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




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


    WAVPRE:  cpu time    0.0201: real time    0.0219
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.9073: real time    0.9135
     LOOP+:  cpu time  106.6697: real time  107.3743


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


    POTLOK:  cpu time    0.1014: real time    0.1063
    SETDIJ:  cpu time    0.0127: real time    0.0128
     EDDAV:  cpu time   11.3235: real time   11.3934
 BZINTS: Fermi energy:  6.931844;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.328135
       DOS:  cpu time    0.0055: real time    0.0055
    CHARGE:  cpu time    0.5073: real time    0.5103
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   11.9527: real time   12.0306

 eigenvalue-minimisations  :  7296
 total energy-change (2. order) : 0.2400380E-02  (-0.2007076E-01)
 number of electron     452.9999776 magnetization       3.0704738
 augmentation part      132.0167577 magnetization       2.0399802

 Broyden mixing:
  rms(total) = 0.25308E-01    rms(broyden)= 0.25208E-01
  rms(prec ) = 0.26689E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29669.91941193
  -Hartree energ DENC   =    -22763.10990048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.56491658
  PAW double counting   =     63215.77794015   -66060.03006164
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.27186242
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98239768 eV

  energy without entropy =     -299.98239768  energy(sigma->0) =     -299.98239768


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




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0915: real time    0.0964
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time    9.7428: real time    9.8055
 BZINTS: Fermi energy:  6.934180;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.328333
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5343: real time    0.5381
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   10.3889: real time   10.4605

 eigenvalue-minimisations  :  6096
 total energy-change (2. order) :-0.5955855E-02  (-0.5728318E-02)
 number of electron     452.9999776 magnetization       3.0698489
 augmentation part      131.9857505 magnetization       2.0368406

 Broyden mixing:
  rms(total) = 0.18218E-01    rms(broyden)= 0.18209E-01
  rms(prec ) = 0.23948E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6353
  0.6353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29669.91941193
  -Hartree energ DENC   =    -22763.81519538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.58249885
  PAW double counting   =     63224.63040800   -66069.03792035
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.43471478
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98835354 eV

  energy without entropy =     -299.98835354  energy(sigma->0) =     -299.98835354


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




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


    POTLOK:  cpu time    0.1084: real time    0.1093
    SETDIJ:  cpu time    0.0135: real time    0.0136
     EDDAV:  cpu time   10.5247: real time   10.5894
 BZINTS: Fermi energy:  6.931679;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329686
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5080: real time    0.5112
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   11.1615: real time   11.2305

 eigenvalue-minimisations  :  6624
 total energy-change (2. order) :-0.1385481E-02  (-0.5720622E-03)
 number of electron     452.9999776 magnetization       3.0673305
 augmentation part      132.0233988 magnetization       2.0477417

 Broyden mixing:
  rms(total) = 0.34565E-01    rms(broyden)= 0.34547E-01
  rms(prec ) = 0.49897E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4698
  0.7783  0.1612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29669.91941193
  -Hartree energ DENC   =    -22762.88504839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.55229036
  PAW double counting   =     63224.95192584   -66069.16589824
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.52957873
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98973902 eV

  energy without entropy =     -299.98973902  energy(sigma->0) =     -299.98973902


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.0972
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.6218: real time   10.6904
 BZINTS: Fermi energy:  6.931088;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.328220
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5106: real time    0.5140
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   11.2458: real time   11.3219

 eigenvalue-minimisations  :  6720
 total energy-change (2. order) : 0.1650409E-02  (-0.2762282E-03)
 number of electron     452.9999776 magnetization       3.0665834
 augmentation part      132.0223804 magnetization       2.0353852

 Broyden mixing:
  rms(total) = 0.99585E-02    rms(broyden)= 0.99347E-02
  rms(prec ) = 0.12679E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4698
  0.6267  0.6267  0.1560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29669.91941193
  -Hartree energ DENC   =    -22762.93112069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.55124078
  PAW double counting   =     63225.80799312   -66070.01932850
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.48344344
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98808861 eV

  energy without entropy =     -299.98808861  energy(sigma->0) =     -299.98808861


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




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


    POTLOK:  cpu time    0.0935: real time    0.0965
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.5219: real time   10.5876
 BZINTS: Fermi energy:  6.933329;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329127
       DOS:  cpu time    0.0042: real time    0.0042
    CHARGE:  cpu time    0.5090: real time    0.5123
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   11.1442: real time   11.2163

 eigenvalue-minimisations  :  6624
 total energy-change (2. order) :-0.8556658E-03  (-0.3733143E-04)
 number of electron     452.9999776 magnetization       3.0641070
 augmentation part      132.0034605 magnetization       2.0363090

 Broyden mixing:
  rms(total) = 0.92565E-02    rms(broyden)= 0.92535E-02
  rms(prec ) = 0.11588E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6179
  1.0419  1.0419  0.2380  0.1498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29669.91941193
  -Hartree energ DENC   =    -22763.45123198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.56488167
  PAW double counting   =     63226.98851553   -66071.28892853
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.88875108
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98894427 eV

  energy without entropy =     -299.98894427  energy(sigma->0) =     -299.98894427


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0904: real time    0.0965
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    9.9522: real time   10.0168
 BZINTS: Fermi energy:  6.933681;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.328804
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5078: real time    0.5111
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   10.5705: real time   10.6445

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) : 0.4759280E-03  (-0.2671873E-04)
 number of electron     452.9999776 magnetization       3.0609950
 augmentation part      131.9934259 magnetization       2.0324755

 Broyden mixing:
  rms(total) = 0.75857E-02    rms(broyden)= 0.75830E-02
  rms(prec ) = 0.99611E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6893
  1.3690  1.3690  0.3492  0.1490  0.2104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29669.91941193
  -Hartree energ DENC   =    -22763.70444485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.57003589
  PAW double counting   =     63228.11970035   -66072.46324473
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.59708514
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98846834 eV

  energy without entropy =     -299.98846834  energy(sigma->0) =     -299.98846834


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0919: real time    0.0971
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    9.9508: real time   10.0145
 BZINTS: Fermi energy:  6.932575;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.328842
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    0.5076: real time    0.5107
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   10.5709: real time   10.6429

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) :-0.1969989E-03  (-0.1107363E-04)
 number of electron     452.9999776 magnetization       3.0580460
 augmentation part      132.0086110 magnetization       2.0295519

 Broyden mixing:
  rms(total) = 0.25672E-02    rms(broyden)= 0.25645E-02
  rms(prec ) = 0.30521E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7825
  2.0943  1.1626  0.7653  0.3195  0.1488  0.2043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29669.91941193
  -Hartree energ DENC   =    -22763.29621455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.55666171
  PAW double counting   =     63228.19441909   -66072.46319536
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.06690636
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98866534 eV

  energy without entropy =     -299.98866534  energy(sigma->0) =     -299.98866534


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0928: real time    0.0946
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    9.7937: real time    9.8563
 BZINTS: Fermi energy:  6.932749;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329489
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5144: real time    0.5179
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   10.4216: real time   10.4895

 eigenvalue-minimisations  :  6048
 total energy-change (2. order) :-0.3034543E-03  (-0.6491642E-05)
 number of electron     452.9999776 magnetization       3.0570998
 augmentation part      132.0096549 magnetization       2.0297192

 Broyden mixing:
  rms(total) = 0.40839E-02    rms(broyden)= 0.40821E-02
  rms(prec ) = 0.58102E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7388
  2.3205  1.0063  0.9544  0.3198  0.1489  0.2209  0.2008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29669.91941193
  -Hartree energ DENC   =    -22763.29945620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.55584192
  PAW double counting   =     63228.03372582   -66072.29713050
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.06851996
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98896880 eV

  energy without entropy =     -299.98896880  energy(sigma->0) =     -299.98896880


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0966
    SETDIJ:  cpu time    0.0131: real time    0.0132
     EDDAV:  cpu time    8.8098: real time    8.8709
 BZINTS: Fermi energy:  6.932653;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329015
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5095: real time    0.5125
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    9.4361: real time    9.5012

 eigenvalue-minimisations  :  5328
 total energy-change (2. order) : 0.2011212E-03  (-0.4290373E-05)
 number of electron     452.9999776 magnetization       3.0559291
 augmentation part      132.0088970 magnetization       2.0284300

 Broyden mixing:
  rms(total) = 0.83029E-03    rms(broyden)= 0.82554E-03
  rms(prec ) = 0.10252E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7592
  2.5104  0.9920  0.9920  0.7279  0.3267  0.2042  0.1489  0.1713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29669.91941193
  -Hartree energ DENC   =    -22763.31737346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.55615008
  PAW double counting   =     63228.04773734   -66072.31303369
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.04881809
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98876768 eV

  energy without entropy =     -299.98876768  energy(sigma->0) =     -299.98876768


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




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


    POTLOK:  cpu time    0.0959: real time    0.0970
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    6.2014: real time    6.2434
 BZINTS: Fermi energy:  6.932717;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329097
       DOS:  cpu time    0.0051: real time    0.0051
    CHARGE:  cpu time    0.5079: real time    0.5114
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    6.8263: real time    6.8729

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.4427179E-04  (-0.2021827E-06)
 number of electron     452.9999776 magnetization       3.0548295
 augmentation part      132.0083460 magnetization       2.0274529

 Broyden mixing:
  rms(total) = 0.51620E-03    rms(broyden)= 0.51612E-03
  rms(prec ) = 0.56509E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8385
  2.5650  1.2852  1.2852  0.8983  0.6649  0.3258  0.2042  0.1489  0.1686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29669.91941193
  -Hartree energ DENC   =    -22763.32927278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.55631435
  PAW double counting   =     63228.30423418   -66072.57065178
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.03600605
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98881195 eV

  energy without entropy =     -299.98881195  energy(sigma->0) =     -299.98881195


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.0968
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    6.2030: real time    6.2422
 BZINTS: Fermi energy:  6.932721;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329102
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    0.5087: real time    0.5119
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    6.8270: real time    6.8721

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.1008397E-04  (-0.5579913E-07)
 number of electron     452.9999776 magnetization       3.0539056
 augmentation part      132.0081764 magnetization       2.0266526

 Broyden mixing:
  rms(total) = 0.27756E-03    rms(broyden)= 0.27748E-03
  rms(prec ) = 0.29723E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9177
  2.6672  1.6188  1.6188  0.8947  0.8947  0.6350  0.3257  0.2042  0.1489  0.1687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29669.91941193
  -Hartree energ DENC   =    -22763.32953423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.55629030
  PAW double counting   =     63228.51179215   -66072.77822142
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.03571896
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98882203 eV

  energy without entropy =     -299.98882203  energy(sigma->0) =     -299.98882203


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.0963
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time    6.2685: real time    6.3076
 BZINTS: Fermi energy:  6.932716;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329124
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    0.5097: real time    0.5127
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    6.8940: real time    6.9382

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.1835960E-04  (-0.2647244E-07)
 number of electron     452.9999776 magnetization       3.0535456
 augmentation part      132.0083316 magnetization       2.0264584

 Broyden mixing:
  rms(total) = 0.11051E-03    rms(broyden)= 0.11037E-03
  rms(prec ) = 0.12588E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9322
  2.7077  1.5696  1.5696  1.0144  1.0144  0.8958  0.6357  0.3257  0.2042  0.1489
  0.1686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29669.91941193
  -Hartree energ DENC   =    -22763.32580339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.55618622
  PAW double counting   =     63228.56270589   -66072.82832990
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.04016934
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98884039 eV

  energy without entropy =     -299.98884039  energy(sigma->0) =     -299.98884039


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.0967
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time    6.2133: real time    6.2521
 BZINTS: Fermi energy:  6.932721;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329124
       DOS:  cpu time    0.0050: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    6.3230: real time    6.3670

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.2487526E-05  (-0.8645846E-08)
 number of electron     452.9999776 magnetization       3.0535456
 augmentation part      132.0083316 magnetization       2.0264584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29669.91941193
  -Hartree energ DENC   =    -22763.32743273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.55627110
  PAW double counting   =     63228.48634593   -66072.75259230
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.03800500
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98884288 eV

  energy without entropy =     -299.98884288  energy(sigma->0) =     -299.98884288


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406  0.9804  0.9698
  (the norm of the test charge is              1.0000)
       1 -74.4678       2 -74.4678       3 -74.4678       4 -74.4678       5 -74.4678
       6 -74.4678       7 -74.1059       8 -66.6273       9 -66.6032      10 -66.6032
      11 -66.6923      12 -66.3718      13 -66.6032      14 -66.6273      15 -66.6032
      16 -66.6032      17 -66.6273      18 -66.6273      19 -66.3718      20 -66.6273
      21 -66.6273      22 -66.6032      23 -66.3718      24 -85.2168      25 -85.6425
      26 -85.1183      27 -85.6425      28 -85.2168      29 -85.6425      30 -85.2168
      31 -85.1183      32 -85.4819      33 -85.4819      34 -85.4819      35 -85.5180
      36 -85.6425      37 -85.2168      38 -85.5180      39 -85.4819      40 -85.6425
      41 -85.5180      42 -85.4819      43 -85.2168      44 -85.5180      45 -85.4819
      46 -85.4819      47 -85.4819      48 -85.4819      49 -85.5180      50 -85.6425
      51 -85.4819      52 -85.2168      53 -85.5180      54 -85.4819      55 -85.4819
 
 
 
 E-fermi :   6.9327     XC(G=0): -10.6600     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.8891      1.00000
      2     -51.8891      1.00000
      3     -51.8408      1.00000
      4     -51.7856      1.00000
      5     -51.7856      1.00000
      6     -51.7856      1.00000
      7     -51.7775      1.00000
      8     -51.7775      1.00000
      9     -51.7775      1.00000
     10     -51.6843      1.00000
     11     -51.6833      1.00000
     12     -51.6833      1.00000
     13     -51.6812      1.00000
     14     -51.6812      1.00000
     15     -51.6801      1.00000
     16     -51.6748      1.00000
     17     -51.6748      1.00000
     18     -51.6748      1.00000
     19     -51.6748      1.00000
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    297      13.3104      0.00000
    298      13.3293      0.00000
    299      13.3446      0.00000
    300      13.4247      0.00000
    301      13.4601      0.00000
    302      13.5461      0.00000
    303      13.6104      0.00000
    304      13.6655      0.00000
    305      13.6737      0.00000
    306      13.7983      0.00000
    307      13.8151      0.00000
    308      13.9236      0.00000
    309      13.9355      0.00000
    310      13.9551      0.00000
    311      14.0299      0.00000
    312      14.0400      0.00000
    313      14.1190      0.00000
    314      14.2306      0.00000
    315      14.2732      0.00000
    316      14.3283      0.00000
    317      14.3847      0.00000
    318      14.3979      0.00000
    319      14.5122      0.00000
    320      14.5533      0.00000
    321      14.7758      0.00000
    322      14.8102      0.00000
    323      14.8999      0.00000
    324      14.9269      0.00000
    325      14.9517      0.00000
    326      14.9764      0.00000
    327      15.0981      0.00000
    328      15.1105      0.00000
    329      15.1391      0.00000
    330      15.2470      0.00000
    331      15.2647      0.00000
    332      15.3052      0.00000
    333      15.3476      0.00000
    334      15.4608      0.00000
    335      15.4655      0.00000
    336      15.4742      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.8891      1.00000
      2     -51.8891      1.00000
      3     -51.8408      1.00000
      4     -51.7856      1.00000
      5     -51.7856      1.00000
      6     -51.7856      1.00000
      7     -51.7775      1.00000
      8     -51.7775      1.00000
      9     -51.7775      1.00000
     10     -51.6842      1.00000
     11     -51.6833      1.00000
     12     -51.6833      1.00000
     13     -51.6813      1.00000
     14     -51.6812      1.00000
     15     -51.6801      1.00000
     16     -51.6749      1.00000
     17     -51.6749      1.00000
     18     -51.6747      1.00000
     19     -51.6747      1.00000
     20     -51.6737      1.00000
     21     -51.6736      1.00000
     22     -51.6733      1.00000
     23     -51.6733      1.00000
     24     -51.6728      1.00000
     25     -51.6727      1.00000
     26     -51.6719      1.00000
     27     -51.6718      1.00000
     28     -51.6716      1.00000
     29     -51.6716      1.00000
     30     -51.6683      1.00000
     31     -51.6683      1.00000
     32     -51.6683      1.00000
     33     -51.6682      1.00000
     34     -51.6605      1.00000
     35     -51.6604      1.00000
     36     -51.6603      1.00000
     37     -51.6601      1.00000
     38     -51.6600      1.00000
     39     -51.6599      1.00000
     40     -51.6330      1.00000
     41     -51.6330      1.00000
     42     -51.6324      1.00000
     43     -51.6324      1.00000
     44     -51.6324      1.00000
     45     -51.6324      1.00000
     46     -51.6188      1.00000
     47     -51.6187      1.00000
     48     -51.6187      1.00000
     49      -8.3963      1.00000
     50      -8.2677      1.00000
     51      -8.2671      1.00000
     52      -8.2663      1.00000
     53      -7.5069      1.00000
     54      -7.5051      1.00000
     55      -7.5039      1.00000
     56      -7.4414      1.00000
     57      -7.1062      1.00000
     58      -7.0869      1.00000
     59      -7.0466      1.00000
     60      -6.9576      1.00000
     61      -6.6552      1.00000
     62      -6.6530      1.00000
     63      -6.6244      1.00000
     64      -6.6166      1.00000
     65      -6.5777      1.00000
     66      -6.5517      1.00000
     67      -6.5003      1.00000
     68      -6.4756      1.00000
     69      -6.4528      1.00000
     70      -6.4136      1.00000
     71      -6.3887      1.00000
     72      -6.3606      1.00000
     73      -6.3400      1.00000
     74      -6.2336      1.00000
     75      -6.2105      1.00000
     76      -6.0486      1.00000
     77      -6.0456      1.00000
     78      -6.0249      1.00000
     79      -5.9115      1.00000
     80      -5.8944      1.00000
     81      -0.8293      1.00000
     82      -0.7136      1.00000
     83      -0.6877      1.00000
     84      -0.4833      1.00000
     85      -0.2906      1.00000
     86      -0.2892      1.00000
     87      -0.2614      1.00000
     88       0.2315      1.00000
     89       0.2892      1.00000
     90       0.3442      1.00000
     91       0.3911      1.00000
     92       0.5379      1.00000
     93       0.5899      1.00000
     94       0.6934      1.00000
     95       0.7065      1.00000
     96       0.7301      1.00000
     97       0.8090      1.00000
     98       0.8407      1.00000
     99       0.9481      1.00000
    100       0.9534      1.00000
    101       1.0521      1.00000
    102       1.1135      1.00000
    103       1.1160      1.00000
    104       1.1766      1.00000
    105       1.2172      1.00000
    106       1.2263      1.00000
    107       1.2310      1.00000
    108       1.2719      1.00000
    109       1.3097      1.00000
    110       1.3600      1.00000
    111       1.5302      1.00000
    112       1.5828      1.00000
    113       1.8587      1.00000
    114       1.8956      1.00000
    115       1.9508      1.00000
    116       1.9604      1.00000
    117       2.0085      1.00000
    118       2.0559      1.00000
    119       2.1331      1.00000
    120       2.1487      1.00000
    121       2.2545      1.00000
    122       2.3201      1.00000
    123       2.3770      1.00000
    124       2.3964      1.00000
    125       2.4546      1.00000
    126       2.5522      1.00000
    127       2.5524      1.00000
    128       2.5902      1.00000
    129       2.6080      1.00000
    130       2.6382      1.00000
    131       2.6563      1.00000
    132       2.6637      1.00000
    133       2.6671      1.00000
    134       2.6719      1.00000
    135       2.6854      1.00000
    136       2.6889      1.00000
    137       2.7144      1.00000
    138       2.7615      1.00000
    139       2.8022      1.00000
    140       2.8154      1.00000
    141       2.8275      1.00000
    142       2.8456      1.00000
    143       2.8497      1.00000
    144       2.9192      1.00000
    145       2.9561      1.00000
    146       2.9649      1.00000
    147       3.0258      1.00000
    148       3.0557      1.00000
    149       3.1080      1.00000
    150       3.1973      1.00000
    151       3.2314      1.00000
    152       3.2518      1.00000
    153       3.2961      1.00000
    154       3.3538      1.00000
    155       3.4243      1.00000
    156       3.4644      1.00000
    157       3.7117      1.00000
    158       3.7670      1.00000
    159       3.8957      1.00000
    160       3.9276      1.00000
    161       3.9636      1.00000
    162       3.9712      1.00000
    163       4.0685      1.00000
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    173       4.8493      1.00000
    174       4.8682      1.00000
    175       4.8745      1.00000
    176       4.9389      1.00000
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    180       5.1987      1.00000
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    182       5.2961      1.00000
    183       5.3040      1.00000
    184       5.3620      1.00000
    185       5.3970      1.00000
    186       5.4087      1.00000
    187       5.4185      1.00000
    188       5.4259      1.00000
    189       5.5029      1.00000
    190       5.5354      1.00000
    191       5.5497      1.00000
    192       5.5497      1.00000
    193       5.5557      1.00000
    194       5.5589      1.00000
    195       5.5591      1.00000
    196       5.5686      1.00000
    197       5.5841      1.00000
    198       5.5943      1.00000
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    200       5.6214      1.00000
    201       5.6280      1.00000
    202       5.6387      1.00000
    203       5.6415      1.00000
    204       5.6638      1.00000
    205       5.6816      1.00000
    206       5.6969      1.00000
    207       5.7059      1.00000
    208       5.7176      1.00000
    209       5.7797      1.00000
    210       5.7871      1.00000
    211       5.8102      1.00000
    212       5.8638      1.00000
    213       5.8709      1.00000
    214       5.8791      1.00000
    215       5.8989      1.00000
    216       5.9076      1.00000
    217       5.9186      1.00000
    218       5.9379      1.00000
    219       5.9686      1.00000
    220       6.0178      1.00000
    221       6.1667      1.00000
    222       6.1857      1.00000
    223       6.2669      1.00000
    224       6.2923      1.00000
    225       6.7317      1.00000
    226       6.8816      1.00000
    227       6.9660      0.62271
    228       7.0583      0.21298
    229       7.0733      0.03102
    230       7.1862     -0.01441
    231       7.2015     -0.02465
    232       7.2695     -0.01642
    233       7.3026     -0.01421
    234       7.3579      0.00000
    235       7.3775      0.00000
    236       7.4342      0.00000
    237       7.4858      0.00000
    238       7.5073      0.00000
    239       7.5112      0.00000
    240       7.5745      0.00000
    241       7.5760      0.00000
    242       7.6320      0.00000
    243       7.6600      0.00000
    244       7.6692      0.00000
    245       7.7014      0.00000
    246       7.7120      0.00000
    247       7.7292      0.00000
    248       7.7807      0.00000
    249       7.8409      0.00000
    250       7.8432      0.00000
    251       7.8755      0.00000
    252       7.9020      0.00000
    253       7.9971      0.00000
    254       8.1027      0.00000
    255       8.1624      0.00000
    256       8.2170      0.00000
    257       9.8620      0.00000
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    259      10.0307      0.00000
    260      10.0357      0.00000
    261      10.3076      0.00000
    262      10.3725      0.00000
    263      10.4391      0.00000
    264      10.5216      0.00000
    265      10.6522      0.00000
    266      10.6848      0.00000
    267      10.6929      0.00000
    268      10.8374      0.00000
    269      10.9225      0.00000
    270      10.9231      0.00000
    271      11.0798      0.00000
    272      11.1266      0.00000
    273      11.3501      0.00000
    274      11.6949      0.00000
    275      11.7110      0.00000
    276      11.9114      0.00000
    277      11.9114      0.00000
    278      11.9788      0.00000
    279      12.1764      0.00000
    280      12.1851      0.00000
    281      12.2402      0.00000
    282      12.4852      0.00000
    283      12.5439      0.00000
    284      12.5632      0.00000
    285      12.6328      0.00000
    286      12.7551      0.00000
    287      12.8172      0.00000
    288      12.8227      0.00000
    289      12.9141      0.00000
    290      12.9180      0.00000
    291      13.0251      0.00000
    292      13.0568      0.00000
    293      13.1667      0.00000
    294      13.3093      0.00000
    295      13.3159      0.00000
    296      13.3363      0.00000
    297      13.3599      0.00000
    298      13.3695      0.00000
    299      13.3931      0.00000
    300      13.4429      0.00000
    301      13.4686      0.00000
    302      13.4686      0.00000
    303      13.5002      0.00000
    304      13.5143      0.00000
    305      13.6658      0.00000
    306      13.7338      0.00000
    307      13.7395      0.00000
    308      13.7667      0.00000
    309      13.7806      0.00000
    310      13.9588      0.00000
    311      13.9622      0.00000
    312      14.1214      0.00000
    313      14.2165      0.00000
    314      14.2999      0.00000
    315      14.3458      0.00000
    316      14.5658      0.00000
    317      14.5757      0.00000
    318      14.6413      0.00000
    319      14.7059      0.00000
    320      14.7860      0.00000
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    322      14.9596      0.00000
    323      15.0983      0.00000
    324      15.1232      0.00000
    325      15.1300      0.00000
    326      15.1642      0.00000
    327      15.2873      0.00000
    328      15.3308      0.00000
    329      15.3779      0.00000
    330      15.4110      0.00000
    331      15.4195      0.00000
    332      15.5488      0.00000
    333      15.5600      0.00000
    334      15.6374      0.00000
    335      15.6502      0.00000
    336      15.7554      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.8891      1.00000
      2     -51.8891      1.00000
      3     -51.8408      1.00000
      4     -51.7856      1.00000
      5     -51.7856      1.00000
      6     -51.7856      1.00000
      7     -51.7775      1.00000
      8     -51.7775      1.00000
      9     -51.7775      1.00000
     10     -51.6843      1.00000
     11     -51.6833      1.00000
     12     -51.6833      1.00000
     13     -51.6812      1.00000
     14     -51.6812      1.00000
     15     -51.6801      1.00000
     16     -51.6748      1.00000
     17     -51.6748      1.00000
     18     -51.6748      1.00000
     19     -51.6748      1.00000
     20     -51.6741      1.00000
     21     -51.6734      1.00000
     22     -51.6730      1.00000
     23     -51.6730      1.00000
     24     -51.6729      1.00000
     25     -51.6723      1.00000
     26     -51.6722      1.00000
     27     -51.6722      1.00000
     28     -51.6719      1.00000
     29     -51.6714      1.00000
     30     -51.6683      1.00000
     31     -51.6683      1.00000
     32     -51.6682      1.00000
     33     -51.6682      1.00000
     34     -51.6605      1.00000
     35     -51.6604      1.00000
     36     -51.6604      1.00000
     37     -51.6600      1.00000
     38     -51.6600      1.00000
     39     -51.6599      1.00000
     40     -51.6330      1.00000
     41     -51.6330      1.00000
     42     -51.6324      1.00000
     43     -51.6324      1.00000
     44     -51.6324      1.00000
     45     -51.6324      1.00000
     46     -51.6188      1.00000
     47     -51.6187      1.00000
     48     -51.6187      1.00000
     49      -8.2991      1.00000
     50      -8.2845      1.00000
     51      -8.1813      1.00000
     52      -8.1813      1.00000
     53      -7.7744      1.00000
     54      -7.7744      1.00000
     55      -7.6829      1.00000
     56      -7.6125      1.00000
     57      -6.8345      1.00000
     58      -6.7842      1.00000
     59      -6.7809      1.00000
     60      -6.7809      1.00000
     61      -6.6426      1.00000
     62      -6.6426      1.00000
     63      -6.5814      1.00000
     64      -6.5814      1.00000
     65      -6.5661      1.00000
     66      -6.5661      1.00000
     67      -6.5093      1.00000
     68      -6.4767      1.00000
     69      -6.4650      1.00000
     70      -6.4650      1.00000
     71      -6.4170      1.00000
     72      -6.4170      1.00000
     73      -6.3786      1.00000
     74      -6.3073      1.00000
     75      -6.3073      1.00000
     76      -6.0730      1.00000
     77      -6.0485      1.00000
     78      -6.0485      1.00000
     79      -5.9468      1.00000
     80      -5.9224      1.00000
     81      -0.7681      1.00000
     82      -0.6228      1.00000
     83      -0.6228      1.00000
     84      -0.5192      1.00000
     85      -0.3868      1.00000
     86      -0.3868      1.00000
     87      -0.0733      1.00000
     88       0.2159      1.00000
     89       0.3611      1.00000
     90       0.3611      1.00000
     91       0.4870      1.00000
     92       0.4870      1.00000
     93       0.5067      1.00000
     94       0.5155      1.00000
     95       0.5199      1.00000
     96       0.5199      1.00000
     97       0.8241      1.00000
     98       0.9418      1.00000
     99       0.9418      1.00000
    100       0.9957      1.00000
    101       1.0605      1.00000
    102       1.0605      1.00000
    103       1.0934      1.00000
    104       1.0934      1.00000
    105       1.1502      1.00000
    106       1.1502      1.00000
    107       1.3608      1.00000
    108       1.4569      1.00000
    109       1.7209      1.00000
    110       1.7209      1.00000
    111       1.7645      1.00000
    112       1.7645      1.00000
    113       1.7926      1.00000
    114       1.7947      1.00000
    115       1.9133      1.00000
    116       1.9942      1.00000
    117       1.9942      1.00000
    118       2.0038      1.00000
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    120       2.0055      1.00000
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    124       2.3502      1.00000
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    126       2.4705      1.00000
    127       2.4705      1.00000
    128       2.4708      1.00000
    129       2.4908      1.00000
    130       2.5252      1.00000
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    132       2.5336      1.00000
    133       2.5336      1.00000
    134       2.5895      1.00000
    135       2.5895      1.00000
    136       2.5997      1.00000
    137       2.6079      1.00000
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    143       2.8409      1.00000
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    145       2.9312      1.00000
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    147       3.0067      1.00000
    148       3.0548      1.00000
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    150       3.1113      1.00000
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    155       3.4028      1.00000
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    160       3.7984      1.00000
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    162       4.0199      1.00000
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    170       4.8711      1.00000
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    173       4.9492      1.00000
    174       4.9492      1.00000
    175       4.9776      1.00000
    176       4.9776      1.00000
    177       5.0704      1.00000
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    185       5.2589      1.00000
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    188       5.3766      1.00000
    189       5.4431      1.00000
    190       5.4607      1.00000
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    192       5.5171      1.00000
    193       5.5258      1.00000
    194       5.5258      1.00000
    195       5.5608      1.00000
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    197       5.5751      1.00000
    198       5.5816      1.00000
    199       5.5887      1.00000
    200       5.5887      1.00000
    201       5.6167      1.00000
    202       5.6167      1.00000
    203       5.6478      1.00000
    204       5.6567      1.00000
    205       5.7270      1.00000
    206       5.7270      1.00000
    207       5.7590      1.00000
    208       5.7710      1.00000
    209       5.7710      1.00000
    210       5.8382      1.00000
    211       5.8451      1.00000
    212       5.8451      1.00000
    213       5.8985      1.00000
    214       5.8985      1.00000
    215       5.9048      1.00000
    216       5.9048      1.00000
    217       5.9193      1.00000
    218       5.9193      1.00000
    219       5.9221      1.00000
    220       5.9338      1.00000
    221       5.9547      1.00000
    222       6.0267      1.00000
    223       6.0267      1.00000
    224       6.0739      1.00000
    225       6.7296      1.00000
    226       6.7296      1.00000
    227       6.9972      0.41601
    228       6.9972      0.33225
    229       7.0283      0.10138
    230       7.1743     -0.00213
    231       7.2215     -0.03027
    232       7.3693     -0.03244
    233       7.3693     -0.02410
    234       7.3863      0.00000
    235       7.3863      0.00000
    236       7.4186      0.00000
    237       7.4186      0.00000
    238       7.5234      0.00000
    239       7.5475      0.00000
    240       7.5637      0.00000
    241       7.5637      0.00000
    242       7.7106      0.00000
    243       7.7106      0.00000
    244       7.7240      0.00000
    245       7.8127      0.00000
    246       7.8127      0.00000
    247       7.8184      0.00000
    248       8.0062      0.00000
    249       8.0599      0.00000
    250       8.0599      0.00000
    251       8.0973      0.00000
    252       8.1185      0.00000
    253       8.2299      0.00000
    254       8.2299      0.00000
    255       8.2800      0.00000
    256       8.2800      0.00000
    257       9.1882      0.00000
    258       9.5989      0.00000
    259       9.5989      0.00000
    260       9.9221      0.00000
    261      10.0258      0.00000
    262      10.1827      0.00000
    263      10.1827      0.00000
    264      10.2631      0.00000
    265      10.2780      0.00000
    266      10.2780      0.00000
    267      10.4458      0.00000
    268      10.8415      0.00000
    269      10.8415      0.00000
    270      10.9135      0.00000
    271      10.9135      0.00000
    272      11.1382      0.00000
    273      11.2746      0.00000
    274      11.2746      0.00000
    275      11.6281      0.00000
    276      11.6281      0.00000
    277      11.6635      0.00000
    278      11.7400      0.00000
    279      11.8233      0.00000
    280      11.9544      0.00000
    281      12.0707      0.00000
    282      12.0707      0.00000
    283      12.1071      0.00000
    284      12.1071      0.00000
    285      12.3732      0.00000
    286      12.4127      0.00000
    287      12.6423      0.00000
    288      12.6423      0.00000
    289      12.7954      0.00000
    290      12.7954      0.00000
    291      13.3518      0.00000
    292      13.3600      0.00000
    293      13.3600      0.00000
    294      13.3946      0.00000
    295      13.3946      0.00000
    296      13.4365      0.00000
    297      13.5278      0.00000
    298      13.5464      0.00000
    299      13.6000      0.00000
    300      13.7135      0.00000
    301      13.7135      0.00000
    302      13.7149      0.00000
    303      13.7149      0.00000
    304      13.8249      0.00000
    305      13.8249      0.00000
    306      13.9996      0.00000
    307      14.1213      0.00000
    308      14.5416      0.00000
    309      14.5416      0.00000
    310      14.6227      0.00000
    311      14.6545      0.00000
    312      14.6545      0.00000
    313      14.6557      0.00000
    314      14.6557      0.00000
    315      14.6942      0.00000
    316      14.6942      0.00000
    317      14.8448      0.00000
    318      14.8454      0.00000
    319      14.9559      0.00000
    320      14.9559      0.00000
    321      14.9822      0.00000
    322      15.1200      0.00000
    323      15.1872      0.00000
    324      15.1872      0.00000
    325      15.2927      0.00000
    326      15.2927      0.00000
    327      15.2960      0.00000
    328      15.5004      0.00000
    329      15.6116      0.00000
    330      15.6181      0.00000
    331      15.6181      0.00000
    332      15.6509      0.00000
    333      15.6509      0.00000
    334      15.9356      0.00000
    335      15.9619      0.00000
    336      15.9619      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6596      1.00000
      2     -51.6587      1.00000
      3     -51.6587      1.00000
      4     -51.6567      1.00000
      5     -51.6567      1.00000
      6     -51.6557      1.00000
      7     -51.6349      1.00000
      8     -51.6343      1.00000
      9     -51.6343      1.00000
     10     -51.6335      1.00000
     11     -51.6335      1.00000
     12     -51.6331      1.00000
     13     -51.6298      1.00000
     14     -51.6294      1.00000
     15     -51.6290      1.00000
     16     -51.6290      1.00000
     17     -51.6287      1.00000
     18     -51.6285      1.00000
     19     -51.6285      1.00000
     20     -51.6283      1.00000
     21     -51.6254      1.00000
     22     -51.6254      1.00000
     23     -51.6254      1.00000
     24     -51.6254      1.00000
     25     -51.6009      1.00000
     26     -51.6009      1.00000
     27     -51.6009      1.00000
     28     -51.6009      1.00000
     29     -51.5995      1.00000
     30     -51.5995      1.00000
     31     -51.5655      1.00000
     32     -51.5651      1.00000
     33     -51.5649      1.00000
     34     -51.5649      1.00000
     35     -51.5646      1.00000
     36     -51.5646      1.00000
     37     -51.5582      1.00000
     38     -51.5582      1.00000
     39     -51.5501      1.00000
     40     -51.1936      1.00000
     41     -51.1936      1.00000
     42     -51.1936      1.00000
     43     -51.1594      1.00000
     44     -51.1594      1.00000
     45     -51.1594      1.00000
     46     -50.7430      1.00000
     47     -50.7430      1.00000
     48     -50.7430      1.00000
     49      -8.7614      1.00000
     50      -7.9509      1.00000
     51      -7.8806      1.00000
     52      -7.8806      1.00000
     53      -7.8610      1.00000
     54      -7.7858      1.00000
     55      -7.7858      1.00000
     56      -7.1703      1.00000
     57      -6.9010      1.00000
     58      -6.9010      1.00000
     59      -6.8988      1.00000
     60      -6.8988      1.00000
     61      -6.8828      1.00000
     62      -6.7657      1.00000
     63      -6.7657      1.00000
     64      -6.7152      1.00000
     65      -6.7046      1.00000
     66      -6.7046      1.00000
     67      -6.4886      1.00000
     68      -6.4773      1.00000
     69      -6.4773      1.00000
     70      -6.4524      1.00000
     71      -6.3526      1.00000
     72      -6.3526      1.00000
     73      -6.1664      1.00000
     74      -6.1560      1.00000
     75      -6.1312      1.00000
     76      -6.1312      1.00000
     77      -6.0287      1.00000
     78      -5.9033      1.00000
     79      -5.9033      1.00000
     80      -5.7971      1.00000
     81      -1.5565      1.00000
     82      -0.7159      1.00000
     83      -0.4052      1.00000
     84      -0.2273      1.00000
     85      -0.2273      1.00000
     86       0.0907      1.00000
     87       0.0907      1.00000
     88       0.1254      1.00000
     89       0.1576      1.00000
     90       0.1576      1.00000
     91       0.4597      1.00000
     92       0.4597      1.00000
     93       0.4597      1.00000
     94       0.6462      1.00000
     95       0.6462      1.00000
     96       0.9117      1.00000
     97       0.9492      1.00000
     98       0.9492      1.00000
     99       1.0689      1.00000
    100       1.0735      1.00000
    101       1.0735      1.00000
    102       1.1419      1.00000
    103       1.1419      1.00000
    104       1.2188      1.00000
    105       1.2745      1.00000
    106       1.6338      1.00000
    107       1.6338      1.00000
    108       1.7910      1.00000
    109       1.7910      1.00000
    110       1.8803      1.00000
    111       1.9226      1.00000
    112       1.9479      1.00000
    113       1.9479      1.00000
    114       1.9585      1.00000
    115       1.9585      1.00000
    116       1.9938      1.00000
    117       2.0241      1.00000
    118       2.0241      1.00000
    119       2.0437      1.00000
    120       2.0523      1.00000
    121       2.0690      1.00000
    122       2.0690      1.00000
    123       2.1233      1.00000
    124       2.1658      1.00000
    125       2.1658      1.00000
    126       2.2163      1.00000
    127       2.2335      1.00000
    128       2.3449      1.00000
    129       2.3449      1.00000
    130       2.3694      1.00000
    131       2.3694      1.00000
    132       2.4858      1.00000
    133       2.4858      1.00000
    134       2.5997      1.00000
    135       2.5997      1.00000
    136       2.8722      1.00000
    137       2.8722      1.00000
    138       2.8951      1.00000
    139       2.9456      1.00000
    140       2.9719      1.00000
    141       2.9758      1.00000
    142       2.9822      1.00000
    143       2.9822      1.00000
    144       3.0580      1.00000
    145       3.0580      1.00000
    146       3.1272      1.00000
    147       3.1380      1.00000
    148       3.1383      1.00000
    149       3.1383      1.00000
    150       3.2029      1.00000
    151       3.2029      1.00000
    152       3.3331      1.00000
    153       3.3750      1.00000
    154       3.3750      1.00000
    155       3.3926      1.00000
    156       3.5302      1.00000
    157       3.5302      1.00000
    158       3.6448      1.00000
    159       3.7550      1.00000
    160       3.9632      1.00000
    161       3.9632      1.00000
    162       4.1428      1.00000
    163       4.1752      1.00000
    164       4.1752      1.00000
    165       4.1980      1.00000
    166       4.1980      1.00000
    167       4.2345      1.00000
    168       4.4846      1.00000
    169       4.5609      1.00000
    170       4.5609      1.00000
    171       4.6602      1.00000
    172       4.6602      1.00000
    173       4.7574      1.00000
    174       4.8253      1.00000
    175       4.8854      1.00000
    176       4.8854      1.00000
    177       5.1481      1.00000
    178       5.1696      1.00000
    179       5.1696      1.00000
    180       5.1758      1.00000
    181       5.1758      1.00000
    182       5.3354      1.00000
    183       5.3354      1.00000
    184       5.3922      1.00000
    185       5.4388      1.00000
    186       5.5425      1.00000
    187       5.5789      1.00000
    188       5.5789      1.00000
    189       5.6092      1.00000
    190       5.6265      1.00000
    191       5.6265      1.00000
    192       5.6274      1.00000
    193       5.6474      1.00000
    194       5.6474      1.00000
    195       5.6561      1.00000
    196       5.6561      1.00000
    197       5.7106      1.00000
    198       5.7263      1.00000
    199       5.7404      1.00000
    200       5.7404      1.00000
    201       5.7847      1.00000
    202       5.7847      1.00000
    203       5.7863      1.00000
    204       5.7956      1.00000
    205       5.8559      1.00000
    206       5.8559      1.00000
    207       5.9103      1.00000
    208       5.9136      1.00000
    209       5.9136      1.00000
    210       5.9714      1.00000
    211       5.9714      1.00000
    212       5.9735      1.00000
    213       5.9735      1.00000
    214       6.0826      1.00000
    215       6.0948      1.00000
    216       6.1807      1.00000
    217       6.2166      1.00000
    218       6.2166      1.00000
    219       6.2518      1.00000
    220       6.2518      1.00000
    221       6.3992      1.00000
    222       6.4623      1.00000
    223       6.4623      1.00000
    224       6.4761      1.00000
    225       6.5616      1.17874
    226       6.6413      1.08408
    227       6.6413      1.04979
    228       6.6778      0.73509
    229       6.7570      0.22481
    230       6.7570      0.20549
    231       6.8464      0.05209
    232       6.8464      0.03796
    233       6.8695      0.01810
    234       6.9894      0.00000
    235       7.0142      0.00000
    236       7.0142      0.00000
    237       8.0091      0.00000
    238       8.0091      0.00000
    239       8.0523      0.00000
    240       8.0523      0.00000
    241       8.0688      0.00000
    242       8.0851      0.00000
    243       8.1480      0.00000
    244       8.1480      0.00000
    245       8.1625      0.00000
    246       8.2111      0.00000
    247       8.2504      0.00000
    248       8.2504      0.00000
    249       8.2873      0.00000
    250       8.3036      0.00000
    251       8.3036      0.00000
    252       8.4250      0.00000
    253       8.4250      0.00000
    254       8.4640      0.00000
    255       8.4640      0.00000
    256       8.5112      0.00000
    257       8.7724      0.00000
    258       9.0927      0.00000
    259       9.3194      0.00000
    260       9.3194      0.00000
    261       9.8430      0.00000
    262      10.7737      0.00000
    263      10.7737      0.00000
    264      11.0347      0.00000
    265      11.0347      0.00000
    266      11.1896      0.00000
    267      11.2100      0.00000
    268      11.2210      0.00000
    269      11.2210      0.00000
    270      11.5039      0.00000
    271      11.5732      0.00000
    272      11.5732      0.00000
    273      11.6734      0.00000
    274      11.6734      0.00000
    275      11.8928      0.00000
    276      12.0085      0.00000
    277      12.1687      0.00000
    278      12.2375      0.00000
    279      12.2375      0.00000
    280      12.2470      0.00000
    281      12.2470      0.00000
    282      12.4435      0.00000
    283      12.5678      0.00000
    284      12.6136      0.00000
    285      12.6136      0.00000
    286      12.6564      0.00000
    287      12.7215      0.00000
    288      12.7215      0.00000
    289      12.9782      0.00000
    290      12.9782      0.00000
    291      12.9869      0.00000
    292      12.9869      0.00000
    293      13.0348      0.00000
    294      13.1215      0.00000
    295      13.1215      0.00000
    296      13.2191      0.00000
    297      13.2191      0.00000
    298      13.2197      0.00000
    299      13.3589      0.00000
    300      13.4072      0.00000
    301      13.4072      0.00000
    302      13.4402      0.00000
    303      13.5032      0.00000
    304      13.6846      0.00000
    305      13.6846      0.00000
    306      13.8475      0.00000
    307      13.8496      0.00000
    308      13.8496      0.00000
    309      14.3232      0.00000
    310      14.4481      0.00000
    311      14.4481      0.00000
    312      14.5420      0.00000
    313      14.5420      0.00000
    314      14.8441      0.00000
    315      14.8441      0.00000
    316      14.8590      0.00000
    317      14.8948      0.00000
    318      14.9361      0.00000
    319      14.9873      0.00000
    320      15.0069      0.00000
    321      15.0069      0.00000
    322      15.0214      0.00000
    323      15.0214      0.00000
    324      15.2461      0.00000
    325      15.3631      0.00000
    326      15.3709      0.00000
    327      15.4073      0.00000
    328      15.4073      0.00000
    329      15.4460      0.00000
    330      15.4460      0.00000
    331      15.5833      0.00000
    332      15.5833      0.00000
    333      15.5885      0.00000
    334      15.6364      0.00000
    335      15.6364      0.00000
    336      15.6441      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6596      1.00000
      2     -51.6587      1.00000
      3     -51.6587      1.00000
      4     -51.6567      1.00000
      5     -51.6567      1.00000
      6     -51.6557      1.00000
      7     -51.6348      1.00000
      8     -51.6344      1.00000
      9     -51.6343      1.00000
     10     -51.6335      1.00000
     11     -51.6335      1.00000
     12     -51.6331      1.00000
     13     -51.6297      1.00000
     14     -51.6295      1.00000
     15     -51.6291      1.00000
     16     -51.6290      1.00000
     17     -51.6286      1.00000
     18     -51.6285      1.00000
     19     -51.6284      1.00000
     20     -51.6283      1.00000
     21     -51.6255      1.00000
     22     -51.6254      1.00000
     23     -51.6254      1.00000
     24     -51.6254      1.00000
     25     -51.6009      1.00000
     26     -51.6009      1.00000
     27     -51.6009      1.00000
     28     -51.6009      1.00000
     29     -51.5995      1.00000
     30     -51.5995      1.00000
     31     -51.5655      1.00000
     32     -51.5651      1.00000
     33     -51.5649      1.00000
     34     -51.5649      1.00000
     35     -51.5646      1.00000
     36     -51.5646      1.00000
     37     -51.5582      1.00000
     38     -51.5582      1.00000
     39     -51.5501      1.00000
     40     -51.1936      1.00000
     41     -51.1936      1.00000
     42     -51.1936      1.00000
     43     -51.1594      1.00000
     44     -51.1594      1.00000
     45     -51.1594      1.00000
     46     -50.7430      1.00000
     47     -50.7430      1.00000
     48     -50.7430      1.00000
     49      -8.5500      1.00000
     50      -8.4708      1.00000
     51      -7.8662      1.00000
     52      -7.8446      1.00000
     53      -7.8410      1.00000
     54      -7.7508      1.00000
     55      -7.2911      1.00000
     56      -7.2867      1.00000
     57      -7.1229      1.00000
     58      -7.1167      1.00000
     59      -7.1110      1.00000
     60      -6.9130      1.00000
     61      -6.7257      1.00000
     62      -6.7230      1.00000
     63      -6.6781      1.00000
     64      -6.6148      1.00000
     65      -6.6018      1.00000
     66      -6.5949      1.00000
     67      -6.5792      1.00000
     68      -6.4434      1.00000
     69      -6.4168      1.00000
     70      -6.3954      1.00000
     71      -6.3135      1.00000
     72      -6.2999      1.00000
     73      -6.2812      1.00000
     74      -6.2292      1.00000
     75      -6.1915      1.00000
     76      -6.0651      1.00000
     77      -6.0063      1.00000
     78      -5.9440      1.00000
     79      -5.9135      1.00000
     80      -5.8531      1.00000
     81      -1.0464      1.00000
     82      -0.9397      1.00000
     83      -0.5312      1.00000
     84      -0.3271      1.00000
     85      -0.0678      1.00000
     86       0.0683      1.00000
     87       0.0691      1.00000
     88       0.1732      1.00000
     89       0.2082      1.00000
     90       0.2529      1.00000
     91       0.2742      1.00000
     92       0.3187      1.00000
     93       0.4013      1.00000
     94       0.4534      1.00000
     95       0.4540      1.00000
     96       0.6656      1.00000
     97       0.7449      1.00000
     98       0.9449      1.00000
     99       1.1112      1.00000
    100       1.1193      1.00000
    101       1.1546      1.00000
    102       1.1898      1.00000
    103       1.3612      1.00000
    104       1.3727      1.00000
    105       1.4010      1.00000
    106       1.4446      1.00000
    107       1.4765      1.00000
    108       1.5090      1.00000
    109       1.5710      1.00000
    110       1.6170      1.00000
    111       1.7481      1.00000
    112       1.8122      1.00000
    113       1.8420      1.00000
    114       1.8661      1.00000
    115       1.8716      1.00000
    116       1.8908      1.00000
    117       1.9004      1.00000
    118       1.9045      1.00000
    119       1.9619      1.00000
    120       2.1047      1.00000
    121       2.3314      1.00000
    122       2.3340      1.00000
    123       2.3487      1.00000
    124       2.3647      1.00000
    125       2.3730      1.00000
    126       2.4919      1.00000
    127       2.5194      1.00000
    128       2.5427      1.00000
    129       2.5528      1.00000
    130       2.5952      1.00000
    131       2.6044      1.00000
    132       2.6330      1.00000
    133       2.6729      1.00000
    134       2.6832      1.00000
    135       2.6857      1.00000
    136       2.7433      1.00000
    137       2.7889      1.00000
    138       2.8018      1.00000
    139       2.8196      1.00000
    140       2.9675      1.00000
    141       2.9705      1.00000
    142       2.9737      1.00000
    143       3.0282      1.00000
    144       3.0669      1.00000
    145       3.0708      1.00000
    146       3.1215      1.00000
    147       3.1268      1.00000
    148       3.1901      1.00000
    149       3.2518      1.00000
    150       3.3015      1.00000
    151       3.3455      1.00000
    152       3.3478      1.00000
    153       3.3721      1.00000
    154       3.3949      1.00000
    155       3.4463      1.00000
    156       3.4976      1.00000
    157       3.6820      1.00000
    158       3.7021      1.00000
    159       3.8836      1.00000
    160       3.8960      1.00000
    161       3.9358      1.00000
    162       4.0134      1.00000
    163       4.0766      1.00000
    164       4.1020      1.00000
    165       4.1185      1.00000
    166       4.1663      1.00000
    167       4.2679      1.00000
    168       4.2819      1.00000
    169       4.2872      1.00000
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    191       5.5760      1.00000
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    226       6.8712      0.45371
    227       6.9039      0.31432
    228       6.9819      0.10878
    229       7.1973      0.00004
    230       7.2118     -0.00040
    231       7.2419     -0.00144
    232       7.3398     -0.00244
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    268      11.1987      0.00000
    269      11.2857      0.00000
    270      11.5560      0.00000
    271      11.5674      0.00000
    272      11.6449      0.00000
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    333      15.3694      0.00000
    334      15.4813      0.00000
    335      15.4853      0.00000
    336      15.4945      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6596      1.00000
      2     -51.6587      1.00000
      3     -51.6587      1.00000
      4     -51.6567      1.00000
      5     -51.6567      1.00000
      6     -51.6557      1.00000
      7     -51.6348      1.00000
      8     -51.6344      1.00000
      9     -51.6343      1.00000
     10     -51.6335      1.00000
     11     -51.6335      1.00000
     12     -51.6331      1.00000
     13     -51.6296      1.00000
     14     -51.6296      1.00000
     15     -51.6291      1.00000
     16     -51.6290      1.00000
     17     -51.6286      1.00000
     18     -51.6285      1.00000
     19     -51.6284      1.00000
     20     -51.6283      1.00000
     21     -51.6255      1.00000
     22     -51.6254      1.00000
     23     -51.6254      1.00000
     24     -51.6254      1.00000
     25     -51.6009      1.00000
     26     -51.6009      1.00000
     27     -51.6009      1.00000
     28     -51.6009      1.00000
     29     -51.5995      1.00000
     30     -51.5995      1.00000
     31     -51.5655      1.00000
     32     -51.5651      1.00000
     33     -51.5649      1.00000
     34     -51.5649      1.00000
     35     -51.5646      1.00000
     36     -51.5646      1.00000
     37     -51.5582      1.00000
     38     -51.5582      1.00000
     39     -51.5501      1.00000
     40     -51.1936      1.00000
     41     -51.1936      1.00000
     42     -51.1936      1.00000
     43     -51.1594      1.00000
     44     -51.1594      1.00000
     45     -51.1594      1.00000
     46     -50.7430      1.00000
     47     -50.7430      1.00000
     48     -50.7430      1.00000
     49      -8.3919      1.00000
     50      -8.2615      1.00000
     51      -8.2596      1.00000
     52      -8.2555      1.00000
     53      -7.5045      1.00000
     54      -7.4991      1.00000
     55      -7.4985      1.00000
     56      -7.4378      1.00000
     57      -7.0916      1.00000
     58      -7.0777      1.00000
     59      -7.0371      1.00000
     60      -6.9481      1.00000
     61      -6.6474      1.00000
     62      -6.6405      1.00000
     63      -6.6203      1.00000
     64      -6.6087      1.00000
     65      -6.5734      1.00000
     66      -6.5473      1.00000
     67      -6.4962      1.00000
     68      -6.4704      1.00000
     69      -6.4428      1.00000
     70      -6.4030      1.00000
     71      -6.3867      1.00000
     72      -6.3561      1.00000
     73      -6.3270      1.00000
     74      -6.2140      1.00000
     75      -6.1926      1.00000
     76      -6.0361      1.00000
     77      -6.0207      1.00000
     78      -5.9941      1.00000
     79      -5.8958      1.00000
     80      -5.8945      1.00000
     81      -0.8008      1.00000
     82      -0.6962      1.00000
     83      -0.6667      1.00000
     84      -0.4626      1.00000
     85      -0.2735      1.00000
     86      -0.2728      1.00000
     87      -0.2146      1.00000
     88       0.2558      1.00000
     89       0.3020      1.00000
     90       0.3583      1.00000
     91       0.4038      1.00000
     92       0.5523      1.00000
     93       0.6032      1.00000
     94       0.7100      1.00000
     95       0.7275      1.00000
     96       0.7441      1.00000
     97       0.8340      1.00000
     98       0.8684      1.00000
     99       0.9623      1.00000
    100       0.9697      1.00000
    101       1.0859      1.00000
    102       1.1388      1.00000
    103       1.1464      1.00000
    104       1.2350      1.00000
    105       1.2412      1.00000
    106       1.2473      1.00000
    107       1.2515      1.00000
    108       1.2906      1.00000
    109       1.3357      1.00000
    110       1.3820      1.00000
    111       1.5471      1.00000
    112       1.6054      1.00000
    113       1.8957      1.00000
    114       1.9673      1.00000
    115       1.9961      1.00000
    116       2.0022      1.00000
    117       2.0254      1.00000
    118       2.0959      1.00000
    119       2.1568      1.00000
    120       2.1945      1.00000
    121       2.2966      1.00000
    122       2.3868      1.00000
    123       2.4096      1.00000
    124       2.4284      1.00000
    125       2.4828      1.00000
    126       2.5756      1.00000
    127       2.5900      1.00000
    128       2.6217      1.00000
    129       2.6307      1.00000
    130       2.6819      1.00000
    131       2.7135      1.00000
    132       2.7181      1.00000
    133       2.7251      1.00000
    134       2.7368      1.00000
    135       2.7550      1.00000
    136       2.7714      1.00000
    137       2.7743      1.00000
    138       2.8290      1.00000
    139       2.8401      1.00000
    140       2.8525      1.00000
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    142       2.9001      1.00000
    143       2.9085      1.00000
    144       2.9679      1.00000
    145       3.0317      1.00000
    146       3.0700      1.00000
    147       3.1016      1.00000
    148       3.1276      1.00000
    149       3.2254      1.00000
    150       3.2313      1.00000
    151       3.2588      1.00000
    152       3.2914      1.00000
    153       3.3385      1.00000
    154       3.4011      1.00000
    155       3.5134      1.00000
    156       3.5232      1.00000
    157       3.7541      1.00000
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    162       4.0138      1.00000
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    188       5.5169      1.00000
    189       5.5829      1.00000
    190       5.5941      1.00000
    191       5.6000      1.00000
    192       5.6050      1.00000
    193       5.6079      1.00000
    194       5.6331      1.00000
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    200       5.7135      1.00000
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    202       5.7435      1.00000
    203       5.7451      1.00000
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    206       5.7970      1.00000
    207       5.8227      1.00000
    208       5.8251      1.00000
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    211       5.9495      1.00000
    212       5.9615      1.00000
    213       5.9922      1.00000
    214       5.9985      1.00000
    215       6.0179      1.00000
    216       6.0578      1.00000
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    220       6.1628      1.00000
    221       6.3008      1.00000
    222       6.3033      1.00000
    223       6.3678      1.00000
    224       6.3840      1.00000
    225       7.1869     -0.03019
    226       7.2236     -0.08806
    227       7.2705     -0.10251
    228       7.3289     -0.06993
    229       7.3615     -0.01584
    230       7.3740     -0.01402
    231       7.4028     -0.00547
    232       7.4259     -0.00319
    233       7.4944     -0.00211
    234       7.5179      0.00000
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    236       7.5873      0.00000
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    238       7.6434      0.00000
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    240       7.6912      0.00000
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    250       7.9031      0.00000
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    255       8.2499      0.00000
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    266      10.7224      0.00000
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    269      10.9537      0.00000
    270      10.9620      0.00000
    271      11.1268      0.00000
    272      11.1535      0.00000
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    274      11.7217      0.00000
    275      11.7485      0.00000
    276      11.9501      0.00000
    277      11.9808      0.00000
    278      12.0294      0.00000
    279      12.2215      0.00000
    280      12.2572      0.00000
    281      12.2722      0.00000
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    283      12.5909      0.00000
    284      12.5994      0.00000
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    286      12.7889      0.00000
    287      12.8366      0.00000
    288      12.8473      0.00000
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    290      12.9541      0.00000
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    292      13.0760      0.00000
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    300      13.4849      0.00000
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    310      13.9848      0.00000
    311      13.9968      0.00000
    312      14.1498      0.00000
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    314      14.3421      0.00000
    315      14.3718      0.00000
    316      14.5903      0.00000
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    320      14.8059      0.00000
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    333      15.5787      0.00000
    334      15.6704      0.00000
    335      15.6926      0.00000
    336      15.7786      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6596      1.00000
      2     -51.6587      1.00000
      3     -51.6587      1.00000
      4     -51.6567      1.00000
      5     -51.6567      1.00000
      6     -51.6557      1.00000
      7     -51.6349      1.00000
      8     -51.6344      1.00000
      9     -51.6344      1.00000
     10     -51.6335      1.00000
     11     -51.6335      1.00000
     12     -51.6331      1.00000
     13     -51.6298      1.00000
     14     -51.6294      1.00000
     15     -51.6290      1.00000
     16     -51.6290      1.00000
     17     -51.6287      1.00000
     18     -51.6285      1.00000
     19     -51.6285      1.00000
     20     -51.6283      1.00000
     21     -51.6254      1.00000
     22     -51.6254      1.00000
     23     -51.6254      1.00000
     24     -51.6254      1.00000
     25     -51.6009      1.00000
     26     -51.6009      1.00000
     27     -51.6009      1.00000
     28     -51.6009      1.00000
     29     -51.5995      1.00000
     30     -51.5995      1.00000
     31     -51.5655      1.00000
     32     -51.5651      1.00000
     33     -51.5649      1.00000
     34     -51.5649      1.00000
     35     -51.5646      1.00000
     36     -51.5646      1.00000
     37     -51.5582      1.00000
     38     -51.5582      1.00000
     39     -51.5501      1.00000
     40     -51.1936      1.00000
     41     -51.1936      1.00000
     42     -51.1936      1.00000
     43     -51.1594      1.00000
     44     -51.1594      1.00000
     45     -51.1594      1.00000
     46     -50.7430      1.00000
     47     -50.7430      1.00000
     48     -50.7430      1.00000
     49      -8.2965      1.00000
     50      -8.2761      1.00000
     51      -8.1739      1.00000
     52      -8.1739      1.00000
     53      -7.7696      1.00000
     54      -7.7696      1.00000
     55      -7.6668      1.00000
     56      -7.6061      1.00000
     57      -6.8246      1.00000
     58      -6.7816      1.00000
     59      -6.7761      1.00000
     60      -6.7761      1.00000
     61      -6.6334      1.00000
     62      -6.6334      1.00000
     63      -6.5737      1.00000
     64      -6.5737      1.00000
     65      -6.5627      1.00000
     66      -6.5627      1.00000
     67      -6.5039      1.00000
     68      -6.4610      1.00000
     69      -6.4579      1.00000
     70      -6.4579      1.00000
     71      -6.4145      1.00000
     72      -6.4145      1.00000
     73      -6.3768      1.00000
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     75      -6.2795      1.00000
     76      -6.0596      1.00000
     77      -6.0208      1.00000
     78      -6.0208      1.00000
     79      -5.9301      1.00000
     80      -5.9249      1.00000
     81      -0.7367      1.00000
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     84      -0.5011      1.00000
     85      -0.3729      1.00000
     86      -0.3729      1.00000
     87      -0.0286      1.00000
     88       0.2380      1.00000
     89       0.3853      1.00000
     90       0.3853      1.00000
     91       0.4958      1.00000
     92       0.4958      1.00000
     93       0.5184      1.00000
     94       0.5309      1.00000
     95       0.5419      1.00000
     96       0.5419      1.00000
     97       0.8469      1.00000
     98       0.9556      1.00000
     99       0.9556      1.00000
    100       1.0069      1.00000
    101       1.1027      1.00000
    102       1.1027      1.00000
    103       1.1086      1.00000
    104       1.1086      1.00000
    105       1.1796      1.00000
    106       1.1796      1.00000
    107       1.3854      1.00000
    108       1.4609      1.00000
    109       1.7743      1.00000
    110       1.7743      1.00000
    111       1.8030      1.00000
    112       1.8079      1.00000
    113       1.8207      1.00000
    114       1.8207      1.00000
    115       2.0020      1.00000
    116       2.0218      1.00000
    117       2.0218      1.00000
    118       2.0245      1.00000
    119       2.0245      1.00000
    120       2.0310      1.00000
    121       2.3117      1.00000
    122       2.3718      1.00000
    123       2.3718      1.00000
    124       2.3836      1.00000
    125       2.3836      1.00000
    126       2.4923      1.00000
    127       2.5071      1.00000
    128       2.5289      1.00000
    129       2.5289      1.00000
    130       2.5364      1.00000
    131       2.5364      1.00000
    132       2.6057      1.00000
    133       2.6057      1.00000
    134       2.6331      1.00000
    135       2.6460      1.00000
    136       2.6721      1.00000
    137       2.6721      1.00000
    138       2.8378      1.00000
    139       2.8378      1.00000
    140       2.8390      1.00000
    141       2.8538      1.00000
    142       2.8639      1.00000
    143       2.8639      1.00000
    144       3.0305      1.00000
    145       3.0666      1.00000
    146       3.0683      1.00000
    147       3.0683      1.00000
    148       3.0884      1.00000
    149       3.0884      1.00000
    150       3.1232      1.00000
    151       3.1880      1.00000
    152       3.1880      1.00000
    153       3.3775      1.00000
    154       3.3775      1.00000
    155       3.5042      1.00000
    156       3.6566      1.00000
    157       3.7262      1.00000
    158       3.7528      1.00000
    159       3.7528      1.00000
    160       3.8553      1.00000
    161       3.8553      1.00000
    162       4.0770      1.00000
    163       4.0770      1.00000
    164       4.3890      1.00000
    165       4.4147      1.00000
    166       4.4989      1.00000
    167       4.5843      1.00000
    168       4.5843      1.00000
    169       4.8430      1.00000
    170       4.8929      1.00000
    171       4.9315      1.00000
    172       4.9315      1.00000
    173       4.9989      1.00000
    174       4.9989      1.00000
    175       5.0393      1.00000
    176       5.0393      1.00000
    177       5.2151      1.00000
    178       5.2151      1.00000
    179       5.2209      1.00000
    180       5.2209      1.00000
    181       5.2306      1.00000
    182       5.2396      1.00000
    183       5.3089      1.00000
    184       5.3089      1.00000
    185       5.3519      1.00000
    186       5.3519      1.00000
    187       5.3974      1.00000
    188       5.4040      1.00000
    189       5.5435      1.00000
    190       5.5581      1.00000
    191       5.5581      1.00000
    192       5.5841      1.00000
    193       5.5841      1.00000
    194       5.6056      1.00000
    195       5.6204      1.00000
    196       5.6204      1.00000
    197       5.6428      1.00000
    198       5.6754      1.00000
    199       5.6926      1.00000
    200       5.6926      1.00000
    201       5.7403      1.00000
    202       5.7437      1.00000
    203       5.7928      1.00000
    204       5.7928      1.00000
    205       5.8368      1.00000
    206       5.8368      1.00000
    207       5.8563      1.00000
    208       5.8563      1.00000
    209       5.8599      1.00000
    210       5.9385      1.00000
    211       5.9385      1.00000
    212       5.9403      1.00000
    213       5.9461      1.00000
    214       5.9461      1.00000
    215       5.9858      1.00000
    216       6.0134      1.00000
    217       6.0437      1.00000
    218       6.0437      1.00000
    219       6.0492      1.00000
    220       6.0492      1.00000
    221       6.1009      1.00000
    222       6.2273      1.00000
    223       6.2273      1.00000
    224       6.2333      1.00000
    225       7.2040     -0.03107
    226       7.2040     -0.04893
    227       7.2207     -0.04479
    228       7.3590     -0.05568
    229       7.3590     -0.01706
    230       7.4236     -0.01916
    231       7.4252     -0.00651
    232       7.4433     -0.00443
    233       7.4433     -0.00203
    234       7.5404      0.00000
    235       7.5404      0.00000
    236       7.5855      0.00000
    237       7.6052      0.00000
    238       7.6052      0.00000
    239       7.6880      0.00000
    240       7.6880      0.00000
    241       7.6955      0.00000
    242       7.7472      0.00000
    243       7.7472      0.00000
    244       7.7568      0.00000
    245       7.8861      0.00000
    246       7.8861      0.00000
    247       7.9705      0.00000
    248       8.0441      0.00000
    249       8.1962      0.00000
    250       8.1962      0.00000
    251       8.2194      0.00000
    252       8.2609      0.00000
    253       8.2609      0.00000
    254       8.3362      0.00000
    255       8.3484      0.00000
    256       8.3484      0.00000
    257       9.2614      0.00000
    258       9.6370      0.00000
    259       9.6370      0.00000
    260       9.9741      0.00000
    261      10.1059      0.00000
    262      10.2098      0.00000
    263      10.2098      0.00000
    264      10.3042      0.00000
    265      10.3533      0.00000
    266      10.3533      0.00000
    267      10.5300      0.00000
    268      10.8760      0.00000
    269      10.8760      0.00000
    270      10.9518      0.00000
    271      10.9518      0.00000
    272      11.1784      0.00000
    273      11.3744      0.00000
    274      11.3744      0.00000
    275      11.6568      0.00000
    276      11.6568      0.00000
    277      11.7054      0.00000
    278      11.7605      0.00000
    279      11.8527      0.00000
    280      12.0015      0.00000
    281      12.1029      0.00000
    282      12.1029      0.00000
    283      12.1219      0.00000
    284      12.1219      0.00000
    285      12.3850      0.00000
    286      12.4408      0.00000
    287      12.6761      0.00000
    288      12.6761      0.00000
    289      12.8235      0.00000
    290      12.8235      0.00000
    291      13.3725      0.00000
    292      13.4301      0.00000
    293      13.4301      0.00000
    294      13.4301      0.00000
    295      13.4301      0.00000
    296      13.4624      0.00000
    297      13.5388      0.00000
    298      13.6122      0.00000
    299      13.6151      0.00000
    300      13.7289      0.00000
    301      13.7289      0.00000
    302      13.7379      0.00000
    303      13.7379      0.00000
    304      13.8777      0.00000
    305      13.8777      0.00000
    306      14.0281      0.00000
    307      14.1515      0.00000
    308      14.5796      0.00000
    309      14.5796      0.00000
    310      14.6381      0.00000
    311      14.6717      0.00000
    312      14.6717      0.00000
    313      14.6875      0.00000
    314      14.6875      0.00000
    315      14.7235      0.00000
    316      14.7235      0.00000
    317      14.8702      0.00000
    318      14.8737      0.00000
    319      14.9755      0.00000
    320      14.9755      0.00000
    321      15.0216      0.00000
    322      15.1462      0.00000
    323      15.2455      0.00000
    324      15.2455      0.00000
    325      15.3049      0.00000
    326      15.3113      0.00000
    327      15.3113      0.00000
    328      15.5294      0.00000
    329      15.6251      0.00000
    330      15.6525      0.00000
    331      15.6525      0.00000
    332      15.6839      0.00000
    333      15.6839      0.00000
    334      15.9752      0.00000
    335      15.9857      0.00000
    336      15.9857      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.503  14.495  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 14.495  24.709  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.001  -0.001   5.731   0.000   0.000  16.469   0.001   0.000
 -0.001  -0.001   0.000   5.731   0.000   0.001  16.469   0.000
 -0.001  -0.001   0.000   0.000   5.731   0.000   0.000  16.469
 pseudopotential strength for first ion, spin component:           2
  8.502  14.493  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 14.493  24.707  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.000  -0.001   5.731   0.000   0.000  16.467   0.000   0.000
 -0.000  -0.001   0.000   5.731   0.000   0.000  16.467   0.000
 -0.001  -0.001   0.000   0.000   5.731   0.000   0.000  16.467
 total augmentation occupancy for first ion, spin component:           1
  3.673  -1.020   0.012   0.012   0.007  -0.002  -0.002  -0.001
 -1.020   0.338  -0.003  -0.003   0.001   0.000   0.000   0.000
  0.012  -0.003   1.212  -0.025  -0.019  -0.086   0.002   0.001
  0.012  -0.003  -0.025   1.212  -0.019   0.002  -0.086   0.001
  0.007   0.001  -0.019  -0.019   1.219   0.001   0.001  -0.086
 -0.002   0.000  -0.086   0.002   0.001   0.007  -0.000  -0.000
 -0.002   0.000   0.002  -0.086   0.001  -0.000   0.007  -0.000
 -0.001   0.000   0.001   0.001  -0.086  -0.000  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.021  -0.008  -0.003  -0.003   0.001   0.000   0.000  -0.000
 -0.008   0.004  -0.001  -0.001   0.001   0.000   0.000  -0.000
 -0.003  -0.001   0.009   0.002  -0.004  -0.000  -0.000   0.000
 -0.003  -0.001   0.002   0.009  -0.004  -0.000  -0.000   0.000
  0.001   0.001  -0.004  -0.004   0.012   0.000   0.000  -0.001
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.388   0.358   0.000   0.747
    2        0.388   0.358   0.000   0.747
    3        0.387   0.360   0.000   0.747
    4        0.387   0.360   0.000   0.747
    5        0.387   0.360   0.000   0.747
    6        0.387   0.360   0.000   0.747
    7        0.382   0.316   0.000   0.698
    8        0.422   6.533   7.373  14.328
    9        0.419   6.520   7.393  14.332
   10        0.419   6.520   7.384  14.323
   11        0.415   6.516   7.423  14.354
   12        0.394   6.456   7.379  14.229
   13        0.419   6.520   7.384  14.323
   14        0.422   6.532   7.422  14.377
   15        0.418   6.520   7.476  14.414
   16        0.419   6.520   7.393  14.332
   17        0.422   6.533   7.443  14.397
   18        0.422   6.533   7.373  14.328
   19        0.393   6.461   7.379  14.233
   20        0.422   6.532   7.422  14.377
   21        0.422   6.533   7.443  14.397
   22        0.418   6.520   7.476  14.414
   23        0.391   6.465   7.460  14.316
   24        1.343   2.343   0.000   3.686
   25        1.328   2.385   0.000   3.713
   26        1.358   2.299   0.000   3.657
   27        1.328   2.379   0.000   3.706
   28        1.342   2.337   0.000   3.680
   29        1.328   2.384   0.000   3.712
   30        1.344   2.361   0.000   3.705
   31        1.358   2.299   0.000   3.657
   32        1.326   2.388   0.000   3.714
   33        1.327   2.389   0.000   3.715
   34        1.326   2.388   0.000   3.714
   35        1.328   2.387   0.000   3.714
   36        1.328   2.379   0.000   3.706
   37        1.343   2.343   0.000   3.686
   38        1.330   2.385   0.000   3.715
   39        1.326   2.388   0.000   3.714
   40        1.328   2.384   0.000   3.712
   41        1.327   2.388   0.000   3.715
   42        1.327   2.389   0.000   3.716
   43        1.342   2.337   0.000   3.680
   44        1.328   2.387   0.000   3.714
   45        1.326   2.388   0.000   3.714
   46        1.328   2.394   0.000   3.722
   47        1.327   2.389   0.000   3.716
   48        1.328   2.393   0.000   3.721
   49        1.327   2.388   0.000   3.715
   50        1.328   2.385   0.000   3.713
   51        1.327   2.389   0.000   3.715
   52        1.344   2.361   0.000   3.705
   53        1.330   2.385   0.000   3.715
   54        1.328   2.393   0.000   3.721
   55        1.328   2.394   0.000   3.722
--------------------------------------------------
tot         51.980 182.661 118.623 353.264
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.002   0.003   0.000   0.005
    2        0.002   0.003   0.000   0.005
    3        0.001   0.003   0.000   0.004
    4        0.002   0.004   0.000   0.006
    5        0.002   0.004   0.000   0.006
    6        0.001   0.003   0.000   0.004
    7        0.019   0.027   0.000   0.046
    8       -0.000   0.000   0.016   0.015
    9       -0.000   0.000   0.040   0.040
   10       -0.000   0.000   0.048   0.049
   11        0.001   0.001   0.262   0.264
   12        0.004   0.005   0.556   0.565
   13       -0.000   0.000   0.048   0.049
   14       -0.000  -0.000   0.022   0.021
   15       -0.000   0.000   0.063   0.063
   16       -0.000   0.000   0.040   0.040
   17       -0.000  -0.000   0.039   0.039
   18       -0.000   0.000   0.016   0.015
   19        0.004   0.007   0.556   0.567
   20       -0.000  -0.000   0.022   0.021
   21       -0.000  -0.000   0.039   0.039
   22       -0.000   0.000   0.063   0.063
   23        0.004   0.008   0.647   0.659
   24        0.006   0.007   0.000   0.014
   25        0.003  -0.002   0.000   0.000
   26        0.000  -0.005   0.000  -0.004
   27        0.003  -0.006   0.000  -0.003
   28        0.005   0.004   0.000   0.009
   29        0.003  -0.002   0.000   0.001
   30        0.007   0.023   0.000   0.030
   31        0.000  -0.005   0.000  -0.004
   32        0.002  -0.006   0.000  -0.003
   33        0.002  -0.006   0.000  -0.004
   34        0.002  -0.005   0.000  -0.003
   35        0.001  -0.000   0.000   0.001
   36        0.003  -0.006   0.000  -0.003
   37        0.006   0.007   0.000   0.014
   38        0.001  -0.001   0.000   0.000
   39        0.002  -0.005   0.000  -0.003
   40        0.003  -0.002   0.000   0.001
   41        0.001  -0.000   0.000   0.000
   42        0.003  -0.006   0.000  -0.003
   43        0.005   0.004   0.000   0.009
   44        0.001  -0.000   0.000   0.001
   45        0.002  -0.006   0.000  -0.003
   46        0.003  -0.002   0.000   0.001
   47        0.003  -0.006   0.000  -0.003
   48        0.003  -0.003   0.000   0.000
   49        0.001  -0.000   0.000   0.000
   50        0.003  -0.002   0.000   0.000
   51        0.002  -0.006   0.000  -0.004
   52        0.007   0.023   0.000   0.030
   53        0.001  -0.001   0.000   0.000
   54        0.003  -0.003   0.000   0.000
   55        0.003  -0.002   0.000   0.001
--------------------------------------------------
tot          0.130   0.047   2.476   2.653
 
    CHARGE:  cpu time    0.5090: real time    0.5123
    FORLOC:  cpu time    0.0125: real time    0.0126
    FORNL :  cpu time    2.0849: real time    2.0974
    STRESS:  cpu time    6.1649: real time    6.2031
    FORCOR:  cpu time    0.0871: real time    0.0875
    FORHAR:  cpu time    0.0204: real time    0.0205
    MIXING:  cpu time    0.0036: real time    0.0036
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1269.90712  1269.90712  1269.90712
  Ewald   -9890.02782 -9890.02782 -9890.02782   313.16016  -313.16016   313.16016
  Hartree  7587.77246  7587.77246  7587.77246   203.77267  -203.77267   203.77267
  E(xc)   -2320.49005 -2320.49005 -2320.49005     0.18270    -0.18270     0.18270
  Local   -5077.61030 -5077.61030 -5077.61030  -510.70350   510.70350  -510.70350
  n-local  1920.80026  1925.74574  1930.56319     0.84153    -0.33706     0.49211
  augment  1768.76371  1768.76371  1768.76371    -1.68459     1.68459    -1.68459
  Kinetic  4723.93894  4739.58270  4744.43360    -6.60045     7.98360    -7.48808
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00326     0.00326     0.00326    -2.07304     2.07304    -2.07304
  in kB       0.00590     0.00590     0.00590    -3.75089     3.75089    -3.75089
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      885.49
      direct lattice vectors                 reciprocal lattice vectors
     9.602725095  0.000000000  0.000000000     0.104137106  0.000000000  0.000000000
     0.000000000  9.602725095  0.000000000     0.000000000  0.104137106  0.000000000
     0.000000000  0.000000000  9.602725095     0.000000000  0.000000000  0.104137106

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.218E+01 -.139E+01 -.139E+01   0.238E+01 0.155E+01 0.155E+01   -.181E+00 -.150E+00 -.150E+00   0.519E-04 0.357E-04 0.357E-04
   0.218E+01 0.139E+01 0.139E+01   -.238E+01 -.155E+01 -.155E+01   0.181E+00 0.150E+00 0.150E+00   -.519E-04 -.357E-04 -.357E-04
   0.139E+01 -.139E+01 0.218E+01   -.155E+01 0.155E+01 -.238E+01   0.150E+00 -.150E+00 0.181E+00   -.357E-04 0.357E-04 -.519E-04
   0.139E+01 0.218E+01 -.139E+01   -.155E+01 -.238E+01 0.155E+01   0.150E+00 0.181E+00 -.150E+00   -.357E-04 -.519E-04 0.357E-04
   -.139E+01 -.218E+01 0.139E+01   0.155E+01 0.238E+01 -.155E+01   -.150E+00 -.181E+00 0.150E+00   0.357E-04 0.519E-04 -.357E-04
   -.139E+01 0.139E+01 -.218E+01   0.155E+01 -.155E+01 0.238E+01   -.150E+00 0.150E+00 -.181E+00   0.357E-04 -.357E-04 0.519E-04
   -.146E-12 0.787E-12 -.106E-11   -.381E-13 0.253E-13 0.142E-13   0.339E-27 -.384E-27 -.114E-26   -.123E-12 -.111E-12 0.139E-12
   0.844E-07 0.257E+02 -.257E+02   -.915E-13 -.244E+02 0.244E+02   0.523E-19 -.131E+01 0.131E+01   -.301E-12 0.254E-03 -.254E-03
   -.352E+02 -.143E+02 0.352E+02   0.354E+02 0.117E+02 -.354E+02   -.154E+00 0.260E+01 0.154E+00   0.380E-03 -.666E-04 -.380E-03
   0.352E+02 -.352E+02 0.143E+02   -.354E+02 0.354E+02 -.117E+02   0.154E+00 -.154E+00 -.260E+01   -.380E-03 0.380E-03 0.666E-04
   -.966E-11 0.413E-10 0.628E-11   -.147E-12 -.125E-12 -.142E-12   0.536E-26 0.247E-25 0.257E-25   0.694E-13 0.374E-12 -.205E-12
   0.310E-11 -.347E-12 0.196E-10   -.218E-13 -.799E-13 0.224E-12   -.929E-27 0.806E-26 -.156E-27   0.172E-11 -.625E-12 -.823E-12
   -.352E+02 0.352E+02 -.143E+02   0.354E+02 -.354E+02 0.117E+02   -.154E+00 0.154E+00 0.260E+01   0.380E-03 -.380E-03 -.666E-04
   -.257E+02 0.506E-07 -.257E+02   0.244E+02 -.473E-13 0.244E+02   0.131E+01 -.550E-20 0.131E+01   -.254E-03 -.167E-11 -.254E-03
   0.143E+02 0.352E+02 0.352E+02   -.117E+02 -.354E+02 -.354E+02   -.260E+01 0.154E+00 0.154E+00   0.666E-04 -.380E-03 -.380E-03
   0.352E+02 0.143E+02 -.352E+02   -.354E+02 -.117E+02 0.354E+02   0.154E+00 -.260E+01 -.154E+00   -.380E-03 0.666E-04 0.380E-03
   -.257E+02 -.257E+02 0.128E-04   0.244E+02 0.244E+02 -.462E-13   0.131E+01 0.131E+01 0.721E-19   -.254E-03 -.254E-03 0.936E-14
   -.844E-07 -.257E+02 0.257E+02   -.129E-12 0.244E+02 -.244E+02   -.823E-19 0.131E+01 -.131E+01   0.516E-12 -.254E-03 0.254E-03
   0.287E-11 0.336E-11 0.176E-10   -.103E-12 0.205E-12 0.551E-13   -.203E-25 0.159E-26 -.357E-25   -.414E-12 0.539E-12 0.145E-11
   0.257E+02 -.506E-07 0.257E+02   -.244E+02 -.231E-13 -.244E+02   -.131E+01 -.304E-19 -.131E+01   0.254E-03 0.184E-12 0.254E-03
   0.257E+02 0.257E+02 -.128E-04   -.244E+02 -.244E+02 -.213E-13   -.131E+01 -.131E+01 -.146E-18   0.254E-03 0.254E-03 0.312E-11
   -.143E+02 -.352E+02 -.352E+02   0.117E+02 0.354E+02 0.354E+02   0.260E+01 -.154E+00 -.154E+00   -.666E-04 0.380E-03 0.380E-03
   0.798E-11 0.307E-10 0.349E-10   -.853E-13 -.870E-13 -.853E-13   0.110E-26 0.760E-26 0.172E-26   0.977E-12 -.152E-11 0.663E-12
   -.211E+03 -.157E+03 0.211E+03   0.213E+03 0.158E+03 -.213E+03   -.208E+01 -.713E+00 0.208E+01   0.288E-04 -.382E-04 -.288E-04
   0.194E+03 -.194E+03 0.198E+03   -.194E+03 0.194E+03 -.198E+03   0.309E-01 -.309E-01 -.166E+00   0.595E-04 -.595E-04 -.215E-03
   0.218E+03 -.218E+03 -.218E+03   -.222E+03 0.222E+03 0.222E+03   0.331E+01 -.331E+01 -.331E+01   -.153E-03 0.153E-03 0.153E-03
   -.198E+03 -.194E+03 -.194E+03   0.198E+03 0.194E+03 0.194E+03   0.166E+00 -.309E-01 -.309E-01   0.215E-03 -.595E-04 -.595E-04
   -.211E+03 0.211E+03 -.157E+03   0.213E+03 -.213E+03 0.158E+03   -.208E+01 0.208E+01 -.713E+00   0.288E-04 -.288E-04 -.382E-04
   0.194E+03 0.198E+03 -.194E+03   -.194E+03 -.198E+03 0.194E+03   0.309E-01 -.166E+00 -.309E-01   0.595E-04 -.215E-03 -.595E-04
   0.157E+03 0.211E+03 0.211E+03   -.158E+03 -.213E+03 -.213E+03   0.713E+00 0.208E+01 0.208E+01   0.382E-04 -.288E-04 -.288E-04
   -.218E+03 0.218E+03 0.218E+03   0.222E+03 -.222E+03 -.222E+03   -.331E+01 0.331E+01 0.331E+01   0.153E-03 -.153E-03 -.153E-03
   -.183E+03 -.179E+03 0.193E+03   0.183E+03 0.179E+03 -.193E+03   -.574E-01 0.311E+00 -.330E+00   0.710E-04 -.242E-03 -.244E-04
   -.179E+03 -.193E+03 -.183E+03   0.179E+03 0.193E+03 0.183E+03   0.311E+00 0.330E+00 -.574E-01   -.242E-03 0.244E-04 0.710E-04
   -.183E+03 0.193E+03 -.179E+03   0.183E+03 -.193E+03 0.179E+03   -.574E-01 -.330E+00 0.311E+00   0.710E-04 -.244E-04 -.242E-03
   -.186E+03 0.188E+03 0.186E+03   0.186E+03 -.187E+03 -.186E+03   -.199E+00 -.699E+00 0.199E+00   -.127E-03 -.999E-04 0.127E-03
   0.198E+03 0.194E+03 0.194E+03   -.198E+03 -.194E+03 -.194E+03   -.166E+00 0.309E-01 0.309E-01   -.215E-03 0.595E-04 0.595E-04
   0.211E+03 0.157E+03 -.211E+03   -.213E+03 -.158E+03 0.213E+03   0.208E+01 0.713E+00 -.208E+01   -.288E-04 0.382E-04 0.288E-04
   0.188E+03 -.186E+03 -.186E+03   -.187E+03 0.186E+03 0.186E+03   -.699E+00 -.199E+00 -.199E+00   -.999E-04 -.127E-03 -.127E-03
   0.183E+03 -.193E+03 0.179E+03   -.183E+03 0.193E+03 -.179E+03   0.574E-01 0.330E+00 -.311E+00   -.710E-04 0.244E-04 0.242E-03
   -.194E+03 -.198E+03 0.194E+03   0.194E+03 0.198E+03 -.194E+03   -.309E-01 0.166E+00 0.309E-01   -.595E-04 0.215E-03 0.595E-04
   -.186E+03 0.186E+03 0.188E+03   0.186E+03 -.186E+03 -.187E+03   -.199E+00 0.199E+00 -.699E+00   -.127E-03 0.127E-03 -.999E-04
   0.179E+03 0.183E+03 0.193E+03   -.179E+03 -.183E+03 -.193E+03   -.311E+00 0.574E-01 -.330E+00   0.242E-03 -.710E-04 -.244E-04
   0.211E+03 -.211E+03 0.157E+03   -.213E+03 0.213E+03 -.158E+03   0.208E+01 -.208E+01 0.713E+00   -.288E-04 0.288E-04 0.382E-04
   0.186E+03 -.188E+03 -.186E+03   -.186E+03 0.187E+03 0.186E+03   0.199E+00 0.699E+00 -.199E+00   0.127E-03 0.999E-04 -.127E-03
   0.183E+03 0.179E+03 -.193E+03   -.183E+03 -.179E+03 0.193E+03   0.574E-01 -.311E+00 0.330E+00   -.710E-04 0.242E-03 0.244E-04
   -.193E+03 0.183E+03 -.179E+03   0.193E+03 -.183E+03 0.179E+03   0.330E+00 0.574E-01 0.311E+00   0.244E-04 -.710E-04 -.242E-03
   -.179E+03 -.183E+03 -.193E+03   0.179E+03 0.183E+03 0.193E+03   0.311E+00 -.574E-01 0.330E+00   -.242E-03 0.710E-04 0.244E-04
   -.193E+03 -.179E+03 0.183E+03   0.193E+03 0.179E+03 -.183E+03   0.330E+00 0.311E+00 0.574E-01   0.244E-04 -.242E-03 -.710E-04
   0.186E+03 -.186E+03 -.188E+03   -.186E+03 0.186E+03 0.187E+03   0.199E+00 -.199E+00 0.699E+00   0.127E-03 -.127E-03 0.999E-04
   -.194E+03 0.194E+03 -.198E+03   0.194E+03 -.194E+03 0.198E+03   -.309E-01 0.309E-01 0.166E+00   -.595E-04 0.595E-04 0.215E-03
   0.179E+03 0.193E+03 0.183E+03   -.179E+03 -.193E+03 -.183E+03   -.311E+00 -.330E+00 0.574E-01   0.242E-03 -.244E-04 -.710E-04
   -.157E+03 -.211E+03 -.211E+03   0.158E+03 0.213E+03 0.213E+03   -.713E+00 -.208E+01 -.208E+01   -.382E-04 0.288E-04 0.288E-04
   -.188E+03 0.186E+03 0.186E+03   0.187E+03 -.186E+03 -.186E+03   0.699E+00 0.199E+00 0.199E+00   0.999E-04 0.127E-03 0.127E-03
   0.193E+03 0.179E+03 -.183E+03   -.193E+03 -.179E+03 0.183E+03   -.330E+00 -.311E+00 -.574E-01   -.244E-04 0.242E-03 0.710E-04
   0.193E+03 -.183E+03 0.179E+03   -.193E+03 0.183E+03 -.179E+03   -.330E+00 -.574E-01 -.311E+00   -.244E-04 0.710E-04 0.242E-03
 -----------------------------------------------------------------------------------------------
   -.175E-10 0.107E-09 0.255E-09   -.114E-12 0.227E-12 -.227E-12   -.144E-14 0.230E-14 0.172E-14   0.166E-11 0.218E-12 0.537E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01672      0.00839      0.00839         0.015093      0.012088      0.012088
      2.38396      7.19366      7.19366        -0.015093     -0.012088     -0.012088
      4.79297      0.00839      4.78464        -0.012088      0.012088     -0.015093
      4.79297      4.78464      0.00839        -0.012088     -0.015093      0.012088
      7.21043      2.41740      7.19366         0.012088      0.015093     -0.012088
      7.21043      7.19366      2.41740         0.012088     -0.012088      0.015093
      1.20034      3.60102      3.60102        -0.000000     -0.000000     -0.000000
      1.20034      1.19061      6.01143        -0.000000     -0.004579      0.004579
      8.38142      8.38473      6.02267        -0.006862     -0.004852      0.006862
      3.62199      1.17938      8.42004         0.006862     -0.006862      0.004852
      6.00170      8.40238      8.40238        -0.000000     -0.000000     -0.000000
      1.20034      3.60102      8.40238        -0.000000     -0.000000     -0.000000
      8.38142      6.02267      8.38473        -0.006862      0.006862     -0.004852
      3.61075      3.60102      6.01143         0.004579     -0.000000      0.004579
      6.01936      6.02267      6.02267         0.004852      0.006862      0.006862
      3.62199      8.42004      1.17938         0.006862      0.004852     -0.006862
      3.61075      6.01143      3.60102         0.004579      0.004579     -0.000000
      1.20034      6.01143      1.19061        -0.000000      0.004579     -0.004579
      1.20034      8.40238      3.60102        -0.000000     -0.000000     -0.000000
      8.39266      3.60102      1.19061        -0.004579     -0.000000     -0.004579
      8.39266      1.19061      3.60102        -0.004579     -0.004579     -0.000000
      5.98405      1.17938      1.17938        -0.004852     -0.006862     -0.006862
      6.00170      3.60102      3.60102        -0.000000     -0.000000     -0.000000
      1.03391      1.18124      3.76745        -0.001049     -0.006721      0.001049
      6.12711      8.27697      6.13653        -0.004700      0.004700      0.004644
      3.75351      1.04785      1.04785         0.028046     -0.028046     -0.028046
      8.26756      8.27697      8.27697        -0.004644      0.004700      0.004700
      1.03391      3.76745      1.18124        -0.001049      0.001049     -0.006721
      6.12711      6.13653      8.27697        -0.004700      0.004644      0.004700
      3.62013      3.76745      3.76745         0.006721      0.001049      0.001049
      8.24989      6.15419      6.15419        -0.028046      0.028046      0.028046
      1.05956      5.86215      8.52236        -0.016083      0.009566     -0.001606
      3.46147      8.28241      3.46024         0.009566      0.001606     -0.016083
      1.05956      8.52236      5.86215        -0.016083     -0.001606      0.009566
      3.47180      6.12746      1.32957        -0.000841     -0.014763      0.000841
      3.73585      8.52779      8.52779         0.004644     -0.004700     -0.004700
      1.36677      6.02081      3.43459         0.001049      0.006721     -0.001049
      3.72678      5.87248      5.87248        -0.014763     -0.000841     -0.000841
      1.34112      8.28241      1.33989         0.016083      0.001606     -0.009566
      5.87629      1.06552      8.52779         0.004700     -0.004644     -0.004700
      3.47180      1.32957      6.12746        -0.000841      0.000841     -0.014763
      8.54194      3.74180      8.52236        -0.009566      0.016083     -0.001606
      1.36677      3.43459      6.02081         0.001049     -0.001049      0.006721
      8.53161      1.07458      5.87248         0.000841      0.014763     -0.000841
      1.34112      1.33989      8.28241         0.016083     -0.009566      0.001606
      5.88173      3.74180      5.86215         0.001606      0.016083      0.009566
      3.46147      3.46024      8.28241         0.009566     -0.016083      0.001606
      5.88173      5.86215      3.74180         0.001606      0.009566      0.016083
      8.53161      5.87248      1.07458         0.000841     -0.000841      0.014763
      5.87629      8.52779      1.06552         0.004700     -0.004700     -0.004644
      8.54194      8.52236      3.74180        -0.009566     -0.001606      0.016083
      8.38328      3.43459      3.43459        -0.006721     -0.001049     -0.001049
      8.27663      1.32957      1.32957         0.014763      0.000841      0.000841
      6.12168      1.33989      3.46024        -0.001606     -0.009566     -0.016083
      6.12168      3.46024      1.33989        -0.001606     -0.016083     -0.009566
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.98884288 eV

  energy  without entropy=     -299.98884288  energy(sigma->0) =     -299.98884288
 
 d Force = 0.2046960E-02[ 0.153E-02, 0.257E-02]  d Energy = 0.4040624E-02-0.199E-02
 d Force =-0.8077808E+01[-0.810E+01,-0.806E+01]  d Ewald  =-0.8077808E+01-0.250E-07


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


    POTLOK:  cpu time    0.1020: real time    0.1026


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.004041  1 .order   -0.002047   -0.002567   -0.001527
  (g-gl).g = 0.181E-02      g.g   = 0.183E-02  gl.gl    = 0.567E-02
 g(Force)  = 0.183E-02   g(Stress)= 0.000E+00 ortho     =-0.217E-05
 gamma     =   0.31914
 trial     =   1.40318
 opt step  =   3.46143  (harmonic =   3.46143) maximal distance =0.00700182
 next E    =  -299.987969   (d E  =  -0.00317)


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


    WAVPRE:  cpu time    0.0199: real time    0.0223
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.9033: real time    0.9092
     LOOP+:  cpu time  133.7434: real time  134.6354


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


    POTLOK:  cpu time    0.0932: real time    0.1075
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time   11.3896: real time   11.4609
 BZINTS: Fermi energy:  6.934488;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.330456
       DOS:  cpu time    0.0053: real time    0.0053
    CHARGE:  cpu time    0.5063: real time    0.5095
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   12.0099: real time   12.0987

 eigenvalue-minimisations  :  7296
 total energy-change (2. order) : 0.9443771E-02  (-0.4319627E-01)
 number of electron     452.9999797 magnetization       3.0492264
 augmentation part      132.0187430 magnetization       2.0248415

 Broyden mixing:
  rms(total) = 0.37228E-01    rms(broyden)= 0.37082E-01
  rms(prec ) = 0.39228E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29658.00450977
  -Hartree energ DENC   =    -22774.63488088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.61839226
  PAW double counting   =     63228.44479225   -66072.71070322
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.69846932
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97939662 eV

  energy without entropy =     -299.97939662  energy(sigma->0) =     -299.97939662


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




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.0962
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    9.7725: real time    9.8345
 BZINTS: Fermi energy:  6.937886;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.330750
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5079: real time    0.5110
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time   10.3941: real time   10.4618

 eigenvalue-minimisations  :  6096
 total energy-change (2. order) :-0.1259227E-01  (-0.1231242E-01)
 number of electron     452.9999797 magnetization       3.0479451
 augmentation part      131.9733584 magnetization       2.0204839

 Broyden mixing:
  rms(total) = 0.25863E-01    rms(broyden)= 0.25850E-01
  rms(prec ) = 0.33752E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6502
  0.6502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29658.00450977
  -Hartree energ DENC   =    -22775.66602851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.64416338
  PAW double counting   =     63242.38043041   -66086.87435785
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.47766860
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99198889 eV

  energy without entropy =     -299.99198889  energy(sigma->0) =     -299.99198889


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




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0911: real time    0.0958
    SETDIJ:  cpu time    0.0131: real time    0.0132
     EDDAV:  cpu time   10.2545: real time   10.3196
 BZINTS: Fermi energy:  6.934105;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.332701
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5053: real time    0.5086
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   10.8709: real time   10.9440

 eigenvalue-minimisations  :  6480
 total energy-change (2. order) :-0.2279280E-02  (-0.1177022E-02)
 number of electron     452.9999797 magnetization       3.0442925
 augmentation part      132.0300341 magnetization       2.0355485

 Broyden mixing:
  rms(total) = 0.49321E-01    rms(broyden)= 0.49297E-01
  rms(prec ) = 0.71197E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4715
  0.7786  0.1643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29658.00450977
  -Hartree energ DENC   =    -22774.26431457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59856979
  PAW double counting   =     63242.73706709   -66086.93937715
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.12768562
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99426817 eV

  energy without entropy =     -299.99426817  energy(sigma->0) =     -299.99426817


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.0976
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.7979: real time   10.8666
 BZINTS: Fermi energy:  6.933402;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.330574
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5076: real time    0.5106
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   11.4205: real time   11.4951

 eigenvalue-minimisations  :  6816
 total energy-change (2. order) : 0.2675523E-02  (-0.5790324E-03)
 number of electron     452.9999797 magnetization       3.0430558
 augmentation part      132.0266913 magnetization       2.0179607

 Broyden mixing:
  rms(total) = 0.14612E-01    rms(broyden)= 0.14578E-01
  rms(prec ) = 0.18572E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4735
  0.6319  0.6319  0.1567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29658.00450977
  -Hartree energ DENC   =    -22774.38120847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59862326
  PAW double counting   =     63243.91262065   -66088.12099622
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.00210416
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99159265 eV

  energy without entropy =     -299.99159265  energy(sigma->0) =     -299.99159265


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.0972
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.3406: real time   10.4072
 BZINTS: Fermi energy:  6.936702;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.331915
       DOS:  cpu time    0.0050: real time    0.0050
    CHARGE:  cpu time    0.5084: real time    0.5114
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   10.9630: real time   11.0365

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) :-0.1249130E-02  (-0.7701983E-04)
 number of electron     452.9999797 magnetization       3.0390491
 augmentation part      131.9985209 magnetization       2.0189972

 Broyden mixing:
  rms(total) = 0.13535E-01    rms(broyden)= 0.13531E-01
  rms(prec ) = 0.16906E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6247
  1.0533  1.0533  0.2421  0.1502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29658.00450977
  -Hartree energ DENC   =    -22775.15331975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.61887020
  PAW double counting   =     63245.59993142   -66089.94055265
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.11924328
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99284178 eV

  energy without entropy =     -299.99284178  energy(sigma->0) =     -299.99284178


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.0958
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    9.9563: real time   10.0170
 BZINTS: Fermi energy:  6.937149;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.331462
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5045: real time    0.5079
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time   10.5737: real time   10.6411

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) : 0.6900806E-03  (-0.5616285E-04)
 number of electron     452.9999797 magnetization       3.0342421
 augmentation part      131.9848486 magnetization       2.0132067

 Broyden mixing:
  rms(total) = 0.11025E-01    rms(broyden)= 0.11021E-01
  rms(prec ) = 0.14491E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6908
  1.3697  1.3697  0.3514  0.1495  0.2135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29658.00450977
  -Hartree energ DENC   =    -22775.49767689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.62560375
  PAW double counting   =     63247.10950424   -66091.50802719
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.72302790
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99215170 eV

  energy without entropy =     -299.99215170  energy(sigma->0) =     -299.99215170


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0915: real time    0.0973
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time   10.0383: real time   10.1028
 BZINTS: Fermi energy:  6.935538;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.331499
       DOS:  cpu time    0.0050: real time    0.0050
    CHARGE:  cpu time    0.5077: real time    0.5109
    MIXING:  cpu time    0.0029: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   10.6585: real time   10.7320

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) :-0.2750881E-03  (-0.2248636E-04)
 number of electron     452.9999797 magnetization       3.0296981
 augmentation part      132.0068713 magnetization       2.0088135

 Broyden mixing:
  rms(total) = 0.38138E-02    rms(broyden)= 0.38101E-02
  rms(prec ) = 0.45404E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7774
  2.0806  1.1674  0.7415  0.3183  0.1492  0.2072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29658.00450977
  -Hartree energ DENC   =    -22774.90604653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60624148
  PAW double counting   =     63247.04869207   -66091.33822452
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.40456157
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99242679 eV

  energy without entropy =     -299.99242679  energy(sigma->0) =     -299.99242679


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0965
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.2570: real time   10.3310
 BZINTS: Fermi energy:  6.935812;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.332488
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5078: real time    0.5110
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   10.8812: real time   10.9592

 eigenvalue-minimisations  :  6480
 total energy-change (2. order) :-0.4709189E-03  (-0.1539042E-04)
 number of electron     452.9999797 magnetization       3.0280199
 augmentation part      132.0084557 magnetization       2.0087921

 Broyden mixing:
  rms(total) = 0.63182E-02    rms(broyden)= 0.63154E-02
  rms(prec ) = 0.89826E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7363
  2.3231  1.0198  0.9250  0.3197  0.1493  0.2133  0.2042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29658.00450977
  -Hartree energ DENC   =    -22774.90985352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60502646
  PAW double counting   =     63246.73830648   -66091.01981053
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.40803889
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99289770 eV

  energy without entropy =     -299.99289770  energy(sigma->0) =     -299.99289770


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.0965
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    9.7657: real time    9.8281
 BZINTS: Fermi energy:  6.935683;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.331784
       DOS:  cpu time    0.0045: real time    0.0046
    CHARGE:  cpu time    0.5058: real time    0.5092
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   10.3864: real time   10.4543

 eigenvalue-minimisations  :  6048
 total energy-change (2. order) : 0.3058338E-03  (-0.9932333E-05)
 number of electron     452.9999797 magnetization       3.0260682
 augmentation part      132.0071764 magnetization       2.0068491

 Broyden mixing:
  rms(total) = 0.12429E-02    rms(broyden)= 0.12355E-02
  rms(prec ) = 0.15169E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7581
  2.5144  0.9871  0.9871  0.7203  0.3267  0.2076  0.1493  0.1722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29658.00450977
  -Hartree energ DENC   =    -22774.94083975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60556297
  PAW double counting   =     63246.75638228   -66091.04115163
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.37401803
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99259187 eV

  energy without entropy =     -299.99259187  energy(sigma->0) =     -299.99259187


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.0974
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    6.8146: real time    6.8592
 BZINTS: Fermi energy:  6.935770;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.331901
       DOS:  cpu time    0.0053: real time    0.0053
    CHARGE:  cpu time    0.5096: real time    0.5129
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    7.4398: real time    7.4910

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.6385160E-04  (-0.4156103E-06)
 number of electron     452.9999797 magnetization       3.0240242
 augmentation part      132.0063712 magnetization       2.0049913

 Broyden mixing:
  rms(total) = 0.77185E-03    rms(broyden)= 0.77169E-03
  rms(prec ) = 0.84856E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8465
  2.5797  1.3132  1.3132  0.9018  0.6589  0.3258  0.2075  0.1493  0.1691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29658.00450977
  -Hartree energ DENC   =    -22774.95668371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60578233
  PAW double counting   =     63247.15184206   -66091.43825454
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.35681416
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99265572 eV

  energy without entropy =     -299.99265572  energy(sigma->0) =     -299.99265572


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




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


    POTLOK:  cpu time    0.0939: real time    0.0968
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    6.3383: real time    6.3794
 BZINTS: Fermi energy:  6.935781;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.331917
       DOS:  cpu time    0.0048: real time    0.0049
    CHARGE:  cpu time    0.5072: real time    0.5103
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    6.9604: real time    7.0076

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.2464110E-04  (-0.1319404E-06)
 number of electron     452.9999797 magnetization       3.0225288
 augmentation part      132.0061163 magnetization       2.0037671

 Broyden mixing:
  rms(total) = 0.39664E-03    rms(broyden)= 0.39645E-03
  rms(prec ) = 0.41795E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9126
  2.6980  1.5963  1.5963  0.8773  0.8773  0.6293  0.3256  0.2075  0.1493  0.1692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29658.00450977
  -Hartree energ DENC   =    -22774.95762876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60575318
  PAW double counting   =     63247.41246260   -66091.69878669
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.35595299
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99268036 eV

  energy without entropy =     -299.99268036  energy(sigma->0) =     -299.99268036


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.0976
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    6.2109: real time    6.2528
 BZINTS: Fermi energy:  6.935775;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.331949
       DOS:  cpu time    0.0052: real time    0.0052
    CHARGE:  cpu time    0.5071: real time    0.5105
    MIXING:  cpu time    0.0035: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    6.8324: real time    6.8827

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.2673711E-04  (-0.5699111E-07)
 number of electron     452.9999797 magnetization       3.0218128
 augmentation part      132.0063437 magnetization       2.0033159

 Broyden mixing:
  rms(total) = 0.17802E-03    rms(broyden)= 0.17776E-03
  rms(prec ) = 0.19732E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9344
  2.7321  1.8707  1.1748  1.0694  1.0694  0.8796  0.6304  0.3256  0.2075  0.1493
  0.1692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29658.00450977
  -Hartree energ DENC   =    -22774.95289365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60560711
  PAW double counting   =     63247.40754059   -66091.69271268
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.36172075
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99270710 eV

  energy without entropy =     -299.99270710  energy(sigma->0) =     -299.99270710


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.0985
    SETDIJ:  cpu time    0.0137: real time    0.0138
     EDDAV:  cpu time    6.2144: real time    6.2520
 BZINTS: Fermi energy:  6.935783;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.331953
       DOS:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    6.3264: real time    6.3690

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.7445902E-05  (-0.1704691E-07)
 number of electron     452.9999797 magnetization       3.0218128
 augmentation part      132.0063437 magnetization       2.0033159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29658.00450977
  -Hartree energ DENC   =    -22774.95476550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60571821
  PAW double counting   =     63247.27446918   -66091.56053445
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.35907428
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99271455 eV

  energy without entropy =     -299.99271455  energy(sigma->0) =     -299.99271455


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406  0.9804  0.9698
  (the norm of the test charge is              1.0000)
       1 -74.4666       2 -74.4666       3 -74.4666       4 -74.4666       5 -74.4666
       6 -74.4666       7 -74.1184       8 -66.6268       9 -66.6031      10 -66.6031
      11 -66.6927      12 -66.3733      13 -66.6031      14 -66.6268      15 -66.6031
      16 -66.6031      17 -66.6268      18 -66.6268      19 -66.3733      20 -66.6268
      21 -66.6268      22 -66.6031      23 -66.3733      24 -85.2192      25 -85.6392
      26 -85.1227      27 -85.6392      28 -85.2192      29 -85.6392      30 -85.2192
      31 -85.1227      32 -85.4839      33 -85.4839      34 -85.4839      35 -85.5167
      36 -85.6392      37 -85.2192      38 -85.5167      39 -85.4839      40 -85.6392
      41 -85.5167      42 -85.4839      43 -85.2192      44 -85.5167      45 -85.4839
      46 -85.4839      47 -85.4839      48 -85.4839      49 -85.5167      50 -85.6392
      51 -85.4839      52 -85.2192      53 -85.5167      54 -85.4839      55 -85.4839
 
 
 
 E-fermi :   6.9358     XC(G=0): -10.6593     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.8873      1.00000
      2     -51.8873      1.00000
      3     -51.8371      1.00000
      4     -51.7804      1.00000
      5     -51.7804      1.00000
      6     -51.7804      1.00000
      7     -51.7750      1.00000
      8     -51.7750      1.00000
      9     -51.7750      1.00000
     10     -51.6841      1.00000
     11     -51.6830      1.00000
     12     -51.6830      1.00000
     13     -51.6809      1.00000
     14     -51.6809      1.00000
     15     -51.6797      1.00000
     16     -51.6746      1.00000
     17     -51.6742      1.00000
     18     -51.6742      1.00000
     19     -51.6740      1.00000
     20     -51.6740      1.00000
     21     -51.6735      1.00000
     22     -51.6727      1.00000
     23     -51.6727      1.00000
     24     -51.6727      1.00000
     25     -51.6725      1.00000
     26     -51.6720      1.00000
     27     -51.6720      1.00000
     28     -51.6720      1.00000
     29     -51.6711      1.00000
     30     -51.6694      1.00000
     31     -51.6694      1.00000
     32     -51.6693      1.00000
     33     -51.6693      1.00000
     34     -51.6608      1.00000
     35     -51.6605      1.00000
     36     -51.6605      1.00000
     37     -51.6603      1.00000
     38     -51.6603      1.00000
     39     -51.6602      1.00000
     40     -51.6321      1.00000
     41     -51.6321      1.00000
     42     -51.6315      1.00000
     43     -51.6315      1.00000
     44     -51.6315      1.00000
     45     -51.6315      1.00000
     46     -51.6168      1.00000
     47     -51.6168      1.00000
     48     -51.6167      1.00000
     49      -8.7716      1.00000
     50      -7.9616      1.00000
     51      -7.8904      1.00000
     52      -7.8904      1.00000
     53      -7.8642      1.00000
     54      -7.7969      1.00000
     55      -7.7969      1.00000
     56      -7.1750      1.00000
     57      -6.9075      1.00000
     58      -6.9075      1.00000
     59      -6.9075      1.00000
     60      -6.9048      1.00000
     61      -6.9048      1.00000
     62      -6.7715      1.00000
     63      -6.7715      1.00000
     64      -6.7177      1.00000
     65      -6.7095      1.00000
     66      -6.7095      1.00000
     67      -6.4921      1.00000
     68      -6.4920      1.00000
     69      -6.4920      1.00000
     70      -6.4621      1.00000
     71      -6.3591      1.00000
     72      -6.3591      1.00000
     73      -6.1827      1.00000
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     78      -5.9369      1.00000
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     82      -0.7295      1.00000
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    227       6.4274      1.15648
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    229       6.5771      1.36774
    230       6.5771      1.04184
    231       6.7323      0.55501
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    333      15.5785      0.00000
    334      15.6139      0.00000
    335      15.6285      0.00000
    336      15.6285      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.8873      1.00000
      2     -51.8873      1.00000
      3     -51.8371      1.00000
      4     -51.7804      1.00000
      5     -51.7804      1.00000
      6     -51.7804      1.00000
      7     -51.7750      1.00000
      8     -51.7750      1.00000
      9     -51.7750      1.00000
     10     -51.6840      1.00000
     11     -51.6831      1.00000
     12     -51.6830      1.00000
     13     -51.6810      1.00000
     14     -51.6809      1.00000
     15     -51.6798      1.00000
     16     -51.6743      1.00000
     17     -51.6743      1.00000
     18     -51.6742      1.00000
     19     -51.6740      1.00000
     20     -51.6739      1.00000
     21     -51.6738      1.00000
     22     -51.6731      1.00000
     23     -51.6730      1.00000
     24     -51.6726      1.00000
     25     -51.6722      1.00000
     26     -51.6721      1.00000
     27     -51.6716      1.00000
     28     -51.6715      1.00000
     29     -51.6713      1.00000
     30     -51.6694      1.00000
     31     -51.6694      1.00000
     32     -51.6694      1.00000
     33     -51.6693      1.00000
     34     -51.6608      1.00000
     35     -51.6606      1.00000
     36     -51.6605      1.00000
     37     -51.6603      1.00000
     38     -51.6603      1.00000
     39     -51.6602      1.00000
     40     -51.6321      1.00000
     41     -51.6321      1.00000
     42     -51.6315      1.00000
     43     -51.6315      1.00000
     44     -51.6315      1.00000
     45     -51.6315      1.00000
     46     -51.6168      1.00000
     47     -51.6168      1.00000
     48     -51.6168      1.00000
     49      -8.5570      1.00000
     50      -8.4843      1.00000
     51      -7.8723      1.00000
     52      -7.8533      1.00000
     53      -7.8514      1.00000
     54      -7.7617      1.00000
     55      -7.2965      1.00000
     56      -7.2948      1.00000
     57      -7.1295      1.00000
     58      -7.1288      1.00000
     59      -7.1228      1.00000
     60      -6.9208      1.00000
     61      -6.7337      1.00000
     62      -6.7272      1.00000
     63      -6.6852      1.00000
     64      -6.6208      1.00000
     65      -6.6062      1.00000
     66      -6.6043      1.00000
     67      -6.5911      1.00000
     68      -6.4539      1.00000
     69      -6.4199      1.00000
     70      -6.3983      1.00000
     71      -6.3214      1.00000
     72      -6.3083      1.00000
     73      -6.2893      1.00000
     74      -6.2480      1.00000
     75      -6.2099      1.00000
     76      -6.0864      1.00000
     77      -6.0325      1.00000
     78      -5.9586      1.00000
     79      -5.9479      1.00000
     80      -5.8599      1.00000
     81      -1.0663      1.00000
     82      -0.9714      1.00000
     83      -0.5543      1.00000
     84      -0.3439      1.00000
     85      -0.1221      1.00000
     86       0.0478      1.00000
     87       0.0483      1.00000
     88       0.1577      1.00000
     89       0.1951      1.00000
     90       0.2363      1.00000
     91       0.2572      1.00000
     92       0.3010      1.00000
     93       0.3796      1.00000
     94       0.4302      1.00000
     95       0.4333      1.00000
     96       0.6392      1.00000
     97       0.7260      1.00000
     98       0.9313      1.00000
     99       1.0876      1.00000
    100       1.0930      1.00000
    101       1.1012      1.00000
    102       1.1802      1.00000
    103       1.3374      1.00000
    104       1.3396      1.00000
    105       1.3559      1.00000
    106       1.4284      1.00000
    107       1.4560      1.00000
    108       1.4928      1.00000
    109       1.5425      1.00000
    110       1.5935      1.00000
    111       1.7120      1.00000
    112       1.7863      1.00000
    113       1.8245      1.00000
    114       1.8298      1.00000
    115       1.8339      1.00000
    116       1.8573      1.00000
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    120       2.0593      1.00000
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    128       2.4905      1.00000
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    143       2.9564      1.00000
    144       3.0075      1.00000
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    150       3.2690      1.00000
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    175       4.8337      1.00000
    176       4.8587      1.00000
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    182       5.3208      1.00000
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    192       5.5223      1.00000
    193       5.5235      1.00000
    194       5.5381      1.00000
    195       5.5484      1.00000
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    197       5.5928      1.00000
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    200       5.6270      1.00000
    201       5.6303      1.00000
    202       5.6451      1.00000
    203       5.6505      1.00000
    204       5.6790      1.00000
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    206       5.7065      1.00000
    207       5.7102      1.00000
    208       5.7395      1.00000
    209       5.7769      1.00000
    210       5.7897      1.00000
    211       5.8250      1.00000
    212       5.8575      1.00000
    213       5.9030      1.00000
    214       5.9036      1.00000
    215       5.9461      1.00000
    216       5.9763      1.00000
    217       6.0914      1.00000
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    219       6.1314      1.00000
    220       6.1401      1.00000
    221       6.1918      1.00000
    222       6.2430      1.00000
    223       6.2908      1.00000
    224       6.2982      1.00000
    225       6.4174      1.00000
    226       6.6547      1.00000
    227       6.7633      1.11182
    228       6.7888      0.96067
    229       7.0000      0.14287
    230       7.0312      0.09675
    231       7.0709      0.02487
    232       7.1465      0.00593
    233       7.1877      0.00007
    234       7.1958      0.00000
    235       7.2976      0.00000
    236       7.3602      0.00000
    237       7.3787      0.00000
    238       7.4382      0.00000
    239       7.4589      0.00000
    240       7.5058      0.00000
    241       7.6008      0.00000
    242       7.6088      0.00000
    243       7.6195      0.00000
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    250       7.9935      0.00000
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    256       8.3535      0.00000
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    262      10.3190      0.00000
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    265      10.5305      0.00000
    266      10.7339      0.00000
    267      11.0811      0.00000
    268      11.1582      0.00000
    269      11.1686      0.00000
    270      11.5069      0.00000
    271      11.5320      0.00000
    272      11.5628      0.00000
    273      11.5996      0.00000
    274      11.8065      0.00000
    275      11.8143      0.00000
    276      11.9595      0.00000
    277      12.0593      0.00000
    278      12.1009      0.00000
    279      12.1719      0.00000
    280      12.3433      0.00000
    281      12.3504      0.00000
    282      12.6400      0.00000
    283      12.6920      0.00000
    284      12.7101      0.00000
    285      12.7108      0.00000
    286      12.7618      0.00000
    287      12.7760      0.00000
    288      12.7899      0.00000
    289      12.8295      0.00000
    290      12.8736      0.00000
    291      12.8970      0.00000
    292      13.0358      0.00000
    293      13.0681      0.00000
    294      13.1835      0.00000
    295      13.1894      0.00000
    296      13.2593      0.00000
    297      13.3130      0.00000
    298      13.3308      0.00000
    299      13.3435      0.00000
    300      13.4221      0.00000
    301      13.4637      0.00000
    302      13.5501      0.00000
    303      13.6058      0.00000
    304      13.6674      0.00000
    305      13.6736      0.00000
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    307      13.8176      0.00000
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    310      13.9544      0.00000
    311      14.0245      0.00000
    312      14.0421      0.00000
    313      14.1180      0.00000
    314      14.2293      0.00000
    315      14.2742      0.00000
    316      14.3266      0.00000
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    327      15.0972      0.00000
    328      15.1089      0.00000
    329      15.1396      0.00000
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    331      15.2640      0.00000
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    333      15.3472      0.00000
    334      15.4614      0.00000
    335      15.4700      0.00000
    336      15.4749      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.8873      1.00000
      2     -51.8873      1.00000
      3     -51.8371      1.00000
      4     -51.7804      1.00000
      5     -51.7804      1.00000
      6     -51.7804      1.00000
      7     -51.7750      1.00000
      8     -51.7750      1.00000
      9     -51.7750      1.00000
     10     -51.6840      1.00000
     11     -51.6830      1.00000
     12     -51.6830      1.00000
     13     -51.6810      1.00000
     14     -51.6809      1.00000
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    289      12.7966      0.00000
    290      12.7966      0.00000
    291      13.3515      0.00000
    292      13.3546      0.00000
    293      13.3546      0.00000
    294      13.3952      0.00000
    295      13.3952      0.00000
    296      13.4435      0.00000
    297      13.5276      0.00000
    298      13.5401      0.00000
    299      13.5947      0.00000
    300      13.7106      0.00000
    301      13.7106      0.00000
    302      13.7114      0.00000
    303      13.7114      0.00000
    304      13.8233      0.00000
    305      13.8233      0.00000
    306      13.9944      0.00000
    307      14.1229      0.00000
    308      14.5430      0.00000
    309      14.5430      0.00000
    310      14.6198      0.00000
    311      14.6527      0.00000
    312      14.6527      0.00000
    313      14.6566      0.00000
    314      14.6566      0.00000
    315      14.6949      0.00000
    316      14.6949      0.00000
    317      14.8462      0.00000
    318      14.8474      0.00000
    319      14.9623      0.00000
    320      14.9623      0.00000
    321      14.9903      0.00000
    322      15.1141      0.00000
    323      15.1829      0.00000
    324      15.1829      0.00000
    325      15.2922      0.00000
    326      15.2922      0.00000
    327      15.2958      0.00000
    328      15.5061      0.00000
    329      15.6088      0.00000
    330      15.6211      0.00000
    331      15.6211      0.00000
    332      15.6515      0.00000
    333      15.6515      0.00000
    334      15.9398      0.00000
    335      15.9630      0.00000
    336      15.9630      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6594      1.00000
      2     -51.6585      1.00000
      3     -51.6585      1.00000
      4     -51.6566      1.00000
      5     -51.6566      1.00000
      6     -51.6556      1.00000
      7     -51.6341      1.00000
      8     -51.6334      1.00000
      9     -51.6334      1.00000
     10     -51.6326      1.00000
     11     -51.6326      1.00000
     12     -51.6321      1.00000
     13     -51.6312      1.00000
     14     -51.6308      1.00000
     15     -51.6275      1.00000
     16     -51.6275      1.00000
     17     -51.6272      1.00000
     18     -51.6272      1.00000
     19     -51.6271      1.00000
     20     -51.6264      1.00000
     21     -51.6264      1.00000
     22     -51.6264      1.00000
     23     -51.6264      1.00000
     24     -51.6263      1.00000
     25     -51.6009      1.00000
     26     -51.6009      1.00000
     27     -51.6009      1.00000
     28     -51.6009      1.00000
     29     -51.5994      1.00000
     30     -51.5994      1.00000
     31     -51.5653      1.00000
     32     -51.5651      1.00000
     33     -51.5651      1.00000
     34     -51.5648      1.00000
     35     -51.5643      1.00000
     36     -51.5643      1.00000
     37     -51.5622      1.00000
     38     -51.5622      1.00000
     39     -51.5520      1.00000
     40     -51.1994      1.00000
     41     -51.1994      1.00000
     42     -51.1994      1.00000
     43     -51.1633      1.00000
     44     -51.1633      1.00000
     45     -51.1633      1.00000
     46     -50.7533      1.00000
     47     -50.7533      1.00000
     48     -50.7533      1.00000
     49      -8.7637      1.00000
     50      -7.9505      1.00000
     51      -7.8838      1.00000
     52      -7.8838      1.00000
     53      -7.8637      1.00000
     54      -7.7914      1.00000
     55      -7.7914      1.00000
     56      -7.1723      1.00000
     57      -6.9004      1.00000
     58      -6.9004      1.00000
     59      -6.8984      1.00000
     60      -6.8984      1.00000
     61      -6.8799      1.00000
     62      -6.7653      1.00000
     63      -6.7653      1.00000
     64      -6.7156      1.00000
     65      -6.7042      1.00000
     66      -6.7042      1.00000
     67      -6.4903      1.00000
     68      -6.4776      1.00000
     69      -6.4776      1.00000
     70      -6.4537      1.00000
     71      -6.3515      1.00000
     72      -6.3515      1.00000
     73      -6.1689      1.00000
     74      -6.1572      1.00000
     75      -6.1316      1.00000
     76      -6.1316      1.00000
     77      -6.0361      1.00000
     78      -5.9056      1.00000
     79      -5.9056      1.00000
     80      -5.8022      1.00000
     81      -1.5571      1.00000
     82      -0.7172      1.00000
     83      -0.4074      1.00000
     84      -0.2269      1.00000
     85      -0.2269      1.00000
     86       0.0902      1.00000
     87       0.0902      1.00000
     88       0.1286      1.00000
     89       0.1556      1.00000
     90       0.1556      1.00000
     91       0.4556      1.00000
     92       0.4556      1.00000
     93       0.4628      1.00000
     94       0.6410      1.00000
     95       0.6410      1.00000
     96       0.9107      1.00000
     97       0.9489      1.00000
     98       0.9489      1.00000
     99       1.0677      1.00000
    100       1.0700      1.00000
    101       1.0700      1.00000
    102       1.1408      1.00000
    103       1.1408      1.00000
    104       1.2167      1.00000
    105       1.2764      1.00000
    106       1.6323      1.00000
    107       1.6323      1.00000
    108       1.7896      1.00000
    109       1.7896      1.00000
    110       1.8797      1.00000
    111       1.9207      1.00000
    112       1.9461      1.00000
    113       1.9461      1.00000
    114       1.9546      1.00000
    115       1.9546      1.00000
    116       1.9945      1.00000
    117       2.0233      1.00000
    118       2.0233      1.00000
    119       2.0394      1.00000
    120       2.0507      1.00000
    121       2.0680      1.00000
    122       2.0680      1.00000
    123       2.1245      1.00000
    124       2.1641      1.00000
    125       2.1641      1.00000
    126       2.2165      1.00000
    127       2.2290      1.00000
    128       2.3431      1.00000
    129       2.3431      1.00000
    130       2.3665      1.00000
    131       2.3665      1.00000
    132       2.4850      1.00000
    133       2.4850      1.00000
    134       2.5949      1.00000
    135       2.5949      1.00000
    136       2.8733      1.00000
    137       2.8733      1.00000
    138       2.8977      1.00000
    139       2.9447      1.00000
    140       2.9709      1.00000
    141       2.9776      1.00000
    142       2.9794      1.00000
    143       2.9794      1.00000
    144       3.0584      1.00000
    145       3.0584      1.00000
    146       3.1252      1.00000
    147       3.1323      1.00000
    148       3.1323      1.00000
    149       3.1393      1.00000
    150       3.2017      1.00000
    151       3.2017      1.00000
    152       3.3333      1.00000
    153       3.3755      1.00000
    154       3.3755      1.00000
    155       3.3966      1.00000
    156       3.5245      1.00000
    157       3.5245      1.00000
    158       3.6407      1.00000
    159       3.7562      1.00000
    160       3.9642      1.00000
    161       3.9642      1.00000
    162       4.1444      1.00000
    163       4.1723      1.00000
    164       4.1723      1.00000
    165       4.1969      1.00000
    166       4.1969      1.00000
    167       4.2307      1.00000
    168       4.4863      1.00000
    169       4.5620      1.00000
    170       4.5620      1.00000
    171       4.6601      1.00000
    172       4.6601      1.00000
    173       4.7567      1.00000
    174       4.8270      1.00000
    175       4.8841      1.00000
    176       4.8841      1.00000
    177       5.1469      1.00000
    178       5.1698      1.00000
    179       5.1698      1.00000
    180       5.1752      1.00000
    181       5.1752      1.00000
    182       5.3340      1.00000
    183       5.3340      1.00000
    184       5.3949      1.00000
    185       5.4384      1.00000
    186       5.5426      1.00000
    187       5.5782      1.00000
    188       5.5782      1.00000
    189       5.6091      1.00000
    190       5.6259      1.00000
    191       5.6259      1.00000
    192       5.6272      1.00000
    193       5.6466      1.00000
    194       5.6466      1.00000
    195       5.6559      1.00000
    196       5.6559      1.00000
    197       5.7107      1.00000
    198       5.7253      1.00000
    199       5.7416      1.00000
    200       5.7416      1.00000
    201       5.7827      1.00000
    202       5.7827      1.00000
    203       5.7846      1.00000
    204       5.7979      1.00000
    205       5.8543      1.00000
    206       5.8543      1.00000
    207       5.9048      1.00000
    208       5.9128      1.00000
    209       5.9128      1.00000
    210       5.9672      1.00000
    211       5.9672      1.00000
    212       5.9720      1.00000
    213       5.9720      1.00000
    214       6.0802      1.00000
    215       6.0991      1.00000
    216       6.1821      1.00000
    217       6.2141      1.00000
    218       6.2141      1.00000
    219       6.2496      1.00000
    220       6.2496      1.00000
    221       6.3997      1.00000
    222       6.4586      1.00000
    223       6.4586      1.00000
    224       6.4720      1.00000
    225       6.5638      1.18162
    226       6.6441      1.08763
    227       6.6441      1.05078
    228       6.6759      0.75498
    229       6.7589      0.22870
    230       6.7589      0.21031
    231       6.8469      0.05617
    232       6.8469      0.04063
    233       6.8661      0.02217
    234       6.9892      0.00000
    235       7.0158      0.00000
    236       7.0158      0.00000
    237       8.0090      0.00000
    238       8.0090      0.00000
    239       8.0545      0.00000
    240       8.0545      0.00000
    241       8.0693      0.00000
    242       8.0850      0.00000
    243       8.1495      0.00000
    244       8.1495      0.00000
    245       8.1640      0.00000
    246       8.2129      0.00000
    247       8.2551      0.00000
    248       8.2551      0.00000
    249       8.2851      0.00000
    250       8.3029      0.00000
    251       8.3029      0.00000
    252       8.4265      0.00000
    253       8.4265      0.00000
    254       8.4670      0.00000
    255       8.4670      0.00000
    256       8.5128      0.00000
    257       8.7721      0.00000
    258       9.0936      0.00000
    259       9.3217      0.00000
    260       9.3217      0.00000
    261       9.8413      0.00000
    262      10.7731      0.00000
    263      10.7731      0.00000
    264      11.0382      0.00000
    265      11.0382      0.00000
    266      11.1788      0.00000
    267      11.2016      0.00000
    268      11.2201      0.00000
    269      11.2201      0.00000
    270      11.5034      0.00000
    271      11.5777      0.00000
    272      11.5777      0.00000
    273      11.6820      0.00000
    274      11.6820      0.00000
    275      11.8960      0.00000
    276      12.0151      0.00000
    277      12.1667      0.00000
    278      12.2333      0.00000
    279      12.2333      0.00000
    280      12.2427      0.00000
    281      12.2427      0.00000
    282      12.4408      0.00000
    283      12.5632      0.00000
    284      12.6096      0.00000
    285      12.6096      0.00000
    286      12.6597      0.00000
    287      12.7240      0.00000
    288      12.7240      0.00000
    289      12.9761      0.00000
    290      12.9761      0.00000
    291      12.9896      0.00000
    292      12.9896      0.00000
    293      13.0380      0.00000
    294      13.1251      0.00000
    295      13.1251      0.00000
    296      13.2146      0.00000
    297      13.2181      0.00000
    298      13.2181      0.00000
    299      13.3591      0.00000
    300      13.4077      0.00000
    301      13.4077      0.00000
    302      13.4377      0.00000
    303      13.5096      0.00000
    304      13.6838      0.00000
    305      13.6838      0.00000
    306      13.8396      0.00000
    307      13.8396      0.00000
    308      13.8430      0.00000
    309      14.3157      0.00000
    310      14.4440      0.00000
    311      14.4440      0.00000
    312      14.5404      0.00000
    313      14.5404      0.00000
    314      14.8430      0.00000
    315      14.8430      0.00000
    316      14.8612      0.00000
    317      14.8955      0.00000
    318      14.9416      0.00000
    319      14.9867      0.00000
    320      15.0085      0.00000
    321      15.0085      0.00000
    322      15.0252      0.00000
    323      15.0252      0.00000
    324      15.2475      0.00000
    325      15.3604      0.00000
    326      15.3643      0.00000
    327      15.4028      0.00000
    328      15.4028      0.00000
    329      15.4424      0.00000
    330      15.4424      0.00000
    331      15.5829      0.00000
    332      15.5829      0.00000
    333      15.5879      0.00000
    334      15.6357      0.00000
    335      15.6357      0.00000
    336      15.6423      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6594      1.00000
      2     -51.6585      1.00000
      3     -51.6585      1.00000
      4     -51.6566      1.00000
      5     -51.6566      1.00000
      6     -51.6556      1.00000
      7     -51.6339      1.00000
      8     -51.6336      1.00000
      9     -51.6334      1.00000
     10     -51.6327      1.00000
     11     -51.6326      1.00000
     12     -51.6321      1.00000
     13     -51.6310      1.00000
     14     -51.6309      1.00000
     15     -51.6277      1.00000
     16     -51.6275      1.00000
     17     -51.6272      1.00000
     18     -51.6271      1.00000
     19     -51.6268      1.00000
     20     -51.6266      1.00000
     21     -51.6264      1.00000
     22     -51.6264      1.00000
     23     -51.6263      1.00000
     24     -51.6263      1.00000
     25     -51.6009      1.00000
     26     -51.6009      1.00000
     27     -51.6009      1.00000
     28     -51.6009      1.00000
     29     -51.5994      1.00000
     30     -51.5994      1.00000
     31     -51.5653      1.00000
     32     -51.5651      1.00000
     33     -51.5651      1.00000
     34     -51.5648      1.00000
     35     -51.5643      1.00000
     36     -51.5643      1.00000
     37     -51.5622      1.00000
     38     -51.5622      1.00000
     39     -51.5520      1.00000
     40     -51.1994      1.00000
     41     -51.1994      1.00000
     42     -51.1994      1.00000
     43     -51.1633      1.00000
     44     -51.1633      1.00000
     45     -51.1633      1.00000
     46     -50.7533      1.00000
     47     -50.7533      1.00000
     48     -50.7533      1.00000
     49      -8.5522      1.00000
     50      -8.4734      1.00000
     51      -7.8685      1.00000
     52      -7.8471      1.00000
     53      -7.8448      1.00000
     54      -7.7568      1.00000
     55      -7.2929      1.00000
     56      -7.2927      1.00000
     57      -7.1216      1.00000
     58      -7.1163      1.00000
     59      -7.1069      1.00000
     60      -6.9136      1.00000
     61      -6.7236      1.00000
     62      -6.7217      1.00000
     63      -6.6761      1.00000
     64      -6.6168      1.00000
     65      -6.6021      1.00000
     66      -6.5961      1.00000
     67      -6.5799      1.00000
     68      -6.4424      1.00000
     69      -6.4153      1.00000
     70      -6.3953      1.00000
     71      -6.3132      1.00000
     72      -6.3023      1.00000
     73      -6.2827      1.00000
     74      -6.2296      1.00000
     75      -6.1924      1.00000
     76      -6.0675      1.00000
     77      -6.0090      1.00000
     78      -5.9501      1.00000
     79      -5.9159      1.00000
     80      -5.8575      1.00000
     81      -1.0460      1.00000
     82      -0.9419      1.00000
     83      -0.5322      1.00000
     84      -0.3283      1.00000
     85      -0.0679      1.00000
     86       0.0677      1.00000
     87       0.0705      1.00000
     88       0.1723      1.00000
     89       0.2077      1.00000
     90       0.2509      1.00000
     91       0.2705      1.00000
     92       0.3181      1.00000
     93       0.3976      1.00000
     94       0.4511      1.00000
     95       0.4533      1.00000
     96       0.6627      1.00000
     97       0.7450      1.00000
     98       0.9455      1.00000
     99       1.1121      1.00000
    100       1.1192      1.00000
    101       1.1525      1.00000
    102       1.1882      1.00000
    103       1.3595      1.00000
    104       1.3706      1.00000
    105       1.3980      1.00000
    106       1.4442      1.00000
    107       1.4748      1.00000
    108       1.5065      1.00000
    109       1.5697      1.00000
    110       1.6141      1.00000
    111       1.7475      1.00000
    112       1.8097      1.00000
    113       1.8385      1.00000
    114       1.8632      1.00000
    115       1.8702      1.00000
    116       1.8877      1.00000
    117       1.8987      1.00000
    118       1.9037      1.00000
    119       1.9603      1.00000
    120       2.1021      1.00000
    121       2.3303      1.00000
    122       2.3310      1.00000
    123       2.3490      1.00000
    124       2.3601      1.00000
    125       2.3724      1.00000
    126       2.4887      1.00000
    127       2.5194      1.00000
    128       2.5412      1.00000
    129       2.5523      1.00000
    130       2.5949      1.00000
    131       2.6025      1.00000
    132       2.6346      1.00000
    133       2.6719      1.00000
    134       2.6792      1.00000
    135       2.6821      1.00000
    136       2.7435      1.00000
    137       2.7875      1.00000
    138       2.8030      1.00000
    139       2.8166      1.00000
    140       2.9653      1.00000
    141       2.9683      1.00000
    142       2.9692      1.00000
    143       3.0277      1.00000
    144       3.0668      1.00000
    145       3.0679      1.00000
    146       3.1210      1.00000
    147       3.1241      1.00000
    148       3.1880      1.00000
    149       3.2524      1.00000
    150       3.3027      1.00000
    151       3.3468      1.00000
    152       3.3483      1.00000
    153       3.3695      1.00000
    154       3.3931      1.00000
    155       3.4414      1.00000
    156       3.4964      1.00000
    157       3.6794      1.00000
    158       3.6983      1.00000
    159       3.8831      1.00000
    160       3.8985      1.00000
    161       3.9365      1.00000
    162       4.0151      1.00000
    163       4.0774      1.00000
    164       4.1006      1.00000
    165       4.1177      1.00000
    166       4.1673      1.00000
    167       4.2678      1.00000
    168       4.2780      1.00000
    169       4.2857      1.00000
    170       4.2903      1.00000
    171       4.3557      1.00000
    172       4.3699      1.00000
    173       4.8043      1.00000
    174       4.8853      1.00000
    175       4.9257      1.00000
    176       4.9515      1.00000
    177       5.1121      1.00000
    178       5.1566      1.00000
    179       5.3093      1.00000
    180       5.3327      1.00000
    181       5.3651      1.00000
    182       5.3844      1.00000
    183       5.4201      1.00000
    184       5.4304      1.00000
    185       5.4371      1.00000
    186       5.4964      1.00000
    187       5.5148      1.00000
    188       5.5271      1.00000
    189       5.5555      1.00000
    190       5.5737      1.00000
    191       5.5760      1.00000
    192       5.5825      1.00000
    193       5.6163      1.00000
    194       5.6193      1.00000
    195       5.6206      1.00000
    196       5.6327      1.00000
    197       5.6731      1.00000
    198       5.7015      1.00000
    199       5.7078      1.00000
    200       5.7109      1.00000
    201       5.7153      1.00000
    202       5.7537      1.00000
    203       5.7744      1.00000
    204       5.7793      1.00000
    205       5.7970      1.00000
    206       5.8097      1.00000
    207       5.8487      1.00000
    208       5.8545      1.00000
    209       5.8885      1.00000
    210       5.9394      1.00000
    211       5.9434      1.00000
    212       6.0129      1.00000
    213       6.0131      1.00000
    214       6.0739      1.00000
    215       6.1006      1.00000
    216       6.1016      1.00000
    217       6.1896      1.00000
    218       6.2024      1.00000
    219       6.2205      1.00000
    220       6.2705      1.00000
    221       6.2756      1.00000
    222       6.3573      1.00000
    223       6.3813      1.00000
    224       6.4656      1.00000
    225       6.8388      0.60411
    226       6.8730      0.46057
    227       6.9027      0.32968
    228       6.9822      0.11389
    229       7.1997      0.00005
    230       7.2126     -0.00033
    231       7.2404     -0.00143
    232       7.3402     -0.00255
    233       7.3551     -0.00132
    234       7.3701      0.00000
    235       7.4759      0.00000
    236       7.4783      0.00000
    237       7.5202      0.00000
    238       7.5217      0.00000
    239       7.5950      0.00000
    240       7.6658      0.00000
    241       7.6826      0.00000
    242       7.7136      0.00000
    243       7.7423      0.00000
    244       7.7425      0.00000
    245       7.9584      0.00000
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    247       8.0308      0.00000
    248       8.0318      0.00000
    249       8.1112      0.00000
    250       8.2096      0.00000
    251       8.2119      0.00000
    252       8.2546      0.00000
    253       8.3123      0.00000
    254       8.3418      0.00000
    255       8.3579      0.00000
    256       8.3915      0.00000
    257       9.5971      0.00000
    258       9.6866      0.00000
    259      10.0236      0.00000
    260      10.0511      0.00000
    261      10.1871      0.00000
    262      10.3551      0.00000
    263      10.5043      0.00000
    264      10.5157      0.00000
    265      10.5624      0.00000
    266      10.7580      0.00000
    267      11.1297      0.00000
    268      11.2000      0.00000
    269      11.2786      0.00000
    270      11.5566      0.00000
    271      11.5692      0.00000
    272      11.6491      0.00000
    273      11.6540      0.00000
    274      11.8418      0.00000
    275      11.8608      0.00000
    276      12.0401      0.00000
    277      12.1079      0.00000
    278      12.1400      0.00000
    279      12.2034      0.00000
    280      12.3896      0.00000
    281      12.3994      0.00000
    282      12.6857      0.00000
    283      12.7199      0.00000
    284      12.7412      0.00000
    285      12.7820      0.00000
    286      12.7910      0.00000
    287      12.8122      0.00000
    288      12.8402      0.00000
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    290      12.8980      0.00000
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    292      13.0704      0.00000
    293      13.0938      0.00000
    294      13.2063      0.00000
    295      13.2252      0.00000
    296      13.3026      0.00000
    297      13.3486      0.00000
    298      13.3550      0.00000
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    300      13.4585      0.00000
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    305      13.7040      0.00000
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    307      13.8475      0.00000
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    309      13.9706      0.00000
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    314      14.2548      0.00000
    315      14.2959      0.00000
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    318      14.4153      0.00000
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    324      14.9466      0.00000
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    326      15.0008      0.00000
    327      15.1190      0.00000
    328      15.1222      0.00000
    329      15.1691      0.00000
    330      15.2692      0.00000
    331      15.2895      0.00000
    332      15.3284      0.00000
    333      15.3688      0.00000
    334      15.4855      0.00000
    335      15.4859      0.00000
    336      15.4951      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
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      2     -51.6585      1.00000
      3     -51.6585      1.00000
      4     -51.6566      1.00000
      5     -51.6566      1.00000
      6     -51.6556      1.00000
      7     -51.6339      1.00000
      8     -51.6336      1.00000
      9     -51.6334      1.00000
     10     -51.6327      1.00000
     11     -51.6326      1.00000
     12     -51.6321      1.00000
     13     -51.6309      1.00000
     14     -51.6309      1.00000
     15     -51.6277      1.00000
     16     -51.6275      1.00000
     17     -51.6272      1.00000
     18     -51.6271      1.00000
     19     -51.6268      1.00000
     20     -51.6266      1.00000
     21     -51.6264      1.00000
     22     -51.6264      1.00000
     23     -51.6263      1.00000
     24     -51.6263      1.00000
     25     -51.6009      1.00000
     26     -51.6009      1.00000
     27     -51.6009      1.00000
     28     -51.6009      1.00000
     29     -51.5994      1.00000
     30     -51.5994      1.00000
     31     -51.5653      1.00000
     32     -51.5651      1.00000
     33     -51.5651      1.00000
     34     -51.5648      1.00000
     35     -51.5643      1.00000
     36     -51.5643      1.00000
     37     -51.5622      1.00000
     38     -51.5622      1.00000
     39     -51.5520      1.00000
     40     -51.1994      1.00000
     41     -51.1994      1.00000
     42     -51.1994      1.00000
     43     -51.1633      1.00000
     44     -51.1633      1.00000
     45     -51.1633      1.00000
     46     -50.7533      1.00000
     47     -50.7533      1.00000
     48     -50.7533      1.00000
     49      -8.3931      1.00000
     50      -8.2651      1.00000
     51      -8.2635      1.00000
     52      -8.2580      1.00000
     53      -7.5097      1.00000
     54      -7.5023      1.00000
     55      -7.4979      1.00000
     56      -7.4435      1.00000
     57      -7.0906      1.00000
     58      -7.0763      1.00000
     59      -7.0363      1.00000
     60      -6.9485      1.00000
     61      -6.6427      1.00000
     62      -6.6371      1.00000
     63      -6.6213      1.00000
     64      -6.6083      1.00000
     65      -6.5730      1.00000
     66      -6.5480      1.00000
     67      -6.4978      1.00000
     68      -6.4719      1.00000
     69      -6.4439      1.00000
     70      -6.4048      1.00000
     71      -6.3882      1.00000
     72      -6.3552      1.00000
     73      -6.3277      1.00000
     74      -6.2143      1.00000
     75      -6.1928      1.00000
     76      -6.0420      1.00000
     77      -6.0233      1.00000
     78      -5.9949      1.00000
     79      -5.9006      1.00000
     80      -5.8987      1.00000
     81      -0.7990      1.00000
     82      -0.6995      1.00000
     83      -0.6687      1.00000
     84      -0.4646      1.00000
     85      -0.2764      1.00000
     86      -0.2708      1.00000
     87      -0.2136      1.00000
     88       0.2524      1.00000
     89       0.3021      1.00000
     90       0.3569      1.00000
     91       0.4017      1.00000
     92       0.5501      1.00000
     93       0.6032      1.00000
     94       0.7080      1.00000
     95       0.7264      1.00000
     96       0.7431      1.00000
     97       0.8333      1.00000
     98       0.8679      1.00000
     99       0.9613      1.00000
    100       0.9687      1.00000
    101       1.0839      1.00000
    102       1.1361      1.00000
    103       1.1476      1.00000
    104       1.2343      1.00000
    105       1.2381      1.00000
    106       1.2464      1.00000
    107       1.2492      1.00000
    108       1.2890      1.00000
    109       1.3336      1.00000
    110       1.3800      1.00000
    111       1.5460      1.00000
    112       1.6042      1.00000
    113       1.8962      1.00000
    114       1.9634      1.00000
    115       1.9923      1.00000
    116       1.9988      1.00000
    117       2.0231      1.00000
    118       2.0933      1.00000
    119       2.1542      1.00000
    120       2.1923      1.00000
    121       2.2942      1.00000
    122       2.3834      1.00000
    123       2.4101      1.00000
    124       2.4310      1.00000
    125       2.4800      1.00000
    126       2.5726      1.00000
    127       2.5882      1.00000
    128       2.6204      1.00000
    129       2.6289      1.00000
    130       2.6819      1.00000
    131       2.7137      1.00000
    132       2.7159      1.00000
    133       2.7237      1.00000
    134       2.7340      1.00000
    135       2.7534      1.00000
    136       2.7677      1.00000
    137       2.7743      1.00000
    138       2.8289      1.00000
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    142       2.9006      1.00000
    143       2.9095      1.00000
    144       2.9654      1.00000
    145       3.0298      1.00000
    146       3.0689      1.00000
    147       3.1024      1.00000
    148       3.1227      1.00000
    149       3.2233      1.00000
    150       3.2302      1.00000
    151       3.2550      1.00000
    152       3.2888      1.00000
    153       3.3372      1.00000
    154       3.4021      1.00000
    155       3.5101      1.00000
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    157       3.7568      1.00000
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    161       3.9874      1.00000
    162       4.0140      1.00000
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    164       4.1244      1.00000
    165       4.1405      1.00000
    166       4.1954      1.00000
    167       4.2168      1.00000
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    169       4.2739      1.00000
    170       4.4277      1.00000
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    176       4.9843      1.00000
    177       5.1912      1.00000
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    179       5.2620      1.00000
    180       5.2770      1.00000
    181       5.3063      1.00000
    182       5.3645      1.00000
    183       5.3888      1.00000
    184       5.4604      1.00000
    185       5.4741      1.00000
    186       5.4790      1.00000
    187       5.4977      1.00000
    188       5.5169      1.00000
    189       5.5823      1.00000
    190       5.5941      1.00000
    191       5.5992      1.00000
    192       5.6047      1.00000
    193       5.6085      1.00000
    194       5.6331      1.00000
    195       5.6453      1.00000
    196       5.6531      1.00000
    197       5.6748      1.00000
    198       5.6782      1.00000
    199       5.6847      1.00000
    200       5.7135      1.00000
    201       5.7283      1.00000
    202       5.7427      1.00000
    203       5.7434      1.00000
    204       5.7643      1.00000
    205       5.7673      1.00000
    206       5.7941      1.00000
    207       5.8222      1.00000
    208       5.8238      1.00000
    209       5.8803      1.00000
    210       5.8994      1.00000
    211       5.9460      1.00000
    212       5.9608      1.00000
    213       5.9931      1.00000
    214       5.9957      1.00000
    215       6.0152      1.00000
    216       6.0533      1.00000
    217       6.0804      1.00000
    218       6.0982      1.00000
    219       6.1223      1.00000
    220       6.1585      1.00000
    221       6.2999      1.00000
    222       6.3004      1.00000
    223       6.3664      1.00000
    224       6.3823      1.00000
    225       7.1887     -0.02954
    226       7.2235     -0.08652
    227       7.2713     -0.10269
    228       7.3313     -0.07113
    229       7.3626     -0.01598
    230       7.3725     -0.01411
    231       7.4039     -0.00587
    232       7.4272     -0.00338
    233       7.4965     -0.00251
    234       7.5188      0.00000
    235       7.5235      0.00000
    236       7.5863      0.00000
    237       7.6320      0.00000
    238       7.6449      0.00000
    239       7.6581      0.00000
    240       7.6932      0.00000
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    242       7.7188      0.00000
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    250       7.9044      0.00000
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    253       8.1541      0.00000
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    255       8.2504      0.00000
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    266      10.7238      0.00000
    267      10.7304      0.00000
    268      10.8792      0.00000
    269      10.9542      0.00000
    270      10.9649      0.00000
    271      11.1292      0.00000
    272      11.1488      0.00000
    273      11.3898      0.00000
    274      11.7169      0.00000
    275      11.7412      0.00000
    276      11.9548      0.00000
    277      11.9800      0.00000
    278      12.0292      0.00000
    279      12.2217      0.00000
    280      12.2476      0.00000
    281      12.2693      0.00000
    282      12.5876      0.00000
    283      12.5947      0.00000
    284      12.5956      0.00000
    285      12.6889      0.00000
    286      12.7901      0.00000
    287      12.8394      0.00000
    288      12.8498      0.00000
    289      12.9432      0.00000
    290      12.9539      0.00000
    291      13.0483      0.00000
    292      13.0757      0.00000
    293      13.1902      0.00000
    294      13.3327      0.00000
    295      13.3361      0.00000
    296      13.3556      0.00000
    297      13.3760      0.00000
    298      13.4075      0.00000
    299      13.4143      0.00000
    300      13.4811      0.00000
    301      13.4993      0.00000
    302      13.5000      0.00000
    303      13.5305      0.00000
    304      13.5331      0.00000
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    306      13.7534      0.00000
    307      13.7672      0.00000
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    309      13.8132      0.00000
    310      13.9812      0.00000
    311      13.9940      0.00000
    312      14.1504      0.00000
    313      14.2325      0.00000
    314      14.3404      0.00000
    315      14.3740      0.00000
    316      14.5923      0.00000
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    318      14.6607      0.00000
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    327      15.3053      0.00000
    328      15.3540      0.00000
    329      15.4042      0.00000
    330      15.4472      0.00000
    331      15.4595      0.00000
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    333      15.5779      0.00000
    334      15.6681      0.00000
    335      15.6958      0.00000
    336      15.7797      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6594      1.00000
      2     -51.6585      1.00000
      3     -51.6585      1.00000
      4     -51.6566      1.00000
      5     -51.6566      1.00000
      6     -51.6556      1.00000
      7     -51.6341      1.00000
      8     -51.6334      1.00000
      9     -51.6334      1.00000
     10     -51.6326      1.00000
     11     -51.6326      1.00000
     12     -51.6321      1.00000
     13     -51.6311      1.00000
     14     -51.6309      1.00000
     15     -51.6276      1.00000
     16     -51.6276      1.00000
     17     -51.6272      1.00000
     18     -51.6272      1.00000
     19     -51.6271      1.00000
     20     -51.6264      1.00000
     21     -51.6264      1.00000
     22     -51.6263      1.00000
     23     -51.6263      1.00000
     24     -51.6263      1.00000
     25     -51.6009      1.00000
     26     -51.6009      1.00000
     27     -51.6009      1.00000
     28     -51.6009      1.00000
     29     -51.5994      1.00000
     30     -51.5994      1.00000
     31     -51.5653      1.00000
     32     -51.5651      1.00000
     33     -51.5651      1.00000
     34     -51.5648      1.00000
     35     -51.5643      1.00000
     36     -51.5643      1.00000
     37     -51.5622      1.00000
     38     -51.5622      1.00000
     39     -51.5520      1.00000
     40     -51.1994      1.00000
     41     -51.1994      1.00000
     42     -51.1994      1.00000
     43     -51.1633      1.00000
     44     -51.1633      1.00000
     45     -51.1633      1.00000
     46     -50.7533      1.00000
     47     -50.7533      1.00000
     48     -50.7533      1.00000
     49      -8.2979      1.00000
     50      -8.2783      1.00000
     51      -8.1784      1.00000
     52      -8.1784      1.00000
     53      -7.7720      1.00000
     54      -7.7720      1.00000
     55      -7.6641      1.00000
     56      -7.6111      1.00000
     57      -6.8249      1.00000
     58      -6.7826      1.00000
     59      -6.7774      1.00000
     60      -6.7774      1.00000
     61      -6.6283      1.00000
     62      -6.6283      1.00000
     63      -6.5735      1.00000
     64      -6.5735      1.00000
     65      -6.5617      1.00000
     66      -6.5617      1.00000
     67      -6.5059      1.00000
     68      -6.4605      1.00000
     69      -6.4605      1.00000
     70      -6.4603      1.00000
     71      -6.4166      1.00000
     72      -6.4166      1.00000
     73      -6.3775      1.00000
     74      -6.2795      1.00000
     75      -6.2795      1.00000
     76      -6.0665      1.00000
     77      -6.0232      1.00000
     78      -6.0232      1.00000
     79      -5.9324      1.00000
     80      -5.9298      1.00000
     81      -0.7368      1.00000
     82      -0.6067      1.00000
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     84      -0.4954      1.00000
     85      -0.3754      1.00000
     86      -0.3754      1.00000
     87      -0.0247      1.00000
     88       0.2328      1.00000
     89       0.3817      1.00000
     90       0.3817      1.00000
     91       0.4957      1.00000
     92       0.4957      1.00000
     93       0.5189      1.00000
     94       0.5289      1.00000
     95       0.5408      1.00000
     96       0.5408      1.00000
     97       0.8450      1.00000
     98       0.9540      1.00000
     99       0.9540      1.00000
    100       1.0062      1.00000
    101       1.1003      1.00000
    102       1.1003      1.00000
    103       1.1087      1.00000
    104       1.1087      1.00000
    105       1.1780      1.00000
    106       1.1780      1.00000
    107       1.3890      1.00000
    108       1.4589      1.00000
    109       1.7711      1.00000
    110       1.7711      1.00000
    111       1.8031      1.00000
    112       1.8041      1.00000
    113       1.8181      1.00000
    114       1.8181      1.00000
    115       2.0014      1.00000
    116       2.0186      1.00000
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    118       2.0212      1.00000
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    120       2.0250      1.00000
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    124       2.3823      1.00000
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    126       2.4882      1.00000
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    128       2.5286      1.00000
    129       2.5286      1.00000
    130       2.5344      1.00000
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    132       2.6053      1.00000
    133       2.6053      1.00000
    134       2.6326      1.00000
    135       2.6458      1.00000
    136       2.6684      1.00000
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    138       2.8343      1.00000
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    140       2.8382      1.00000
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    144       3.0336      1.00000
    145       3.0658      1.00000
    146       3.0658      1.00000
    147       3.0681      1.00000
    148       3.0857      1.00000
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    150       3.1207      1.00000
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    160       3.8518      1.00000
    161       3.8518      1.00000
    162       4.0762      1.00000
    163       4.0762      1.00000
    164       4.3844      1.00000
    165       4.4172      1.00000
    166       4.5012      1.00000
    167       4.5818      1.00000
    168       4.5818      1.00000
    169       4.8474      1.00000
    170       4.8919      1.00000
    171       4.9307      1.00000
    172       4.9307      1.00000
    173       4.9994      1.00000
    174       4.9994      1.00000
    175       5.0385      1.00000
    176       5.0385      1.00000
    177       5.2145      1.00000
    178       5.2145      1.00000
    179       5.2206      1.00000
    180       5.2206      1.00000
    181       5.2298      1.00000
    182       5.2393      1.00000
    183       5.3072      1.00000
    184       5.3072      1.00000
    185       5.3503      1.00000
    186       5.3503      1.00000
    187       5.3972      1.00000
    188       5.4042      1.00000
    189       5.5432      1.00000
    190       5.5572      1.00000
    191       5.5572      1.00000
    192       5.5826      1.00000
    193       5.5826      1.00000
    194       5.6054      1.00000
    195       5.6194      1.00000
    196       5.6194      1.00000
    197       5.6448      1.00000
    198       5.6792      1.00000
    199       5.6916      1.00000
    200       5.6916      1.00000
    201       5.7352      1.00000
    202       5.7436      1.00000
    203       5.7931      1.00000
    204       5.7931      1.00000
    205       5.8324      1.00000
    206       5.8324      1.00000
    207       5.8546      1.00000
    208       5.8546      1.00000
    209       5.8583      1.00000
    210       5.9365      1.00000
    211       5.9365      1.00000
    212       5.9420      1.00000
    213       5.9461      1.00000
    214       5.9461      1.00000
    215       5.9889      1.00000
    216       6.0093      1.00000
    217       6.0400      1.00000
    218       6.0400      1.00000
    219       6.0485      1.00000
    220       6.0485      1.00000
    221       6.1054      1.00000
    222       6.2232      1.00000
    223       6.2232      1.00000
    224       6.2302      1.00000
    225       7.2048     -0.02944
    226       7.2048     -0.04832
    227       7.2233     -0.04550
    228       7.3574     -0.05573
    229       7.3574     -0.01700
    230       7.4246     -0.01959
    231       7.4254     -0.00691
    232       7.4448     -0.00468
    233       7.4448     -0.00240
    234       7.5412      0.00000
    235       7.5412      0.00000
    236       7.5853      0.00000
    237       7.6091      0.00000
    238       7.6091      0.00000
    239       7.6878      0.00000
    240       7.6878      0.00000
    241       7.6976      0.00000
    242       7.7476      0.00000
    243       7.7476      0.00000
    244       7.7599      0.00000
    245       7.8896      0.00000
    246       7.8896      0.00000
    247       7.9699      0.00000
    248       8.0447      0.00000
    249       8.1988      0.00000
    250       8.1988      0.00000
    251       8.2190      0.00000
    252       8.2629      0.00000
    253       8.2629      0.00000
    254       8.3366      0.00000
    255       8.3506      0.00000
    256       8.3506      0.00000
    257       9.2518      0.00000
    258       9.6389      0.00000
    259       9.6389      0.00000
    260       9.9747      0.00000
    261      10.0951      0.00000
    262      10.2094      0.00000
    263      10.2094      0.00000
    264      10.3090      0.00000
    265      10.3593      0.00000
    266      10.3593      0.00000
    267      10.5308      0.00000
    268      10.8730      0.00000
    269      10.8730      0.00000
    270      10.9539      0.00000
    271      10.9539      0.00000
    272      11.1861      0.00000
    273      11.3752      0.00000
    274      11.3752      0.00000
    275      11.6596      0.00000
    276      11.6596      0.00000
    277      11.7076      0.00000
    278      11.7571      0.00000
    279      11.8498      0.00000
    280      11.9981      0.00000
    281      12.1066      0.00000
    282      12.1066      0.00000
    283      12.1197      0.00000
    284      12.1197      0.00000
    285      12.3850      0.00000
    286      12.4382      0.00000
    287      12.6755      0.00000
    288      12.6755      0.00000
    289      12.8247      0.00000
    290      12.8247      0.00000
    291      13.3721      0.00000
    292      13.4238      0.00000
    293      13.4238      0.00000
    294      13.4304      0.00000
    295      13.4304      0.00000
    296      13.4690      0.00000
    297      13.5386      0.00000
    298      13.6051      0.00000
    299      13.6098      0.00000
    300      13.7259      0.00000
    301      13.7259      0.00000
    302      13.7343      0.00000
    303      13.7343      0.00000
    304      13.8760      0.00000
    305      13.8760      0.00000
    306      14.0226      0.00000
    307      14.1529      0.00000
    308      14.5802      0.00000
    309      14.5802      0.00000
    310      14.6353      0.00000
    311      14.6698      0.00000
    312      14.6698      0.00000
    313      14.6886      0.00000
    314      14.6886      0.00000
    315      14.7241      0.00000
    316      14.7241      0.00000
    317      14.8726      0.00000
    318      14.8744      0.00000
    319      14.9816      0.00000
    320      14.9816      0.00000
    321      15.0291      0.00000
    322      15.1401      0.00000
    323      15.2409      0.00000
    324      15.2409      0.00000
    325      15.3047      0.00000
    326      15.3109      0.00000
    327      15.3109      0.00000
    328      15.5349      0.00000
    329      15.6222      0.00000
    330      15.6546      0.00000
    331      15.6546      0.00000
    332      15.6848      0.00000
    333      15.6848      0.00000
    334      15.9790      0.00000
    335      15.9864      0.00000
    336      15.9864      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.503  14.495  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 14.495  24.709  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.001  -0.001   5.731   0.000   0.000  16.469   0.001   0.000
 -0.001  -0.001   0.000   5.731   0.000   0.001  16.469   0.000
 -0.001  -0.001   0.000   0.000   5.731   0.000   0.000  16.469
 pseudopotential strength for first ion, spin component:           2
  8.502  14.493  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 14.493  24.707  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.000  -0.001   5.731   0.000   0.000  16.467   0.000   0.000
 -0.000  -0.001   0.000   5.731   0.000   0.000  16.467   0.000
 -0.001  -0.001   0.000   0.000   5.731   0.000   0.000  16.467
 total augmentation occupancy for first ion, spin component:           1
  3.672  -1.019   0.015   0.015   0.008  -0.002  -0.002  -0.001
 -1.019   0.338  -0.004  -0.004   0.001   0.001   0.001   0.000
  0.015  -0.004   1.211  -0.027  -0.023  -0.086   0.002   0.002
  0.015  -0.004  -0.027   1.211  -0.023   0.002  -0.086   0.002
  0.008   0.001  -0.023  -0.023   1.220   0.002   0.002  -0.087
 -0.002   0.001  -0.086   0.002   0.002   0.007  -0.000  -0.000
 -0.002   0.001   0.002  -0.086   0.002  -0.000   0.007  -0.000
 -0.001   0.000   0.002   0.002  -0.087  -0.000  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.020  -0.008  -0.003  -0.003   0.001   0.000   0.000  -0.000
 -0.008   0.004  -0.001  -0.001   0.001   0.000   0.000  -0.000
 -0.003  -0.001   0.009   0.002  -0.003  -0.000  -0.000   0.000
 -0.003  -0.001   0.002   0.009  -0.003  -0.000  -0.000   0.000
  0.001   0.001  -0.003  -0.003   0.011   0.000   0.000  -0.001
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.388   0.358   0.000   0.747
    2        0.388   0.358   0.000   0.747
    3        0.387   0.360   0.000   0.747
    4        0.388   0.360   0.000   0.747
    5        0.388   0.360   0.000   0.747
    6        0.387   0.360   0.000   0.747
    7        0.382   0.315   0.000   0.697
    8        0.422   6.533   7.372  14.328
    9        0.420   6.521   7.393  14.334
   10        0.420   6.521   7.388  14.329
   11        0.416   6.518   7.424  14.358
   12        0.394   6.457   7.386  14.238
   13        0.420   6.521   7.388  14.329
   14        0.422   6.532   7.422  14.376
   15        0.419   6.521   7.475  14.415
   16        0.420   6.521   7.393  14.334
   17        0.422   6.532   7.444  14.398
   18        0.422   6.533   7.372  14.328
   19        0.393   6.462   7.379  14.234
   20        0.422   6.532   7.422  14.376
   21        0.422   6.532   7.444  14.398
   22        0.419   6.521   7.475  14.415
   23        0.392   6.466   7.455  14.313
   24        1.343   2.342   0.000   3.685
   25        1.328   2.384   0.000   3.712
   26        1.358   2.300   0.000   3.658
   27        1.328   2.378   0.000   3.706
   28        1.342   2.337   0.000   3.679
   29        1.328   2.383   0.000   3.711
   30        1.344   2.361   0.000   3.704
   31        1.358   2.300   0.000   3.658
   32        1.326   2.388   0.000   3.715
   33        1.327   2.389   0.000   3.715
   34        1.326   2.388   0.000   3.714
   35        1.328   2.387   0.000   3.715
   36        1.328   2.378   0.000   3.706
   37        1.343   2.342   0.000   3.685
   38        1.330   2.386   0.000   3.715
   39        1.326   2.388   0.000   3.714
   40        1.328   2.383   0.000   3.711
   41        1.327   2.388   0.000   3.715
   42        1.327   2.390   0.000   3.716
   43        1.342   2.337   0.000   3.679
   44        1.328   2.387   0.000   3.715
   45        1.326   2.388   0.000   3.715
   46        1.328   2.394   0.000   3.722
   47        1.327   2.390   0.000   3.716
   48        1.328   2.393   0.000   3.721
   49        1.327   2.388   0.000   3.715
   50        1.328   2.384   0.000   3.712
   51        1.327   2.389   0.000   3.715
   52        1.344   2.361   0.000   3.704
   53        1.330   2.386   0.000   3.715
   54        1.328   2.393   0.000   3.721
   55        1.328   2.394   0.000   3.722
--------------------------------------------------
tot         51.986 182.671 118.633 353.289
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.002   0.003   0.000   0.005
    2        0.002   0.003   0.000   0.005
    3        0.001   0.003   0.000   0.004
    4        0.002   0.004   0.000   0.006
    5        0.002   0.004   0.000   0.006
    6        0.001   0.003   0.000   0.004
    7        0.019   0.027   0.000   0.046
    8       -0.000   0.000   0.016   0.016
    9       -0.000   0.000   0.039   0.039
   10       -0.000   0.000   0.050   0.050
   11        0.001   0.001   0.257   0.259
   12        0.004   0.005   0.552   0.561
   13       -0.000   0.000   0.050   0.050
   14       -0.000  -0.000   0.022   0.021
   15       -0.000   0.000   0.061   0.061
   16       -0.000   0.000   0.039   0.039
   17       -0.000  -0.000   0.041   0.040
   18       -0.000   0.000   0.016   0.016
   19        0.004   0.007   0.546   0.556
   20       -0.000  -0.000   0.022   0.021
   21       -0.000  -0.000   0.041   0.040
   22       -0.000   0.000   0.061   0.061
   23        0.004   0.008   0.635   0.648
   24        0.006   0.007   0.000   0.014
   25        0.002  -0.002   0.000   0.000
   26        0.000  -0.005   0.000  -0.004
   27        0.003  -0.006   0.000  -0.002
   28        0.005   0.004   0.000   0.008
   29        0.003  -0.002   0.000   0.001
   30        0.007   0.022   0.000   0.029
   31        0.000  -0.005   0.000  -0.004
   32        0.003  -0.005   0.000  -0.003
   33        0.002  -0.006   0.000  -0.004
   34        0.002  -0.005   0.000  -0.003
   35        0.001  -0.000   0.000   0.001
   36        0.003  -0.006   0.000  -0.002
   37        0.006   0.007   0.000   0.014
   38        0.001  -0.001   0.000   0.000
   39        0.002  -0.005   0.000  -0.003
   40        0.003  -0.002   0.000   0.001
   41        0.000  -0.000   0.000   0.000
   42        0.003  -0.006   0.000  -0.003
   43        0.005   0.004   0.000   0.008
   44        0.001  -0.000   0.000   0.001
   45        0.003  -0.005   0.000  -0.003
   46        0.003  -0.003   0.000   0.001
   47        0.003  -0.006   0.000  -0.003
   48        0.003  -0.003   0.000   0.000
   49        0.000  -0.000   0.000   0.000
   50        0.002  -0.002   0.000   0.000
   51        0.002  -0.006   0.000  -0.004
   52        0.007   0.022   0.000   0.029
   53        0.001  -0.001   0.000   0.000
   54        0.003  -0.003   0.000   0.000
   55        0.003  -0.003   0.000   0.001
--------------------------------------------------
tot          0.129   0.047   2.447   2.623
 
    CHARGE:  cpu time    0.5058: real time    0.5088
    FORLOC:  cpu time    0.0127: real time    0.0127
    FORNL :  cpu time    2.0973: real time    2.1100
    STRESS:  cpu time    6.1976: real time    6.2370
    FORCOR:  cpu time    0.0870: real time    0.0875
    FORHAR:  cpu time    0.0203: real time    0.0204
    MIXING:  cpu time    0.0036: real time    0.0037
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1269.90712  1269.90712  1269.90712
  Ewald   -9886.05619 -9886.05619 -9886.05619   309.48556  -309.48556   309.48556
  Hartree  7591.64657  7591.64657  7591.64657   201.38128  -201.38128   201.38128
  E(xc)   -2320.52524 -2320.52524 -2320.52524     0.18598    -0.18598     0.18598
  Local   -5085.61183 -5085.61183 -5085.61183  -504.69820   504.69820  -504.69820
  n-local  1920.92409  1925.87988  1930.71034     0.74181    -0.25889     0.41195
  augment  1768.74171  1768.74171  1768.74171    -1.68270     1.68270    -1.68270
  Kinetic  4724.16153  4739.85241  4744.61242    -6.57093     7.89877    -7.39325
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.14903     0.14903     0.14903    -2.14485     2.14485    -2.14485
  in kB       0.26964     0.26964     0.26964    -3.88082     3.88082    -3.88082
  external pressure =        0.27 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      885.49
      direct lattice vectors                 reciprocal lattice vectors
     9.602725095  0.000000000  0.000000000     0.104137106  0.000000000  0.000000000
     0.000000000  9.602725095  0.000000000     0.000000000  0.104137106  0.000000000
     0.000000000  0.000000000  9.602725095     0.000000000  0.000000000  0.104137106

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.219E+01 -.132E+01 -.132E+01   0.238E+01 0.149E+01 0.149E+01   -.195E+00 -.188E+00 -.188E+00   0.770E-04 0.475E-04 0.475E-04
   0.219E+01 0.132E+01 0.132E+01   -.238E+01 -.149E+01 -.149E+01   0.195E+00 0.188E+00 0.188E+00   -.770E-04 -.475E-04 -.475E-04
   0.132E+01 -.132E+01 0.219E+01   -.149E+01 0.149E+01 -.238E+01   0.188E+00 -.188E+00 0.195E+00   -.475E-04 0.475E-04 -.770E-04
   0.132E+01 0.219E+01 -.132E+01   -.149E+01 -.238E+01 0.149E+01   0.188E+00 0.195E+00 -.188E+00   -.475E-04 -.770E-04 0.475E-04
   -.132E+01 -.219E+01 0.132E+01   0.149E+01 0.238E+01 -.149E+01   -.188E+00 -.195E+00 0.188E+00   0.475E-04 0.770E-04 -.475E-04
   -.132E+01 0.132E+01 -.219E+01   0.149E+01 -.149E+01 0.238E+01   -.188E+00 0.188E+00 -.195E+00   0.475E-04 -.475E-04 0.770E-04
   -.166E-12 0.821E-12 -.106E-11   -.534E-13 -.151E-13 0.977E-14   -.301E-27 0.493E-26 -.912E-27   0.779E-13 0.143E-12 0.291E-12
   0.920E-07 0.246E+02 -.246E+02   -.254E-12 -.233E+02 0.233E+02   0.181E-19 -.130E+01 0.130E+01   -.298E-12 0.383E-03 -.383E-03
   -.361E+02 -.151E+02 0.361E+02   0.362E+02 0.125E+02 -.362E+02   -.142E+00 0.261E+01 0.142E+00   0.495E-03 -.118E-03 -.495E-03
   0.361E+02 -.361E+02 0.151E+02   -.362E+02 0.362E+02 -.125E+02   0.142E+00 -.142E+00 -.261E+01   -.495E-03 0.495E-03 0.118E-03
   -.970E-11 0.412E-10 0.617E-11   0.200E-13 -.173E-13 0.284E-13   0.303E-25 -.543E-26 -.659E-28   0.120E-12 -.413E-12 -.183E-11
   0.308E-11 -.578E-12 0.195E-10   0.107E-12 -.131E-13 0.426E-13   -.358E-26 -.149E-25 0.788E-26   -.133E-11 -.192E-12 -.196E-11
   -.361E+02 0.361E+02 -.151E+02   0.362E+02 -.362E+02 0.125E+02   -.142E+00 0.142E+00 0.261E+01   0.495E-03 -.495E-03 -.118E-03
   -.246E+02 0.486E-07 -.246E+02   0.233E+02 -.320E-13 0.233E+02   0.130E+01 -.122E-18 0.130E+01   -.383E-03 0.135E-11 -.383E-03
   0.151E+02 0.361E+02 0.361E+02   -.125E+02 -.362E+02 -.362E+02   -.261E+01 0.142E+00 0.142E+00   0.118E-03 -.495E-03 -.495E-03
   0.361E+02 0.151E+02 -.361E+02   -.362E+02 -.125E+02 0.362E+02   0.142E+00 -.261E+01 -.142E+00   -.495E-03 0.118E-03 0.495E-03
   -.246E+02 -.246E+02 0.139E-04   0.233E+02 0.233E+02 -.497E-13   0.130E+01 0.130E+01 0.388E-18   -.383E-03 -.383E-03 0.226E-11
   -.920E-07 -.246E+02 0.246E+02   0.395E-13 0.233E+02 -.233E+02   -.202E-19 0.130E+01 -.130E+01   -.188E-12 -.383E-03 0.383E-03
   0.301E-11 0.312E-11 0.175E-10   0.886E-13 0.220E-13 -.959E-13   0.210E-26 0.606E-25 0.210E-25   -.630E-12 -.849E-12 0.556E-12
   0.246E+02 -.486E-07 0.246E+02   -.233E+02 -.105E-12 -.233E+02   -.130E+01 0.452E-19 -.130E+01   0.383E-03 -.387E-12 0.383E-03
   0.246E+02 0.246E+02 -.139E-04   -.233E+02 -.233E+02 -.426E-13   -.130E+01 -.130E+01 0.224E-18   0.383E-03 0.383E-03 0.955E-12
   -.151E+02 -.361E+02 -.361E+02   0.125E+02 0.362E+02 0.362E+02   0.261E+01 -.142E+00 -.142E+00   -.118E-03 0.495E-03 0.495E-03
   0.798E-11 0.305E-10 0.349E-10   0.178E-14 0.153E-12 0.853E-13   0.400E-25 0.547E-26 -.468E-26   -.752E-12 0.110E-11 0.270E-11
   -.211E+03 -.159E+03 0.211E+03   0.213E+03 0.159E+03 -.213E+03   -.207E+01 -.697E+00 0.207E+01   0.749E-04 -.132E-04 -.749E-04
   0.194E+03 -.194E+03 0.199E+03   -.194E+03 0.194E+03 -.199E+03   0.333E-01 -.333E-01 -.185E+00   0.109E-03 -.109E-03 -.276E-03
   0.219E+03 -.219E+03 -.219E+03   -.222E+03 0.222E+03 0.222E+03   0.330E+01 -.330E+01 -.330E+01   -.243E-03 0.243E-03 0.243E-03
   -.199E+03 -.194E+03 -.194E+03   0.199E+03 0.194E+03 0.194E+03   0.185E+00 -.333E-01 -.333E-01   0.276E-03 -.109E-03 -.109E-03
   -.211E+03 0.211E+03 -.159E+03   0.213E+03 -.213E+03 0.159E+03   -.207E+01 0.207E+01 -.697E+00   0.749E-04 -.749E-04 -.132E-04
   0.194E+03 0.199E+03 -.194E+03   -.194E+03 -.199E+03 0.194E+03   0.333E-01 -.185E+00 -.333E-01   0.109E-03 -.276E-03 -.109E-03
   0.159E+03 0.211E+03 0.211E+03   -.159E+03 -.213E+03 -.213E+03   0.697E+00 0.207E+01 0.207E+01   0.132E-04 -.749E-04 -.749E-04
   -.219E+03 0.219E+03 0.219E+03   0.222E+03 -.222E+03 -.222E+03   -.330E+01 0.330E+01 0.330E+01   0.243E-03 -.243E-03 -.243E-03
   -.184E+03 -.179E+03 0.193E+03   0.184E+03 0.179E+03 -.193E+03   -.456E-01 0.309E+00 -.331E+00   0.105E-03 -.358E-03 -.715E-04
   -.179E+03 -.193E+03 -.184E+03   0.179E+03 0.193E+03 0.184E+03   0.309E+00 0.331E+00 -.456E-01   -.358E-03 0.715E-04 0.105E-03
   -.184E+03 0.193E+03 -.179E+03   0.184E+03 -.193E+03 0.179E+03   -.456E-01 -.331E+00 0.309E+00   0.105E-03 -.715E-04 -.358E-03
   -.186E+03 0.189E+03 0.186E+03   0.186E+03 -.188E+03 -.186E+03   -.214E+00 -.711E+00 0.214E+00   -.179E-03 -.135E-03 0.179E-03
   0.199E+03 0.194E+03 0.194E+03   -.199E+03 -.194E+03 -.194E+03   -.185E+00 0.333E-01 0.333E-01   -.276E-03 0.109E-03 0.109E-03
   0.211E+03 0.159E+03 -.211E+03   -.213E+03 -.159E+03 0.213E+03   0.207E+01 0.697E+00 -.207E+01   -.749E-04 0.132E-04 0.749E-04
   0.189E+03 -.186E+03 -.186E+03   -.188E+03 0.186E+03 0.186E+03   -.711E+00 -.214E+00 -.214E+00   -.135E-03 -.179E-03 -.179E-03
   0.184E+03 -.193E+03 0.179E+03   -.184E+03 0.193E+03 -.179E+03   0.456E-01 0.331E+00 -.309E+00   -.105E-03 0.715E-04 0.358E-03
   -.194E+03 -.199E+03 0.194E+03   0.194E+03 0.199E+03 -.194E+03   -.333E-01 0.185E+00 0.333E-01   -.109E-03 0.276E-03 0.109E-03
   -.186E+03 0.186E+03 0.189E+03   0.186E+03 -.186E+03 -.188E+03   -.214E+00 0.214E+00 -.711E+00   -.179E-03 0.179E-03 -.135E-03
   0.179E+03 0.184E+03 0.193E+03   -.179E+03 -.184E+03 -.193E+03   -.309E+00 0.456E-01 -.331E+00   0.358E-03 -.105E-03 -.715E-04
   0.211E+03 -.211E+03 0.159E+03   -.213E+03 0.213E+03 -.159E+03   0.207E+01 -.207E+01 0.697E+00   -.749E-04 0.749E-04 0.132E-04
   0.186E+03 -.189E+03 -.186E+03   -.186E+03 0.188E+03 0.186E+03   0.214E+00 0.711E+00 -.214E+00   0.179E-03 0.135E-03 -.179E-03
   0.184E+03 0.179E+03 -.193E+03   -.184E+03 -.179E+03 0.193E+03   0.456E-01 -.309E+00 0.331E+00   -.105E-03 0.358E-03 0.715E-04
   -.193E+03 0.184E+03 -.179E+03   0.193E+03 -.184E+03 0.179E+03   0.331E+00 0.456E-01 0.309E+00   0.715E-04 -.105E-03 -.358E-03
   -.179E+03 -.184E+03 -.193E+03   0.179E+03 0.184E+03 0.193E+03   0.309E+00 -.456E-01 0.331E+00   -.358E-03 0.105E-03 0.715E-04
   -.193E+03 -.179E+03 0.184E+03   0.193E+03 0.179E+03 -.184E+03   0.331E+00 0.309E+00 0.456E-01   0.715E-04 -.358E-03 -.105E-03
   0.186E+03 -.186E+03 -.189E+03   -.186E+03 0.186E+03 0.188E+03   0.214E+00 -.214E+00 0.711E+00   0.179E-03 -.179E-03 0.135E-03
   -.194E+03 0.194E+03 -.199E+03   0.194E+03 -.194E+03 0.199E+03   -.333E-01 0.333E-01 0.185E+00   -.109E-03 0.109E-03 0.276E-03
   0.179E+03 0.193E+03 0.184E+03   -.179E+03 -.193E+03 -.184E+03   -.309E+00 -.331E+00 0.456E-01   0.358E-03 -.715E-04 -.105E-03
   -.159E+03 -.211E+03 -.211E+03   0.159E+03 0.213E+03 0.213E+03   -.697E+00 -.207E+01 -.207E+01   -.132E-04 0.749E-04 0.749E-04
   -.189E+03 0.186E+03 0.186E+03   0.188E+03 -.186E+03 -.186E+03   0.711E+00 0.214E+00 0.214E+00   0.135E-03 0.179E-03 0.179E-03
   0.193E+03 0.179E+03 -.184E+03   -.193E+03 -.179E+03 0.184E+03   -.331E+00 -.309E+00 -.456E-01   -.715E-04 0.358E-03 0.105E-03
   0.193E+03 -.184E+03 0.179E+03   -.193E+03 0.184E+03 -.179E+03   -.331E+00 -.456E-01 -.309E+00   -.715E-04 0.105E-03 0.358E-03
 -----------------------------------------------------------------------------------------------
   0.339E-10 0.269E-09 0.135E-09   -.853E-13 -.227E-12 -.540E-12   0.167E-15 -.104E-15 -.944E-15   -.806E-12 -.343E-11 -.208E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02033      0.01095      0.01095        -0.001213     -0.010216     -0.010216
      2.38035      7.19109      7.19109         0.001213      0.010216      0.010216
      4.79041      0.01095      4.78103         0.010216     -0.010216      0.001213
      4.79041      4.78103      0.01095         0.010216      0.001213     -0.010216
      7.21300      2.42101      7.19109        -0.010216     -0.001213      0.010216
      7.21300      7.19109      2.42101        -0.010216      0.010216     -0.001213
      1.20034      3.60102      3.60102        -0.000000      0.000000      0.000000
      1.20034      1.18936      6.01269        -0.000000      0.004502     -0.004502
      8.37997      8.38547      6.02411        -0.012893      0.004507      0.012893
      3.62343      1.17793      8.41930         0.012893     -0.012893     -0.004507
      6.00170      8.40238      8.40238        -0.000000      0.000000      0.000000
      1.20034      3.60102      8.40238        -0.000000      0.000000      0.000000
      8.37997      6.02411      8.38547        -0.012893      0.012893      0.004507
      3.61201      3.60102      6.01269        -0.004502      0.000000     -0.004502
      6.01862      6.02411      6.02411        -0.004507      0.012893      0.012893
      3.62343      8.41930      1.17793         0.012893     -0.004507     -0.012893
      3.61201      6.01269      3.60102        -0.004502     -0.004502      0.000000
      1.20034      6.01269      1.18936        -0.000000     -0.004502      0.004502
      1.20034      8.40238      3.60102        -0.000000      0.000000      0.000000
      8.39140      3.60102      1.18936         0.004502      0.000000      0.004502
      8.39140      1.18936      3.60102         0.004502      0.004502      0.000000
      5.98479      1.17793      1.17793         0.004507     -0.012893     -0.012893
      6.00170      3.60102      3.60102        -0.000000      0.000000      0.000000
      1.03277      1.17854      3.76859         0.001811      0.016538     -0.001811
      6.12530      8.27879      6.13754        -0.008918      0.008918     -0.012582
      3.75768      1.04369      1.04369        -0.000903      0.000903      0.000903
      8.26655      8.27879      8.27879         0.012582      0.008918      0.008918
      1.03277      3.76859      1.17854         0.001811     -0.001811      0.016538
      6.12530      6.13754      8.27879        -0.008918     -0.012582      0.008918
      3.62282      3.76859      3.76859        -0.016538     -0.001811     -0.001811
      8.24573      6.15836      6.15836         0.000903     -0.000903     -0.000903
      1.05712      5.86197      8.52231        -0.004438      0.015492     -0.008857
      3.46129      8.28245      3.45780         0.015492      0.008857     -0.004438
      1.05712      8.52231      5.86197        -0.004438     -0.008857      0.015492
      3.47276      6.12771      1.32860        -0.009696     -0.023180      0.009696
      3.73685      8.52598      8.52598        -0.012582     -0.008918     -0.008918
      1.36791      6.02350      3.43346        -0.001811     -0.016538      0.001811
      3.72703      5.87344      5.87344        -0.023180     -0.009696     -0.009696
      1.34356      8.28245      1.34008         0.004438      0.008857     -0.015492
      5.87811      1.06451      8.52598         0.008918      0.012582     -0.008918
      3.47276      1.32860      6.12771        -0.009696      0.009696     -0.023180
      8.54212      3.74425      8.52231        -0.015492      0.004438     -0.008857
      1.36791      3.43346      6.02350        -0.001811      0.001811     -0.016538
      8.53065      1.07434      5.87344         0.009696      0.023180     -0.009696
      1.34356      1.34008      8.28245         0.004438     -0.015492      0.008857
      5.88177      3.74425      5.86197         0.008857      0.004438      0.015492
      3.46129      3.45780      8.28245         0.015492     -0.004438      0.008857
      5.88177      5.86197      3.74425         0.008857      0.015492      0.004438
      8.53065      5.87344      1.07434         0.009696     -0.009696      0.023180
      5.87811      8.52598      1.06451         0.008918     -0.008918      0.012582
      8.54212      8.52231      3.74425        -0.015492     -0.008857      0.004438
      8.38058      3.43346      3.43346         0.016538      0.001811      0.001811
      8.27638      1.32860      1.32860         0.023180      0.009696      0.009696
      6.12163      1.34008      3.45780        -0.008857     -0.015492     -0.004438
      6.12163      3.45780      1.34008        -0.008857     -0.004438     -0.015492
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.99271455 eV

  energy  without entropy=     -299.99271455  energy(sigma->0) =     -299.99271455
 
 d Force = 0.9159664E-03[-0.407E-03, 0.224E-02]  d Energy = 0.3871667E-02-0.296E-02
 d Force =-0.1191488E+02[-0.120E+02,-0.119E+02]  d Ewald  =-0.1191490E+02 0.208E-04


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


    POTLOK:  cpu time    0.1016: real time    0.1021


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




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


    WAVPRE:  cpu time    0.0201: real time    0.0219
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.9023: real time    0.9082
     LOOP+:  cpu time  135.7388: real time  136.6620


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


    POTLOK:  cpu time    0.0963: real time    0.1027
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   11.3706: real time   11.4441
 BZINTS: Fermi energy:  6.935519;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.331762
       DOS:  cpu time    0.0056: real time    0.0057
    CHARGE:  cpu time    0.5071: real time    0.5103
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   11.9948: real time   12.0780

 eigenvalue-minimisations  :  7296
 total energy-change (2. order) : 0.4911353E-03  (-0.1022705E-02)
 number of electron     452.9999794 magnetization       3.0215799
 augmentation part      132.0046132 magnetization       2.0028467

 Broyden mixing:
  rms(total) = 0.56867E-02    rms(broyden)= 0.56640E-02
  rms(prec ) = 0.60017E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29659.84343807
  -Hartree energ DENC   =    -22773.20921720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59607931
  PAW double counting   =     63247.18911304   -66091.47456856
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.25616654
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99221597 eV

  energy without entropy =     -299.99221597  energy(sigma->0) =     -299.99221597


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




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0904: real time    0.0964
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    9.6839: real time    9.7457
 BZINTS: Fermi energy:  6.934961;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.331713
       DOS:  cpu time    0.0051: real time    0.0051
    CHARGE:  cpu time    0.5073: real time    0.5104
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time   10.3019: real time   10.3729

 eigenvalue-minimisations  :  6000
 total energy-change (2. order) :-0.2073820E-03  (-0.2920655E-03)
 number of electron     452.9999794 magnetization       3.0216697
 augmentation part      132.0119618 magnetization       2.0034079

 Broyden mixing:
  rms(total) = 0.40303E-02    rms(broyden)= 0.40283E-02
  rms(prec ) = 0.52639E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6442
  0.6442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29659.84343807
  -Hartree energ DENC   =    -22773.04255309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59181400
  PAW double counting   =     63245.46314851   -66089.71166099
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.45571577
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99242335 eV

  energy without entropy =     -299.99242335  energy(sigma->0) =     -299.99242335


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




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.0966
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.5270: real time   10.5954
 BZINTS: Fermi energy:  6.935571;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.331428
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5066: real time    0.5098
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   11.1475: real time   11.2217

 eigenvalue-minimisations  :  6624
 total energy-change (2. order) : 0.1111245E-03  (-0.2746261E-04)
 number of electron     452.9999794 magnetization       3.0221778
 augmentation part      132.0029123 magnetization       2.0011093

 Broyden mixing:
  rms(total) = 0.74491E-02    rms(broyden)= 0.74453E-02
  rms(prec ) = 0.10755E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4717
  0.7770  0.1665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29659.84343807
  -Hartree energ DENC   =    -22773.26776698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59910359
  PAW double counting   =     63245.31271476   -66089.60793988
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.19096770
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99231222 eV

  energy without entropy =     -299.99231222  energy(sigma->0) =     -299.99231222


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.0978
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    9.6098: real time    9.6720
 BZINTS: Fermi energy:  6.935693;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.331754
       DOS:  cpu time    0.0040: real time    0.0040
    CHARGE:  cpu time    0.5095: real time    0.5128
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   10.2322: real time   10.3022

 eigenvalue-minimisations  :  5904
 total energy-change (2. order) :-0.1818173E-03  (-0.1327677E-04)
 number of electron     452.9999794 magnetization       3.0222997
 augmentation part      132.0033754 magnetization       2.0037607

 Broyden mixing:
  rms(total) = 0.22800E-02    rms(broyden)= 0.22749E-02
  rms(prec ) = 0.29262E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4708
  0.6273  0.6273  0.1576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29659.84343807
  -Hartree energ DENC   =    -22773.25049996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59913653
  PAW double counting   =     63245.06695929   -66089.36174134
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.20889254
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99249404 eV

  energy without entropy =     -299.99249404  energy(sigma->0) =     -299.99249404


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.0970
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    6.8891: real time    6.9327
 BZINTS: Fermi energy:  6.935175;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.331537
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5406: real time    0.5439
    MIXING:  cpu time    0.0030: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    7.5440: real time    7.5944

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) : 0.2012108E-03  (-0.1983837E-05)
 number of electron     452.9999794 magnetization       3.0227733
 augmentation part      132.0077345 magnetization       2.0034121

 Broyden mixing:
  rms(total) = 0.20800E-02    rms(broyden)= 0.20794E-02
  rms(prec ) = 0.26171E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6201
  1.0444  1.0444  0.2409  0.1506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29659.84343807
  -Hartree energ DENC   =    -22773.12981356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59596987
  PAW double counting   =     63244.76487236   -66089.03904602
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.34681946
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99229283 eV

  energy without entropy =     -299.99229283  energy(sigma->0) =     -299.99229283


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1017
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    5.8532: real time    5.8905
 BZINTS: Fermi energy:  6.935098;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.331620
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    0.5081: real time    0.5113
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    6.4829: real time    6.5244

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.1192615E-03  (-0.1443665E-05)
 number of electron     452.9999794 magnetization       3.0234036
 augmentation part      132.0099640 magnetization       2.0042416

 Broyden mixing:
  rms(total) = 0.17430E-02    rms(broyden)= 0.17424E-02
  rms(prec ) = 0.23075E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6934
  1.3808  1.3808  0.3468  0.2091  0.1495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29659.84343807
  -Hartree energ DENC   =    -22773.07177269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59480371
  PAW double counting   =     63244.46457206   -66088.72891801
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.41364115
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99241209 eV

  energy without entropy =     -299.99241209  energy(sigma->0) =     -299.99241209


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.0968
    SETDIJ:  cpu time    0.0131: real time    0.0132
     EDDAV:  cpu time    5.7025: real time    5.7422
 BZINTS: Fermi energy:  6.935341;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.331610
       DOS:  cpu time    0.0048: real time    0.0049
    CHARGE:  cpu time    0.5061: real time    0.5105
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    6.3231: real time    6.3705

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.5821431E-04  (-0.6311608E-06)
 number of electron     452.9999794 magnetization       3.0239229
 augmentation part      132.0066136 magnetization       2.0047436

 Broyden mixing:
  rms(total) = 0.56270E-03    rms(broyden)= 0.56204E-03
  rms(prec ) = 0.67863E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7745
  2.0577  1.1769  0.7370  0.3225  0.1493  0.2036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29659.84343807
  -Hartree energ DENC   =    -22773.16204881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59784000
  PAW double counting   =     63244.36411841   -66088.64514387
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.30966360
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99235388 eV

  energy without entropy =     -299.99235388  energy(sigma->0) =     -299.99235388


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.0968
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    5.4086: real time    5.4485
 BZINTS: Fermi energy:  6.935307;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.331466
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    0.5061: real time    0.5093
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    6.0291: real time    6.0755

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.6137183E-04  (-0.4119951E-06)
 number of electron     452.9999794 magnetization       3.0241296
 augmentation part      132.0063665 magnetization       2.0047546

 Broyden mixing:
  rms(total) = 0.95128E-03    rms(broyden)= 0.95087E-03
  rms(prec ) = 0.13513E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7344
  2.2824  1.0740  0.9053  0.3248  0.1494  0.2098  0.1952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29659.84343807
  -Hartree energ DENC   =    -22773.16328630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59805393
  PAW double counting   =     63244.29207529   -66088.57427707
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.30740234
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99229250 eV

  energy without entropy =     -299.99229250  energy(sigma->0) =     -299.99229250


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.0995
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    5.4239: real time    5.4581
 BZINTS: Fermi energy:  6.935328;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.331569
       DOS:  cpu time    0.0052: real time    0.0052
    CHARGE:  cpu time    0.5079: real time    0.5109
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    6.0467: real time    6.0899

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.4028255E-04  (-0.2507446E-06)
 number of electron     452.9999794 magnetization       3.0243822
 augmentation part      132.0065704 magnetization       2.0050118

 Broyden mixing:
  rms(total) = 0.16356E-03    rms(broyden)= 0.16235E-03
  rms(prec ) = 0.19595E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7627
  2.4905  1.0162  1.0162  0.7278  0.3278  0.2039  0.1494  0.1697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29659.84343807
  -Hartree energ DENC   =    -22773.15989508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59799247
  PAW double counting   =     63244.26216272   -66088.54394060
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.31119630
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99233279 eV

  energy without entropy =     -299.99233279  energy(sigma->0) =     -299.99233279


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.0966
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    5.4605: real time    5.4958
 BZINTS: Fermi energy:  6.935321;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.331554
       DOS:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    5.5703: real time    5.6106

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.8379233E-05  (-0.2341759E-07)
 number of electron     452.9999794 magnetization       3.0243822
 augmentation part      132.0065704 magnetization       2.0050118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29659.84343807
  -Hartree energ DENC   =    -22773.15908198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59798218
  PAW double counting   =     63244.21559118   -66088.49772075
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.31163902
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99232441 eV

  energy without entropy =     -299.99232441  energy(sigma->0) =     -299.99232441


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406  0.9804  0.9698
  (the norm of the test charge is              1.0000)
       1 -74.4668       2 -74.4668       3 -74.4668       4 -74.4668       5 -74.4668
       6 -74.4668       7 -74.1165       8 -66.6269       9 -66.6031      10 -66.6031
      11 -66.6926      12 -66.3731      13 -66.6031      14 -66.6269      15 -66.6031
      16 -66.6031      17 -66.6269      18 -66.6269      19 -66.3731      20 -66.6269
      21 -66.6269      22 -66.6031      23 -66.3731      24 -85.2189      25 -85.6397
      26 -85.1220      27 -85.6397      28 -85.2189      29 -85.6397      30 -85.2189
      31 -85.1220      32 -85.4835      33 -85.4835      34 -85.4835      35 -85.5169
      36 -85.6397      37 -85.2189      38 -85.5169      39 -85.4835      40 -85.6397
      41 -85.5169      42 -85.4835      43 -85.2189      44 -85.5169      45 -85.4835
      46 -85.4835      47 -85.4835      48 -85.4835      49 -85.5169      50 -85.6397
      51 -85.4835      52 -85.2189      53 -85.5169      54 -85.4835      55 -85.4835
 
 
 
 E-fermi :   6.9353     XC(G=0): -10.6594     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.8875      1.00000
      2     -51.8875      1.00000
      3     -51.8376      1.00000
      4     -51.7812      1.00000
      5     -51.7812      1.00000
      6     -51.7811      1.00000
      7     -51.7753      1.00000
      8     -51.7753      1.00000
      9     -51.7753      1.00000
     10     -51.6841      1.00000
     11     -51.6830      1.00000
     12     -51.6830      1.00000
     13     -51.6809      1.00000
     14     -51.6809      1.00000
     15     -51.6798      1.00000
     16     -51.6745      1.00000
     17     -51.6742      1.00000
     18     -51.6742      1.00000
     19     -51.6740      1.00000
     20     -51.6740      1.00000
     21     -51.6733      1.00000
     22     -51.6727      1.00000
     23     -51.6727      1.00000
     24     -51.6727      1.00000
     25     -51.6725      1.00000
     26     -51.6721      1.00000
     27     -51.6721      1.00000
     28     -51.6721      1.00000
     29     -51.6711      1.00000
     30     -51.6692      1.00000
     31     -51.6692      1.00000
     32     -51.6691      1.00000
     33     -51.6691      1.00000
     34     -51.6608      1.00000
     35     -51.6605      1.00000
     36     -51.6605      1.00000
     37     -51.6603      1.00000
     38     -51.6603      1.00000
     39     -51.6602      1.00000
     40     -51.6322      1.00000
     41     -51.6321      1.00000
     42     -51.6316      1.00000
     43     -51.6316      1.00000
     44     -51.6316      1.00000
     45     -51.6316      1.00000
     46     -51.6171      1.00000
     47     -51.6171      1.00000
     48     -51.6170      1.00000
     49      -8.7713      1.00000
     50      -7.9616      1.00000
     51      -7.8899      1.00000
     52      -7.8899      1.00000
     53      -7.8637      1.00000
     54      -7.7960      1.00000
     55      -7.7960      1.00000
     56      -7.1747      1.00000
     57      -6.9080      1.00000
     58      -6.9076      1.00000
     59      -6.9076      1.00000
     60      -6.9048      1.00000
     61      -6.9048      1.00000
     62      -6.7716      1.00000
     63      -6.7716      1.00000
     64      -6.7176      1.00000
     65      -6.7096      1.00000
     66      -6.7096      1.00000
     67      -6.4920      1.00000
     68      -6.4920      1.00000
     69      -6.4919      1.00000
     70      -6.4619      1.00000
     71      -6.3593      1.00000
     72      -6.3593      1.00000
     73      -6.1826      1.00000
     74      -6.1745      1.00000
     75      -6.1444      1.00000
     76      -6.1444      1.00000
     77      -6.0327      1.00000
     78      -5.9367      1.00000
     79      -5.9367      1.00000
     80      -5.8029      1.00000
     81      -1.5831      1.00000
     82      -0.7293      1.00000
     83      -0.4505      1.00000
     84      -0.2424      1.00000
     85      -0.2424      1.00000
     86       0.0750      1.00000
     87       0.0750      1.00000
     88       0.0812      1.00000
     89       0.1214      1.00000
     90       0.1214      1.00000
     91       0.4367      1.00000
     92       0.4367      1.00000
     93       0.4544      1.00000
     94       0.6242      1.00000
     95       0.6242      1.00000
     96       0.8609      1.00000
     97       0.9371      1.00000
     98       0.9371      1.00000
     99       1.0448      1.00000
    100       1.0448      1.00000
    101       1.0579      1.00000
    102       1.1327      1.00000
    103       1.1327      1.00000
    104       1.1989      1.00000
    105       1.2614      1.00000
    106       1.6083      1.00000
    107       1.6083      1.00000
    108       1.7606      1.00000
    109       1.7606      1.00000
    110       1.8645      1.00000
    111       1.8808      1.00000
    112       1.8808      1.00000
    113       1.9139      1.00000
    114       1.9439      1.00000
    115       1.9439      1.00000
    116       1.9679      1.00000
    117       1.9698      1.00000
    118       2.0028      1.00000
    119       2.0028      1.00000
    120       2.0287      1.00000
    121       2.0537      1.00000
    122       2.0537      1.00000
    123       2.0788      1.00000
    124       2.1479      1.00000
    125       2.1479      1.00000
    126       2.1833      1.00000
    127       2.2107      1.00000
    128       2.2775      1.00000
    129       2.2775      1.00000
    130       2.3169      1.00000
    131       2.3169      1.00000
    132       2.4714      1.00000
    133       2.4714      1.00000
    134       2.5496      1.00000
    135       2.5496      1.00000
    136       2.8302      1.00000
    137       2.8453      1.00000
    138       2.8453      1.00000
    139       2.8574      1.00000
    140       2.8574      1.00000
    141       2.8676      1.00000
    142       2.9245      1.00000
    143       2.9594      1.00000
    144       3.0092      1.00000
    145       3.0092      1.00000
    146       3.0819      1.00000
    147       3.1145      1.00000
    148       3.1145      1.00000
    149       3.1179      1.00000
    150       3.1179      1.00000
    151       3.1224      1.00000
    152       3.1903      1.00000
    153       3.2417      1.00000
    154       3.2417      1.00000
    155       3.3519      1.00000
    156       3.3519      1.00000
    157       3.3736      1.00000
    158       3.6274      1.00000
    159       3.7420      1.00000
    160       3.9433      1.00000
    161       3.9433      1.00000
    162       4.0996      1.00000
    163       4.0996      1.00000
    164       4.1337      1.00000
    165       4.1642      1.00000
    166       4.1890      1.00000
    167       4.1890      1.00000
    168       4.4635      1.00000
    169       4.5524      1.00000
    170       4.5524      1.00000
    171       4.5839      1.00000
    172       4.5839      1.00000
    173       4.7347      1.00000
    174       4.7378      1.00000
    175       4.7906      1.00000
    176       4.7906      1.00000
    177       5.0308      1.00000
    178       5.0528      1.00000
    179       5.0528      1.00000
    180       5.1408      1.00000
    181       5.1408      1.00000
    182       5.2393      1.00000
    183       5.2393      1.00000
    184       5.2747      1.00000
    185       5.3697      1.00000
    186       5.5195      1.00000
    187       5.5216      1.00000
    188       5.5216      1.00000
    189       5.5542      1.00000
    190       5.5542      1.00000
    191       5.5641      1.00000
    192       5.5641      1.00000
    193       5.5667      1.00000
    194       5.5803      1.00000
    195       5.5983      1.00000
    196       5.6016      1.00000
    197       5.6016      1.00000
    198       5.6281      1.00000
    199       5.6281      1.00000
    200       5.6470      1.00000
    201       5.6876      1.00000
    202       5.6876      1.00000
    203       5.7144      1.00000
    204       5.7296      1.00000
    205       5.7296      1.00000
    206       5.7324      1.00000
    207       5.7796      1.00000
    208       5.7796      1.00000
    209       5.7796      1.00000
    210       5.8150      1.00000
    211       5.8594      1.00000
    212       5.8877      1.00000
    213       5.8877      1.00000
    214       5.9469      1.00000
    215       5.9469      1.00000
    216       5.9733      1.00000
    217       5.9733      1.00000
    218       6.0778      1.00000
    219       6.2240      1.00000
    220       6.2284      1.00000
    221       6.2284      1.00000
    222       6.2513      1.00000
    223       6.2648      1.00000
    224       6.2648      1.00000
    225       6.3761      1.00000
    226       6.4267      1.00000
    227       6.4267      1.15550
    228       6.4948      1.25081
    229       6.5767      1.36796
    230       6.5767      1.04099
    231       6.7319      0.55460
    232       6.7319      0.36330
    233       6.7406      0.29127
    234       6.9571      0.00000
    235       6.9802      0.00000
    236       6.9802      0.00000
    237       7.6237      0.00000
    238       7.6237      0.00000
    239       7.8836      0.00000
    240       7.9239      0.00000
    241       7.9239      0.00000
    242       7.9630      0.00000
    243       7.9630      0.00000
    244       8.0483      0.00000
    245       8.0538      0.00000
    246       8.0890      0.00000
    247       8.0890      0.00000
    248       8.1315      0.00000
    249       8.1608      0.00000
    250       8.2215      0.00000
    251       8.2215      0.00000
    252       8.3394      0.00000
    253       8.3394      0.00000
    254       8.4117      0.00000
    255       8.4117      0.00000
    256       8.4709      0.00000
    257       8.6511      0.00000
    258       9.0713      0.00000
    259       9.2793      0.00000
    260       9.2793      0.00000
    261       9.8090      0.00000
    262      10.7337      0.00000
    263      10.7337      0.00000
    264      11.0086      0.00000
    265      11.0086      0.00000
    266      11.0422      0.00000
    267      11.1694      0.00000
    268      11.1872      0.00000
    269      11.1872      0.00000
    270      11.4664      0.00000
    271      11.4664      0.00000
    272      11.4668      0.00000
    273      11.6427      0.00000
    274      11.6427      0.00000
    275      11.8355      0.00000
    276      11.9664      0.00000
    277      12.1446      0.00000
    278      12.1754      0.00000
    279      12.1754      0.00000
    280      12.1912      0.00000
    281      12.1912      0.00000
    282      12.3979      0.00000
    283      12.5257      0.00000
    284      12.5887      0.00000
    285      12.5887      0.00000
    286      12.6360      0.00000
    287      12.6746      0.00000
    288      12.6746      0.00000
    289      12.9464      0.00000
    290      12.9464      0.00000
    291      12.9477      0.00000
    292      12.9477      0.00000
    293      13.0156      0.00000
    294      13.1027      0.00000
    295      13.1027      0.00000
    296      13.1779      0.00000
    297      13.1779      0.00000
    298      13.1955      0.00000
    299      13.3330      0.00000
    300      13.3854      0.00000
    301      13.3854      0.00000
    302      13.4017      0.00000
    303      13.4584      0.00000
    304      13.6399      0.00000
    305      13.6399      0.00000
    306      13.8162      0.00000
    307      13.8162      0.00000
    308      13.8191      0.00000
    309      14.2780      0.00000
    310      14.4027      0.00000
    311      14.4027      0.00000
    312      14.5124      0.00000
    313      14.5124      0.00000
    314      14.8258      0.00000
    315      14.8258      0.00000
    316      14.8414      0.00000
    317      14.8783      0.00000
    318      14.9220      0.00000
    319      14.9603      0.00000
    320      14.9774      0.00000
    321      14.9774      0.00000
    322      14.9826      0.00000
    323      14.9826      0.00000
    324      15.2188      0.00000
    325      15.3344      0.00000
    326      15.3516      0.00000
    327      15.3739      0.00000
    328      15.3739      0.00000
    329      15.4253      0.00000
    330      15.4253      0.00000
    331      15.5656      0.00000
    332      15.5656      0.00000
    333      15.5786      0.00000
    334      15.6142      0.00000
    335      15.6286      0.00000
    336      15.6286      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.8875      1.00000
      2     -51.8875      1.00000
      3     -51.8376      1.00000
      4     -51.7812      1.00000
      5     -51.7812      1.00000
      6     -51.7811      1.00000
      7     -51.7753      1.00000
      8     -51.7753      1.00000
      9     -51.7753      1.00000
     10     -51.6840      1.00000
     11     -51.6831      1.00000
     12     -51.6830      1.00000
     13     -51.6810      1.00000
     14     -51.6809      1.00000
     15     -51.6798      1.00000
     16     -51.6743      1.00000
     17     -51.6742      1.00000
     18     -51.6742      1.00000
     19     -51.6740      1.00000
     20     -51.6739      1.00000
     21     -51.6738      1.00000
     22     -51.6731      1.00000
     23     -51.6731      1.00000
     24     -51.6726      1.00000
     25     -51.6722      1.00000
     26     -51.6721      1.00000
     27     -51.6716      1.00000
     28     -51.6715      1.00000
     29     -51.6714      1.00000
     30     -51.6692      1.00000
     31     -51.6692      1.00000
     32     -51.6692      1.00000
     33     -51.6691      1.00000
     34     -51.6608      1.00000
     35     -51.6606      1.00000
     36     -51.6605      1.00000
     37     -51.6603      1.00000
     38     -51.6603      1.00000
     39     -51.6601      1.00000
     40     -51.6322      1.00000
     41     -51.6321      1.00000
     42     -51.6316      1.00000
     43     -51.6316      1.00000
     44     -51.6316      1.00000
     45     -51.6316      1.00000
     46     -51.6171      1.00000
     47     -51.6171      1.00000
     48     -51.6170      1.00000
     49      -8.5567      1.00000
     50      -8.4839      1.00000
     51      -7.8719      1.00000
     52      -7.8530      1.00000
     53      -7.8508      1.00000
     54      -7.7607      1.00000
     55      -7.2962      1.00000
     56      -7.2939      1.00000
     57      -7.1297      1.00000
     58      -7.1295      1.00000
     59      -7.1228      1.00000
     60      -6.9207      1.00000
     61      -6.7339      1.00000
     62      -6.7275      1.00000
     63      -6.6854      1.00000
     64      -6.6205      1.00000
     65      -6.6061      1.00000
     66      -6.6041      1.00000
     67      -6.5911      1.00000
     68      -6.4541      1.00000
     69      -6.4201      1.00000
     70      -6.3983      1.00000
     71      -6.3214      1.00000
     72      -6.3079      1.00000
     73      -6.2891      1.00000
     74      -6.2480      1.00000
     75      -6.2098      1.00000
     76      -6.0862      1.00000
     77      -6.0321      1.00000
     78      -5.9576      1.00000
     79      -5.9476      1.00000
     80      -5.8592      1.00000
     81      -1.0664      1.00000
     82      -0.9711      1.00000
     83      -0.5541      1.00000
     84      -0.3437      1.00000
     85      -0.1221      1.00000
     86       0.0475      1.00000
     87       0.0484      1.00000
     88       0.1578      1.00000
     89       0.1952      1.00000
     90       0.2366      1.00000
     91       0.2578      1.00000
     92       0.3011      1.00000
     93       0.3802      1.00000
     94       0.4303      1.00000
     95       0.4336      1.00000
     96       0.6396      1.00000
     97       0.7259      1.00000
     98       0.9312      1.00000
     99       1.0874      1.00000
    100       1.0930      1.00000
    101       1.1014      1.00000
    102       1.1805      1.00000
    103       1.3376      1.00000
    104       1.3398      1.00000
    105       1.3563      1.00000
    106       1.4286      1.00000
    107       1.4562      1.00000
    108       1.4932      1.00000
    109       1.5427      1.00000
    110       1.5940      1.00000
    111       1.7120      1.00000
    112       1.7866      1.00000
    113       1.8250      1.00000
    114       1.8302      1.00000
    115       1.8342      1.00000
    116       1.8577      1.00000
    117       1.8783      1.00000
    118       1.8859      1.00000
    119       1.9344      1.00000
    120       2.0598      1.00000
    121       2.2786      1.00000
    122       2.3029      1.00000
    123       2.3166      1.00000
    124       2.3245      1.00000
    125       2.3291      1.00000
    126       2.4581      1.00000
    127       2.4613      1.00000
    128       2.4905      1.00000
    129       2.4971      1.00000
    130       2.5584      1.00000
    131       2.5629      1.00000
    132       2.5712      1.00000
    133       2.5811      1.00000
    134       2.6218      1.00000
    135       2.6307      1.00000
    136       2.7135      1.00000
    137       2.7570      1.00000
    138       2.7750      1.00000
    139       2.7859      1.00000
    140       2.8165      1.00000
    141       2.8625      1.00000
    142       2.9289      1.00000
    143       2.9567      1.00000
    144       3.0074      1.00000
    145       3.0265      1.00000
    146       3.0577      1.00000
    147       3.0977      1.00000
    148       3.1521      1.00000
    149       3.1893      1.00000
    150       3.2688      1.00000
    151       3.2768      1.00000
    152       3.3126      1.00000
    153       3.3157      1.00000
    154       3.3589      1.00000
    155       3.3924      1.00000
    156       3.4281      1.00000
    157       3.4603      1.00000
    158       3.6269      1.00000
    159       3.8374      1.00000
    160       3.8790      1.00000
    161       3.9024      1.00000
    162       3.9945      1.00000
    163       4.0453      1.00000
    164       4.0802      1.00000
    165       4.0899      1.00000
    166       4.1355      1.00000
    167       4.1732      1.00000
    168       4.2086      1.00000
    169       4.2369      1.00000
    170       4.2465      1.00000
    171       4.3108      1.00000
    172       4.3252      1.00000
    173       4.7656      1.00000
    174       4.8021      1.00000
    175       4.8334      1.00000
    176       4.8583      1.00000
    177       5.0583      1.00000
    178       5.0611      1.00000
    179       5.2336      1.00000
    180       5.2638      1.00000
    181       5.2794      1.00000
    182       5.3209      1.00000
    183       5.3307      1.00000
    184       5.3465      1.00000
    185       5.3736      1.00000
    186       5.4045      1.00000
    187       5.4642      1.00000
    188       5.4718      1.00000
    189       5.4919      1.00000
    190       5.5001      1.00000
    191       5.5190      1.00000
    192       5.5222      1.00000
    193       5.5234      1.00000
    194       5.5383      1.00000
    195       5.5487      1.00000
    196       5.5883      1.00000
    197       5.5929      1.00000
    198       5.6061      1.00000
    199       5.6066      1.00000
    200       5.6272      1.00000
    201       5.6302      1.00000
    202       5.6452      1.00000
    203       5.6505      1.00000
    204       5.6792      1.00000
    205       5.6964      1.00000
    206       5.7065      1.00000
    207       5.7100      1.00000
    208       5.7394      1.00000
    209       5.7770      1.00000
    210       5.7899      1.00000
    211       5.8247      1.00000
    212       5.8576      1.00000
    213       5.9030      1.00000
    214       5.9038      1.00000
    215       5.9462      1.00000
    216       5.9760      1.00000
    217       6.0913      1.00000
    218       6.1133      1.00000
    219       6.1313      1.00000
    220       6.1397      1.00000
    221       6.1921      1.00000
    222       6.2431      1.00000
    223       6.2907      1.00000
    224       6.2982      1.00000
    225       6.4168      1.00000
    226       6.6540      1.00000
    227       6.7628      1.11232
    228       6.7879      0.96160
    229       6.9997      0.14266
    230       7.0310      0.09649
    231       7.0706      0.02479
    232       7.1462      0.00590
    233       7.1874      0.00004
    234       7.1950      0.00000
    235       7.2975      0.00000
    236       7.3596      0.00000
    237       7.3784      0.00000
    238       7.4377      0.00000
    239       7.4585      0.00000
    240       7.5053      0.00000
    241       7.6007      0.00000
    242       7.6081      0.00000
    243       7.6193      0.00000
    244       7.6819      0.00000
    245       7.7296      0.00000
    246       7.8717      0.00000
    247       7.8964      0.00000
    248       7.9417      0.00000
    249       7.9694      0.00000
    250       7.9929      0.00000
    251       8.1027      0.00000
    252       8.1667      0.00000
    253       8.1677      0.00000
    254       8.2905      0.00000
    255       8.2994      0.00000
    256       8.3533      0.00000
    257       9.5142      0.00000
    258       9.5722      0.00000
    259       9.9904      0.00000
    260       9.9909      0.00000
    261      10.1535      0.00000
    262      10.3186      0.00000
    263      10.4527      0.00000
    264      10.4742      0.00000
    265      10.5304      0.00000
    266      10.7344      0.00000
    267      11.0810      0.00000
    268      11.1592      0.00000
    269      11.1684      0.00000
    270      11.5067      0.00000
    271      11.5317      0.00000
    272      11.5620      0.00000
    273      11.5986      0.00000
    274      11.8070      0.00000
    275      11.8146      0.00000
    276      11.9600      0.00000
    277      12.0596      0.00000
    278      12.1011      0.00000
    279      12.1729      0.00000
    280      12.3428      0.00000
    281      12.3517      0.00000
    282      12.6394      0.00000
    283      12.6918      0.00000
    284      12.7109      0.00000
    285      12.7113      0.00000
    286      12.7617      0.00000
    287      12.7758      0.00000
    288      12.7905      0.00000
    289      12.8295      0.00000
    290      12.8739      0.00000
    291      12.8970      0.00000
    292      13.0358      0.00000
    293      13.0676      0.00000
    294      13.1835      0.00000
    295      13.1889      0.00000
    296      13.2593      0.00000
    297      13.3126      0.00000
    298      13.3306      0.00000
    299      13.3437      0.00000
    300      13.4225      0.00000
    301      13.4631      0.00000
    302      13.5495      0.00000
    303      13.6065      0.00000
    304      13.6671      0.00000
    305      13.6736      0.00000
    306      13.7981      0.00000
    307      13.8172      0.00000
    308      13.9188      0.00000
    309      13.9358      0.00000
    310      13.9545      0.00000
    311      14.0253      0.00000
    312      14.0418      0.00000
    313      14.1181      0.00000
    314      14.2296      0.00000
    315      14.2740      0.00000
    316      14.3269      0.00000
    317      14.3857      0.00000
    318      14.3960      0.00000
    319      14.5132      0.00000
    320      14.5544      0.00000
    321      14.7746      0.00000
    322      14.8082      0.00000
    323      14.9039      0.00000
    324      14.9288      0.00000
    325      14.9513      0.00000
    326      14.9773      0.00000
    327      15.0974      0.00000
    328      15.1092      0.00000
    329      15.1395      0.00000
    330      15.2464      0.00000
    331      15.2641      0.00000
    332      15.3065      0.00000
    333      15.3472      0.00000
    334      15.4613      0.00000
    335      15.4693      0.00000
    336      15.4748      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.8875      1.00000
      2     -51.8875      1.00000
      3     -51.8376      1.00000
      4     -51.7812      1.00000
      5     -51.7812      1.00000
      6     -51.7811      1.00000
      7     -51.7753      1.00000
      8     -51.7753      1.00000
      9     -51.7753      1.00000
     10     -51.6840      1.00000
     11     -51.6831      1.00000
     12     -51.6830      1.00000
     13     -51.6810      1.00000
     14     -51.6809      1.00000
     15     -51.6798      1.00000
     16     -51.6743      1.00000
     17     -51.6742      1.00000
     18     -51.6742      1.00000
     19     -51.6740      1.00000
     20     -51.6739      1.00000
     21     -51.6738      1.00000
     22     -51.6731      1.00000
     23     -51.6731      1.00000
     24     -51.6726      1.00000
     25     -51.6722      1.00000
     26     -51.6721      1.00000
     27     -51.6716      1.00000
     28     -51.6715      1.00000
     29     -51.6714      1.00000
     30     -51.6692      1.00000
     31     -51.6692      1.00000
     32     -51.6692      1.00000
     33     -51.6691      1.00000
     34     -51.6607      1.00000
     35     -51.6606      1.00000
     36     -51.6606      1.00000
     37     -51.6603      1.00000
     38     -51.6603      1.00000
     39     -51.6601      1.00000
     40     -51.6322      1.00000
     41     -51.6322      1.00000
     42     -51.6316      1.00000
     43     -51.6316      1.00000
     44     -51.6316      1.00000
     45     -51.6316      1.00000
     46     -51.6171      1.00000
     47     -51.6171      1.00000
     48     -51.6170      1.00000
     49      -8.3973      1.00000
     50      -8.2703      1.00000
     51      -8.2697      1.00000
     52      -8.2694      1.00000
     53      -7.5114      1.00000
     54      -7.5078      1.00000
     55      -7.5032      1.00000
     56      -7.4463      1.00000
     57      -7.1051      1.00000
     58      -7.0856      1.00000
     59      -7.0459      1.00000
     60      -6.9581      1.00000
     61      -6.6511      1.00000
     62      -6.6499      1.00000
     63      -6.6252      1.00000
     64      -6.6163      1.00000
     65      -6.5774      1.00000
     66      -6.5524      1.00000
     67      -6.5018      1.00000
     68      -6.4768      1.00000
     69      -6.4539      1.00000
     70      -6.4149      1.00000
     71      -6.3900      1.00000
     72      -6.3599      1.00000
     73      -6.3404      1.00000
     74      -6.2339      1.00000
     75      -6.2107      1.00000
     76      -6.0506      1.00000
     77      -6.0500      1.00000
     78      -6.0253      1.00000
     79      -5.9155      1.00000
     80      -5.8985      1.00000
     81      -0.8277      1.00000
     82      -0.7163      1.00000
     83      -0.6893      1.00000
     84      -0.4847      1.00000
     85      -0.2916      1.00000
     86      -0.2888      1.00000
     87      -0.2603      1.00000
     88       0.2288      1.00000
     89       0.2894      1.00000
     90       0.3431      1.00000
     91       0.3894      1.00000
     92       0.5362      1.00000
     93       0.5901      1.00000
     94       0.6917      1.00000
     95       0.7057      1.00000
     96       0.7294      1.00000
     97       0.8085      1.00000
     98       0.8403      1.00000
     99       0.9473      1.00000
    100       0.9527      1.00000
    101       1.0509      1.00000
    102       1.1116      1.00000
    103       1.1175      1.00000
    104       1.1765      1.00000
    105       1.2167      1.00000
    106       1.2236      1.00000
    107       1.2293      1.00000
    108       1.2706      1.00000
    109       1.3084      1.00000
    110       1.3585      1.00000
    111       1.5294      1.00000
    112       1.5817      1.00000
    113       1.8595      1.00000
    114       1.8931      1.00000
    115       1.9487      1.00000
    116       1.9577      1.00000
    117       2.0068      1.00000
    118       2.0537      1.00000
    119       2.1311      1.00000
    120       2.1470      1.00000
    121       2.2528      1.00000
    122       2.3177      1.00000
    123       2.3775      1.00000
    124       2.3983      1.00000
    125       2.4518      1.00000
    126       2.5499      1.00000
    127       2.5521      1.00000
    128       2.5896      1.00000
    129       2.6069      1.00000
    130       2.6370      1.00000
    131       2.6550      1.00000
    132       2.6623      1.00000
    133       2.6671      1.00000
    134       2.6713      1.00000
    135       2.6862      1.00000
    136       2.6877      1.00000
    137       2.7116      1.00000
    138       2.7606      1.00000
    139       2.8012      1.00000
    140       2.8153      1.00000
    141       2.8294      1.00000
    142       2.8448      1.00000
    143       2.8494      1.00000
    144       2.9183      1.00000
    145       2.9567      1.00000
    146       2.9636      1.00000
    147       3.0259      1.00000
    148       3.0532      1.00000
    149       3.1091      1.00000
    150       3.1955      1.00000
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    152       3.2500      1.00000
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    154       3.3549      1.00000
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    163       4.0688      1.00000
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    170       4.3674      1.00000
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    172       4.3928      1.00000
    173       4.8505      1.00000
    174       4.8683      1.00000
    175       4.8748      1.00000
    176       4.9391      1.00000
    177       5.0973      1.00000
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    180       5.1986      1.00000
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    182       5.2952      1.00000
    183       5.3039      1.00000
    184       5.3624      1.00000
    185       5.3975      1.00000
    186       5.4095      1.00000
    187       5.4189      1.00000
    188       5.4256      1.00000
    189       5.5039      1.00000
    190       5.5357      1.00000
    191       5.5494      1.00000
    192       5.5509      1.00000
    193       5.5573      1.00000
    194       5.5588      1.00000
    195       5.5597      1.00000
    196       5.5680      1.00000
    197       5.5831      1.00000
    198       5.5939      1.00000
    199       5.6052      1.00000
    200       5.6208      1.00000
    201       5.6277      1.00000
    202       5.6385      1.00000
    203       5.6412      1.00000
    204       5.6633      1.00000
    205       5.6822      1.00000
    206       5.6964      1.00000
    207       5.7048      1.00000
    208       5.7181      1.00000
    209       5.7793      1.00000
    210       5.7879      1.00000
    211       5.8122      1.00000
    212       5.8641      1.00000
    213       5.8741      1.00000
    214       5.8777      1.00000
    215       5.8988      1.00000
    216       5.9065      1.00000
    217       5.9198      1.00000
    218       5.9368      1.00000
    219       5.9694      1.00000
    220       6.0175      1.00000
    221       6.1664      1.00000
    222       6.1876      1.00000
    223       6.2671      1.00000
    224       6.2926      1.00000
    225       6.7383      1.00000
    226       6.8856      1.00000
    227       6.9725      0.59893
    228       7.0616      0.20671
    229       7.0772      0.03006
    230       7.1884     -0.01462
    231       7.2044     -0.02480
    232       7.2719     -0.01642
    233       7.3037     -0.01422
    234       7.3617      0.00000
    235       7.3785      0.00000
    236       7.4351      0.00000
    237       7.4889      0.00000
    238       7.5100      0.00000
    239       7.5137      0.00000
    240       7.5772      0.00000
    241       7.5788      0.00000
    242       7.6331      0.00000
    243       7.6626      0.00000
    244       7.6694      0.00000
    245       7.7018      0.00000
    246       7.7147      0.00000
    247       7.7311      0.00000
    248       7.7848      0.00000
    249       7.8444      0.00000
    250       7.8456      0.00000
    251       7.8754      0.00000
    252       7.9022      0.00000
    253       8.0007      0.00000
    254       8.1045      0.00000
    255       8.1642      0.00000
    256       8.2193      0.00000
    257       9.8538      0.00000
    258       9.8822      0.00000
    259      10.0340      0.00000
    260      10.0364      0.00000
    261      10.3119      0.00000
    262      10.3727      0.00000
    263      10.4436      0.00000
    264      10.5259      0.00000
    265      10.6512      0.00000
    266      10.6874      0.00000
    267      10.6939      0.00000
    268      10.8372      0.00000
    269      10.9228      0.00000
    270      10.9256      0.00000
    271      11.0825      0.00000
    272      11.1226      0.00000
    273      11.3480      0.00000
    274      11.6909      0.00000
    275      11.7052      0.00000
    276      11.9146      0.00000
    277      11.9153      0.00000
    278      11.9752      0.00000
    279      12.1689      0.00000
    280      12.1853      0.00000
    281      12.2380      0.00000
    282      12.4827      0.00000
    283      12.5477      0.00000
    284      12.5670      0.00000
    285      12.6339      0.00000
    286      12.7562      0.00000
    287      12.8199      0.00000
    288      12.8252      0.00000
    289      12.9138      0.00000
    290      12.9179      0.00000
    291      13.0235      0.00000
    292      13.0568      0.00000
    293      13.1676      0.00000
    294      13.3125      0.00000
    295      13.3176      0.00000
    296      13.3336      0.00000
    297      13.3608      0.00000
    298      13.3689      0.00000
    299      13.3933      0.00000
    300      13.4402      0.00000
    301      13.4670      0.00000
    302      13.4679      0.00000
    303      13.5010      0.00000
    304      13.5146      0.00000
    305      13.6631      0.00000
    306      13.7326      0.00000
    307      13.7385      0.00000
    308      13.7635      0.00000
    309      13.7838      0.00000
    310      13.9555      0.00000
    311      13.9607      0.00000
    312      14.1220      0.00000
    313      14.2150      0.00000
    314      14.2986      0.00000
    315      14.3475      0.00000
    316      14.5679      0.00000
    317      14.5766      0.00000
    318      14.6412      0.00000
    319      14.7053      0.00000
    320      14.7884      0.00000
    321      14.8849      0.00000
    322      14.9571      0.00000
    323      15.1032      0.00000
    324      15.1225      0.00000
    325      15.1315      0.00000
    326      15.1685      0.00000
    327      15.2846      0.00000
    328      15.3263      0.00000
    329      15.3814      0.00000
    330      15.4115      0.00000
    331      15.4196      0.00000
    332      15.5487      0.00000
    333      15.5595      0.00000
    334      15.6355      0.00000
    335      15.6535      0.00000
    336      15.7565      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.8875      1.00000
      2     -51.8875      1.00000
      3     -51.8376      1.00000
      4     -51.7812      1.00000
      5     -51.7811      1.00000
      6     -51.7811      1.00000
      7     -51.7753      1.00000
      8     -51.7753      1.00000
      9     -51.7753      1.00000
     10     -51.6841      1.00000
     11     -51.6830      1.00000
     12     -51.6830      1.00000
     13     -51.6809      1.00000
     14     -51.6809      1.00000
     15     -51.6798      1.00000
     16     -51.6744      1.00000
     17     -51.6742      1.00000
     18     -51.6742      1.00000
     19     -51.6740      1.00000
     20     -51.6740      1.00000
     21     -51.6733      1.00000
     22     -51.6727      1.00000
     23     -51.6727      1.00000
     24     -51.6727      1.00000
     25     -51.6725      1.00000
     26     -51.6721      1.00000
     27     -51.6721      1.00000
     28     -51.6721      1.00000
     29     -51.6711      1.00000
     30     -51.6692      1.00000
     31     -51.6692      1.00000
     32     -51.6691      1.00000
     33     -51.6691      1.00000
     34     -51.6607      1.00000
     35     -51.6606      1.00000
     36     -51.6606      1.00000
     37     -51.6603      1.00000
     38     -51.6603      1.00000
     39     -51.6601      1.00000
     40     -51.6322      1.00000
     41     -51.6322      1.00000
     42     -51.6316      1.00000
     43     -51.6316      1.00000
     44     -51.6316      1.00000
     45     -51.6316      1.00000
     46     -51.6172      1.00000
     47     -51.6170      1.00000
     48     -51.6170      1.00000
     49      -8.3002      1.00000
     50      -8.2862      1.00000
     51      -8.1852      1.00000
     52      -8.1852      1.00000
     53      -7.7764      1.00000
     54      -7.7764      1.00000
     55      -7.6805      1.00000
     56      -7.6167      1.00000
     57      -6.8346      1.00000
     58      -6.7851      1.00000
     59      -6.7819      1.00000
     60      -6.7819      1.00000
     61      -6.6381      1.00000
     62      -6.6381      1.00000
     63      -6.5812      1.00000
     64      -6.5812      1.00000
     65      -6.5653      1.00000
     66      -6.5653      1.00000
     67      -6.5110      1.00000
     68      -6.4762      1.00000
     69      -6.4671      1.00000
     70      -6.4671      1.00000
     71      -6.4187      1.00000
     72      -6.4187      1.00000
     73      -6.3792      1.00000
     74      -6.3072      1.00000
     75      -6.3072      1.00000
     76      -6.0779      1.00000
     77      -6.0503      1.00000
     78      -6.0503      1.00000
     79      -5.9494      1.00000
     80      -5.9266      1.00000
     81      -0.7681      1.00000
     82      -0.6254      1.00000
     83      -0.6254      1.00000
     84      -0.5142      1.00000
     85      -0.3889      1.00000
     86      -0.3889      1.00000
     87      -0.0697      1.00000
     88       0.2117      1.00000
     89       0.3582      1.00000
     90       0.3582      1.00000
     91       0.4870      1.00000
     92       0.4870      1.00000
     93       0.5072      1.00000
     94       0.5139      1.00000
     95       0.5192      1.00000
     96       0.5192      1.00000
     97       0.8226      1.00000
     98       0.9405      1.00000
     99       0.9405      1.00000
    100       0.9952      1.00000
    101       1.0589      1.00000
    102       1.0589      1.00000
    103       1.0936      1.00000
    104       1.0936      1.00000
    105       1.1491      1.00000
    106       1.1491      1.00000
    107       1.3640      1.00000
    108       1.4553      1.00000
    109       1.7199      1.00000
    110       1.7199      1.00000
    111       1.7618      1.00000
    112       1.7618      1.00000
    113       1.7906      1.00000
    114       1.7934      1.00000
    115       1.9135      1.00000
    116       1.9915      1.00000
    117       1.9915      1.00000
    118       2.0007      1.00000
    119       2.0012      1.00000
    120       2.0012      1.00000
    121       2.2857      1.00000
    122       2.3247      1.00000
    123       2.3247      1.00000
    124       2.3526      1.00000
    125       2.3526      1.00000
    126       2.4674      1.00000
    127       2.4711      1.00000
    128       2.4711      1.00000
    129       2.4913      1.00000
    130       2.5235      1.00000
    131       2.5235      1.00000
    132       2.5322      1.00000
    133       2.5322      1.00000
    134       2.5889      1.00000
    135       2.5889      1.00000
    136       2.5997      1.00000
    137       2.6079      1.00000
    138       2.7297      1.00000
    139       2.7621      1.00000
    140       2.7621      1.00000
    141       2.8240      1.00000
    142       2.8383      1.00000
    143       2.8383      1.00000
    144       2.8391      1.00000
    145       2.9303      1.00000
    146       2.9303      1.00000
    147       3.0094      1.00000
    148       3.0525      1.00000
    149       3.0525      1.00000
    150       3.1091      1.00000
    151       3.1346      1.00000
    152       3.1346      1.00000
    153       3.3562      1.00000
    154       3.3562      1.00000
    155       3.4048      1.00000
    156       3.6455      1.00000
    157       3.7011      1.00000
    158       3.7377      1.00000
    159       3.7377      1.00000
    160       3.7960      1.00000
    161       3.7960      1.00000
    162       4.0200      1.00000
    163       4.0200      1.00000
    164       4.2683      1.00000
    165       4.3965      1.00000
    166       4.5004      1.00000
    167       4.5747      1.00000
    168       4.5747      1.00000
    169       4.8353      1.00000
    170       4.8701      1.00000
    171       4.9093      1.00000
    172       4.9093      1.00000
    173       4.9498      1.00000
    174       4.9498      1.00000
    175       4.9781      1.00000
    176       4.9781      1.00000
    177       5.0718      1.00000
    178       5.0718      1.00000
    179       5.0921      1.00000
    180       5.1062      1.00000
    181       5.1861      1.00000
    182       5.1861      1.00000
    183       5.1917      1.00000
    184       5.1917      1.00000
    185       5.2598      1.00000
    186       5.3266      1.00000
    187       5.3266      1.00000
    188       5.3762      1.00000
    189       5.4443      1.00000
    190       5.4619      1.00000
    191       5.4619      1.00000
    192       5.5165      1.00000
    193       5.5248      1.00000
    194       5.5248      1.00000
    195       5.5594      1.00000
    196       5.5594      1.00000
    197       5.5761      1.00000
    198       5.5814      1.00000
    199       5.5876      1.00000
    200       5.5876      1.00000
    201       5.6163      1.00000
    202       5.6163      1.00000
    203       5.6510      1.00000
    204       5.6568      1.00000
    205       5.7273      1.00000
    206       5.7273      1.00000
    207       5.7592      1.00000
    208       5.7712      1.00000
    209       5.7712      1.00000
    210       5.8368      1.00000
    211       5.8448      1.00000
    212       5.8448      1.00000
    213       5.8992      1.00000
    214       5.8992      1.00000
    215       5.9056      1.00000
    216       5.9056      1.00000
    217       5.9175      1.00000
    218       5.9175      1.00000
    219       5.9233      1.00000
    220       5.9364      1.00000
    221       5.9576      1.00000
    222       6.0261      1.00000
    223       6.0261      1.00000
    224       6.0773      1.00000
    225       6.7361      1.00000
    226       6.7361      1.00000
    227       7.0004      0.41038
    228       7.0004      0.32761
    229       7.0336      0.09797
    230       7.1761     -0.00194
    231       7.2249     -0.03053
    232       7.3734     -0.03267
    233       7.3734     -0.02460
    234       7.3879      0.00000
    235       7.3879      0.00000
    236       7.4200      0.00000
    237       7.4200      0.00000
    238       7.5238      0.00000
    239       7.5512      0.00000
    240       7.5669      0.00000
    241       7.5669      0.00000
    242       7.7106      0.00000
    243       7.7106      0.00000
    244       7.7266      0.00000
    245       7.8159      0.00000
    246       7.8159      0.00000
    247       7.8203      0.00000
    248       8.0066      0.00000
    249       8.0637      0.00000
    250       8.0637      0.00000
    251       8.0971      0.00000
    252       8.1202      0.00000
    253       8.2315      0.00000
    254       8.2315      0.00000
    255       8.2826      0.00000
    256       8.2826      0.00000
    257       9.1804      0.00000
    258       9.6009      0.00000
    259       9.6009      0.00000
    260       9.9230      0.00000
    261      10.0174      0.00000
    262      10.1833      0.00000
    263      10.1833      0.00000
    264      10.2675      0.00000
    265      10.2824      0.00000
    266      10.2824      0.00000
    267      10.4475      0.00000
    268      10.8389      0.00000
    269      10.8389      0.00000
    270      10.9159      0.00000
    271      10.9159      0.00000
    272      11.1448      0.00000
    273      11.2759      0.00000
    274      11.2759      0.00000
    275      11.6306      0.00000
    276      11.6306      0.00000
    277      11.6660      0.00000
    278      11.7371      0.00000
    279      11.8209      0.00000
    280      11.9513      0.00000
    281      12.0739      0.00000
    282      12.0739      0.00000
    283      12.1052      0.00000
    284      12.1052      0.00000
    285      12.3733      0.00000
    286      12.4107      0.00000
    287      12.6421      0.00000
    288      12.6421      0.00000
    289      12.7964      0.00000
    290      12.7964      0.00000
    291      13.3516      0.00000
    292      13.3555      0.00000
    293      13.3555      0.00000
    294      13.3951      0.00000
    295      13.3951      0.00000
    296      13.4424      0.00000
    297      13.5276      0.00000
    298      13.5411      0.00000
    299      13.5955      0.00000
    300      13.7111      0.00000
    301      13.7111      0.00000
    302      13.7120      0.00000
    303      13.7120      0.00000
    304      13.8236      0.00000
    305      13.8236      0.00000
    306      13.9952      0.00000
    307      14.1227      0.00000
    308      14.5428      0.00000
    309      14.5428      0.00000
    310      14.6202      0.00000
    311      14.6530      0.00000
    312      14.6530      0.00000
    313      14.6564      0.00000
    314      14.6564      0.00000
    315      14.6948      0.00000
    316      14.6948      0.00000
    317      14.8461      0.00000
    318      14.8470      0.00000
    319      14.9614      0.00000
    320      14.9614      0.00000
    321      14.9890      0.00000
    322      15.1150      0.00000
    323      15.1836      0.00000
    324      15.1836      0.00000
    325      15.2923      0.00000
    326      15.2923      0.00000
    327      15.2958      0.00000
    328      15.5052      0.00000
    329      15.6093      0.00000
    330      15.6207      0.00000
    331      15.6207      0.00000
    332      15.6514      0.00000
    333      15.6514      0.00000
    334      15.9392      0.00000
    335      15.9629      0.00000
    336      15.9629      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6595      1.00000
      2     -51.6585      1.00000
      3     -51.6585      1.00000
      4     -51.6566      1.00000
      5     -51.6566      1.00000
      6     -51.6556      1.00000
      7     -51.6342      1.00000
      8     -51.6336      1.00000
      9     -51.6336      1.00000
     10     -51.6327      1.00000
     11     -51.6327      1.00000
     12     -51.6323      1.00000
     13     -51.6310      1.00000
     14     -51.6306      1.00000
     15     -51.6276      1.00000
     16     -51.6276      1.00000
     17     -51.6274      1.00000
     18     -51.6272      1.00000
     19     -51.6272      1.00000
     20     -51.6266      1.00000
     21     -51.6265      1.00000
     22     -51.6265      1.00000
     23     -51.6265      1.00000
     24     -51.6265      1.00000
     25     -51.6010      1.00000
     26     -51.6010      1.00000
     27     -51.6010      1.00000
     28     -51.6010      1.00000
     29     -51.5995      1.00000
     30     -51.5995      1.00000
     31     -51.5654      1.00000
     32     -51.5651      1.00000
     33     -51.5651      1.00000
     34     -51.5649      1.00000
     35     -51.5644      1.00000
     36     -51.5644      1.00000
     37     -51.5618      1.00000
     38     -51.5618      1.00000
     39     -51.5518      1.00000
     40     -51.1987      1.00000
     41     -51.1987      1.00000
     42     -51.1986      1.00000
     43     -51.1628      1.00000
     44     -51.1628      1.00000
     45     -51.1628      1.00000
     46     -50.7519      1.00000
     47     -50.7519      1.00000
     48     -50.7519      1.00000
     49      -8.7634      1.00000
     50      -7.9505      1.00000
     51      -7.8833      1.00000
     52      -7.8833      1.00000
     53      -7.8633      1.00000
     54      -7.7905      1.00000
     55      -7.7905      1.00000
     56      -7.1720      1.00000
     57      -6.9005      1.00000
     58      -6.9005      1.00000
     59      -6.8985      1.00000
     60      -6.8985      1.00000
     61      -6.8803      1.00000
     62      -6.7654      1.00000
     63      -6.7654      1.00000
     64      -6.7155      1.00000
     65      -6.7042      1.00000
     66      -6.7042      1.00000
     67      -6.4900      1.00000
     68      -6.4775      1.00000
     69      -6.4775      1.00000
     70      -6.4535      1.00000
     71      -6.3517      1.00000
     72      -6.3517      1.00000
     73      -6.1685      1.00000
     74      -6.1570      1.00000
     75      -6.1316      1.00000
     76      -6.1316      1.00000
     77      -6.0349      1.00000
     78      -5.9053      1.00000
     79      -5.9053      1.00000
     80      -5.8014      1.00000
     81      -1.5570      1.00000
     82      -0.7170      1.00000
     83      -0.4070      1.00000
     84      -0.2270      1.00000
     85      -0.2270      1.00000
     86       0.0903      1.00000
     87       0.0903      1.00000
     88       0.1281      1.00000
     89       0.1559      1.00000
     90       0.1559      1.00000
     91       0.4562      1.00000
     92       0.4562      1.00000
     93       0.4623      1.00000
     94       0.6418      1.00000
     95       0.6418      1.00000
     96       0.9108      1.00000
     97       0.9489      1.00000
     98       0.9489      1.00000
     99       1.0679      1.00000
    100       1.0705      1.00000
    101       1.0705      1.00000
    102       1.1410      1.00000
    103       1.1410      1.00000
    104       1.2170      1.00000
    105       1.2761      1.00000
    106       1.6325      1.00000
    107       1.6325      1.00000
    108       1.7898      1.00000
    109       1.7898      1.00000
    110       1.8798      1.00000
    111       1.9210      1.00000
    112       1.9464      1.00000
    113       1.9464      1.00000
    114       1.9552      1.00000
    115       1.9552      1.00000
    116       1.9944      1.00000
    117       2.0234      1.00000
    118       2.0234      1.00000
    119       2.0400      1.00000
    120       2.0509      1.00000
    121       2.0681      1.00000
    122       2.0681      1.00000
    123       2.1243      1.00000
    124       2.1643      1.00000
    125       2.1643      1.00000
    126       2.2164      1.00000
    127       2.2297      1.00000
    128       2.3433      1.00000
    129       2.3433      1.00000
    130       2.3669      1.00000
    131       2.3669      1.00000
    132       2.4851      1.00000
    133       2.4851      1.00000
    134       2.5956      1.00000
    135       2.5956      1.00000
    136       2.8731      1.00000
    137       2.8731      1.00000
    138       2.8973      1.00000
    139       2.9448      1.00000
    140       2.9711      1.00000
    141       2.9773      1.00000
    142       2.9798      1.00000
    143       2.9798      1.00000
    144       3.0583      1.00000
    145       3.0583      1.00000
    146       3.1255      1.00000
    147       3.1332      1.00000
    148       3.1332      1.00000
    149       3.1391      1.00000
    150       3.2019      1.00000
    151       3.2019      1.00000
    152       3.3333      1.00000
    153       3.3754      1.00000
    154       3.3754      1.00000
    155       3.3959      1.00000
    156       3.5253      1.00000
    157       3.5253      1.00000
    158       3.6413      1.00000
    159       3.7560      1.00000
    160       3.9640      1.00000
    161       3.9640      1.00000
    162       4.1441      1.00000
    163       4.1727      1.00000
    164       4.1727      1.00000
    165       4.1971      1.00000
    166       4.1971      1.00000
    167       4.2313      1.00000
    168       4.4860      1.00000
    169       4.5619      1.00000
    170       4.5619      1.00000
    171       4.6601      1.00000
    172       4.6601      1.00000
    173       4.7568      1.00000
    174       4.8267      1.00000
    175       4.8842      1.00000
    176       4.8842      1.00000
    177       5.1471      1.00000
    178       5.1698      1.00000
    179       5.1698      1.00000
    180       5.1752      1.00000
    181       5.1752      1.00000
    182       5.3342      1.00000
    183       5.3342      1.00000
    184       5.3945      1.00000
    185       5.4385      1.00000
    186       5.5426      1.00000
    187       5.5783      1.00000
    188       5.5783      1.00000
    189       5.6091      1.00000
    190       5.6260      1.00000
    191       5.6260      1.00000
    192       5.6272      1.00000
    193       5.6467      1.00000
    194       5.6467      1.00000
    195       5.6559      1.00000
    196       5.6559      1.00000
    197       5.7107      1.00000
    198       5.7255      1.00000
    199       5.7414      1.00000
    200       5.7414      1.00000
    201       5.7829      1.00000
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    203       5.7849      1.00000
    204       5.7975      1.00000
    205       5.8545      1.00000
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    207       5.9056      1.00000
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    210       5.9678      1.00000
    211       5.9678      1.00000
    212       5.9722      1.00000
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    224       6.4725      1.00000
    225       6.5634      1.18127
    226       6.6437      1.08722
    227       6.6437      1.05079
    228       6.6761      0.75229
    229       6.7585      0.22829
    230       6.7585      0.20974
    231       6.8467      0.05565
    232       6.8467      0.04029
    233       6.8666      0.02157
    234       6.9892      0.00000
    235       7.0155      0.00000
    236       7.0155      0.00000
    237       8.0090      0.00000
    238       8.0090      0.00000
    239       8.0541      0.00000
    240       8.0541      0.00000
    241       8.0692      0.00000
    242       8.0850      0.00000
    243       8.1492      0.00000
    244       8.1492      0.00000
    245       8.1637      0.00000
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    248       8.2543      0.00000
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    250       8.3029      0.00000
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    262      10.7732      0.00000
    263      10.7732      0.00000
    264      11.0377      0.00000
    265      11.0377      0.00000
    266      11.1804      0.00000
    267      11.2029      0.00000
    268      11.2202      0.00000
    269      11.2202      0.00000
    270      11.5035      0.00000
    271      11.5770      0.00000
    272      11.5770      0.00000
    273      11.6807      0.00000
    274      11.6807      0.00000
    275      11.8955      0.00000
    276      12.0141      0.00000
    277      12.1670      0.00000
    278      12.2339      0.00000
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    280      12.2434      0.00000
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    286      12.6591      0.00000
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    291      12.9892      0.00000
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    293      13.0375      0.00000
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    296      13.2153      0.00000
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    300      13.4076      0.00000
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    315      14.8431      0.00000
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    318      14.9407      0.00000
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    321      15.0082      0.00000
    322      15.0246      0.00000
    323      15.0246      0.00000
    324      15.2472      0.00000
    325      15.3607      0.00000
    326      15.3653      0.00000
    327      15.4035      0.00000
    328      15.4035      0.00000
    329      15.4429      0.00000
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    331      15.5830      0.00000
    332      15.5830      0.00000
    333      15.5880      0.00000
    334      15.6358      0.00000
    335      15.6358      0.00000
    336      15.6426      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6595      1.00000
      2     -51.6585      1.00000
      3     -51.6585      1.00000
      4     -51.6566      1.00000
      5     -51.6566      1.00000
      6     -51.6556      1.00000
      7     -51.6341      1.00000
      8     -51.6337      1.00000
      9     -51.6336      1.00000
     10     -51.6328      1.00000
     11     -51.6327      1.00000
     12     -51.6323      1.00000
     13     -51.6308      1.00000
     14     -51.6307      1.00000
     15     -51.6278      1.00000
     16     -51.6276      1.00000
     17     -51.6273      1.00000
     18     -51.6272      1.00000
     19     -51.6269      1.00000
     20     -51.6268      1.00000
     21     -51.6266      1.00000
     22     -51.6265      1.00000
     23     -51.6265      1.00000
     24     -51.6265      1.00000
     25     -51.6010      1.00000
     26     -51.6010      1.00000
     27     -51.6010      1.00000
     28     -51.6010      1.00000
     29     -51.5995      1.00000
     30     -51.5995      1.00000
     31     -51.5654      1.00000
     32     -51.5651      1.00000
     33     -51.5651      1.00000
     34     -51.5649      1.00000
     35     -51.5644      1.00000
     36     -51.5644      1.00000
     37     -51.5618      1.00000
     38     -51.5618      1.00000
     39     -51.5518      1.00000
     40     -51.1986      1.00000
     41     -51.1986      1.00000
     42     -51.1986      1.00000
     43     -51.1628      1.00000
     44     -51.1628      1.00000
     45     -51.1628      1.00000
     46     -50.7519      1.00000
     47     -50.7519      1.00000
     48     -50.7519      1.00000
     49      -8.5519      1.00000
     50      -8.4730      1.00000
     51      -7.8681      1.00000
     52      -7.8467      1.00000
     53      -7.8442      1.00000
     54      -7.7559      1.00000
     55      -7.2926      1.00000
     56      -7.2918      1.00000
     57      -7.1218      1.00000
     58      -7.1164      1.00000
     59      -7.1075      1.00000
     60      -6.9135      1.00000
     61      -6.7239      1.00000
     62      -6.7219      1.00000
     63      -6.6764      1.00000
     64      -6.6165      1.00000
     65      -6.6020      1.00000
     66      -6.5959      1.00000
     67      -6.5798      1.00000
     68      -6.4426      1.00000
     69      -6.4155      1.00000
     70      -6.3953      1.00000
     71      -6.3133      1.00000
     72      -6.3019      1.00000
     73      -6.2825      1.00000
     74      -6.2296      1.00000
     75      -6.1923      1.00000
     76      -6.0671      1.00000
     77      -6.0086      1.00000
     78      -5.9492      1.00000
     79      -5.9156      1.00000
     80      -5.8568      1.00000
     81      -1.0461      1.00000
     82      -0.9416      1.00000
     83      -0.5321      1.00000
     84      -0.3281      1.00000
     85      -0.0679      1.00000
     86       0.0677      1.00000
     87       0.0702      1.00000
     88       0.1724      1.00000
     89       0.2078      1.00000
     90       0.2512      1.00000
     91       0.2710      1.00000
     92       0.3182      1.00000
     93       0.3981      1.00000
     94       0.4515      1.00000
     95       0.4534      1.00000
     96       0.6632      1.00000
     97       0.7450      1.00000
     98       0.9454      1.00000
     99       1.1119      1.00000
    100       1.1192      1.00000
    101       1.1528      1.00000
    102       1.1885      1.00000
    103       1.3597      1.00000
    104       1.3709      1.00000
    105       1.3984      1.00000
    106       1.4442      1.00000
    107       1.4751      1.00000
    108       1.5069      1.00000
    109       1.5699      1.00000
    110       1.6146      1.00000
    111       1.7476      1.00000
    112       1.8100      1.00000
    113       1.8390      1.00000
    114       1.8637      1.00000
    115       1.8704      1.00000
    116       1.8882      1.00000
    117       1.8989      1.00000
    118       1.9037      1.00000
    119       1.9605      1.00000
    120       2.1025      1.00000
    121       2.3308      1.00000
    122       2.3310      1.00000
    123       2.3490      1.00000
    124       2.3608      1.00000
    125       2.3725      1.00000
    126       2.4892      1.00000
    127       2.5194      1.00000
    128       2.5414      1.00000
    129       2.5523      1.00000
    130       2.5950      1.00000
    131       2.6028      1.00000
    132       2.6344      1.00000
    133       2.6720      1.00000
    134       2.6798      1.00000
    135       2.6826      1.00000
    136       2.7434      1.00000
    137       2.7877      1.00000
    138       2.8028      1.00000
    139       2.8170      1.00000
    140       2.9656      1.00000
    141       2.9686      1.00000
    142       2.9699      1.00000
    143       3.0278      1.00000
    144       3.0674      1.00000
    145       3.0677      1.00000
    146       3.1210      1.00000
    147       3.1245      1.00000
    148       3.1883      1.00000
    149       3.2523      1.00000
    150       3.3025      1.00000
    151       3.3466      1.00000
    152       3.3482      1.00000
    153       3.3699      1.00000
    154       3.3934      1.00000
    155       3.4421      1.00000
    156       3.4966      1.00000
    157       3.6798      1.00000
    158       3.6988      1.00000
    159       3.8831      1.00000
    160       3.8981      1.00000
    161       3.9363      1.00000
    162       4.0148      1.00000
    163       4.0773      1.00000
    164       4.1008      1.00000
    165       4.1178      1.00000
    166       4.1671      1.00000
    167       4.2678      1.00000
    168       4.2786      1.00000
    169       4.2859      1.00000
    170       4.2904      1.00000
    171       4.3556      1.00000
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    174       4.8856      1.00000
    175       4.9254      1.00000
    176       4.9514      1.00000
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    179       5.3094      1.00000
    180       5.3326      1.00000
    181       5.3653      1.00000
    182       5.3847      1.00000
    183       5.4201      1.00000
    184       5.4303      1.00000
    185       5.4371      1.00000
    186       5.4964      1.00000
    187       5.5147      1.00000
    188       5.5271      1.00000
    189       5.5555      1.00000
    190       5.5738      1.00000
    191       5.5760      1.00000
    192       5.5825      1.00000
    193       5.6164      1.00000
    194       5.6193      1.00000
    195       5.6206      1.00000
    196       5.6327      1.00000
    197       5.6732      1.00000
    198       5.7015      1.00000
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    200       5.7110      1.00000
    201       5.7153      1.00000
    202       5.7541      1.00000
    203       5.7745      1.00000
    204       5.7792      1.00000
    205       5.7969      1.00000
    206       5.8100      1.00000
    207       5.8489      1.00000
    208       5.8543      1.00000
    209       5.8891      1.00000
    210       5.9399      1.00000
    211       5.9436      1.00000
    212       6.0132      1.00000
    213       6.0132      1.00000
    214       6.0744      1.00000
    215       6.1008      1.00000
    216       6.1020      1.00000
    217       6.1892      1.00000
    218       6.2025      1.00000
    219       6.2207      1.00000
    220       6.2708      1.00000
    221       6.2760      1.00000
    222       6.3575      1.00000
    223       6.3815      1.00000
    224       6.4662      1.00000
    225       6.8382      0.60430
    226       6.8726      0.45981
    227       6.9028      0.32762
    228       6.9821      0.11318
    229       7.1993      0.00005
    230       7.2124     -0.00033
    231       7.2406     -0.00143
    232       7.3401     -0.00253
    233       7.3550     -0.00129
    234       7.3699      0.00000
    235       7.4756      0.00000
    236       7.4785      0.00000
    237       7.5197      0.00000
    238       7.5210      0.00000
    239       7.5947      0.00000
    240       7.6655      0.00000
    241       7.6825      0.00000
    242       7.7132      0.00000
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    247       8.0301      0.00000
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    250       8.2093      0.00000
    251       8.2115      0.00000
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    256       8.3913      0.00000
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    259      10.0238      0.00000
    260      10.0506      0.00000
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    262      10.3547      0.00000
    263      10.5049      0.00000
    264      10.5152      0.00000
    265      10.5623      0.00000
    266      10.7584      0.00000
    267      11.1296      0.00000
    268      11.1998      0.00000
    269      11.2796      0.00000
    270      11.5565      0.00000
    271      11.5689      0.00000
    272      11.6484      0.00000
    273      11.6530      0.00000
    274      11.8422      0.00000
    275      11.8611      0.00000
    276      12.0404      0.00000
    277      12.1082      0.00000
    278      12.1402      0.00000
    279      12.2043      0.00000
    280      12.3890      0.00000
    281      12.4008      0.00000
    282      12.6851      0.00000
    283      12.7196      0.00000
    284      12.7417      0.00000
    285      12.7821      0.00000
    286      12.7909      0.00000
    287      12.8126      0.00000
    288      12.8407      0.00000
    289      12.8446      0.00000
    290      12.8982      0.00000
    291      12.9232      0.00000
    292      13.0706      0.00000
    293      13.0933      0.00000
    294      13.2063      0.00000
    295      13.2247      0.00000
    296      13.3026      0.00000
    297      13.3483      0.00000
    298      13.3547      0.00000
    299      13.3622      0.00000
    300      13.4589      0.00000
    301      13.4861      0.00000
    302      13.5956      0.00000
    303      13.6374      0.00000
    304      13.6960      0.00000
    305      13.7037      0.00000
    306      13.8271      0.00000
    307      13.8472      0.00000
    308      13.9506      0.00000
    309      13.9707      0.00000
    310      13.9756      0.00000
    311      14.0548      0.00000
    312      14.0746      0.00000
    313      14.1446      0.00000
    314      14.2550      0.00000
    315      14.2958      0.00000
    316      14.3522      0.00000
    317      14.4138      0.00000
    318      14.4151      0.00000
    319      14.5382      0.00000
    320      14.6064      0.00000
    321      14.7972      0.00000
    322      14.8365      0.00000
    323      14.9261      0.00000
    324      14.9462      0.00000
    325      14.9707      0.00000
    326      15.0007      0.00000
    327      15.1191      0.00000
    328      15.1224      0.00000
    329      15.1690      0.00000
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    331      15.2897      0.00000
    332      15.3282      0.00000
    333      15.3689      0.00000
    334      15.4852      0.00000
    335      15.4855      0.00000
    336      15.4950      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6595      1.00000
      2     -51.6585      1.00000
      3     -51.6585      1.00000
      4     -51.6566      1.00000
      5     -51.6566      1.00000
      6     -51.6556      1.00000
      7     -51.6341      1.00000
      8     -51.6337      1.00000
      9     -51.6336      1.00000
     10     -51.6328      1.00000
     11     -51.6327      1.00000
     12     -51.6323      1.00000
     13     -51.6308      1.00000
     14     -51.6307      1.00000
     15     -51.6278      1.00000
     16     -51.6276      1.00000
     17     -51.6273      1.00000
     18     -51.6272      1.00000
     19     -51.6268      1.00000
     20     -51.6268      1.00000
     21     -51.6266      1.00000
     22     -51.6265      1.00000
     23     -51.6265      1.00000
     24     -51.6265      1.00000
     25     -51.6010      1.00000
     26     -51.6010      1.00000
     27     -51.6010      1.00000
     28     -51.6010      1.00000
     29     -51.5995      1.00000
     30     -51.5995      1.00000
     31     -51.5654      1.00000
     32     -51.5651      1.00000
     33     -51.5651      1.00000
     34     -51.5649      1.00000
     35     -51.5644      1.00000
     36     -51.5644      1.00000
     37     -51.5618      1.00000
     38     -51.5618      1.00000
     39     -51.5518      1.00000
     40     -51.1987      1.00000
     41     -51.1986      1.00000
     42     -51.1986      1.00000
     43     -51.1628      1.00000
     44     -51.1628      1.00000
     45     -51.1628      1.00000
     46     -50.7519      1.00000
     47     -50.7519      1.00000
     48     -50.7519      1.00000
     49      -8.3929      1.00000
     50      -8.2646      1.00000
     51      -8.2629      1.00000
     52      -8.2576      1.00000
     53      -7.5089      1.00000
     54      -7.5018      1.00000
     55      -7.4980      1.00000
     56      -7.4426      1.00000
     57      -7.0908      1.00000
     58      -7.0765      1.00000
     59      -7.0364      1.00000
     60      -6.9485      1.00000
     61      -6.6434      1.00000
     62      -6.6376      1.00000
     63      -6.6211      1.00000
     64      -6.6083      1.00000
     65      -6.5731      1.00000
     66      -6.5479      1.00000
     67      -6.4976      1.00000
     68      -6.4717      1.00000
     69      -6.4437      1.00000
     70      -6.4045      1.00000
     71      -6.3880      1.00000
     72      -6.3553      1.00000
     73      -6.3276      1.00000
     74      -6.2143      1.00000
     75      -6.1928      1.00000
     76      -6.0411      1.00000
     77      -6.0230      1.00000
     78      -5.9948      1.00000
     79      -5.8999      1.00000
     80      -5.8981      1.00000
     81      -0.7993      1.00000
     82      -0.6990      1.00000
     83      -0.6684      1.00000
     84      -0.4643      1.00000
     85      -0.2760      1.00000
     86      -0.2711      1.00000
     87      -0.2138      1.00000
     88       0.2529      1.00000
     89       0.3021      1.00000
     90       0.3571      1.00000
     91       0.4020      1.00000
     92       0.5504      1.00000
     93       0.6032      1.00000
     94       0.7083      1.00000
     95       0.7266      1.00000
     96       0.7433      1.00000
     97       0.8334      1.00000
     98       0.8679      1.00000
     99       0.9615      1.00000
    100       0.9688      1.00000
    101       1.0842      1.00000
    102       1.1365      1.00000
    103       1.1474      1.00000
    104       1.2344      1.00000
    105       1.2386      1.00000
    106       1.2465      1.00000
    107       1.2495      1.00000
    108       1.2892      1.00000
    109       1.3339      1.00000
    110       1.3802      1.00000
    111       1.5462      1.00000
    112       1.6044      1.00000
    113       1.8961      1.00000
    114       1.9640      1.00000
    115       1.9929      1.00000
    116       1.9993      1.00000
    117       2.0235      1.00000
    118       2.0937      1.00000
    119       2.1546      1.00000
    120       2.1926      1.00000
    121       2.2945      1.00000
    122       2.3839      1.00000
    123       2.4100      1.00000
    124       2.4306      1.00000
    125       2.4804      1.00000
    126       2.5730      1.00000
    127       2.5885      1.00000
    128       2.6206      1.00000
    129       2.6292      1.00000
    130       2.6819      1.00000
    131       2.7137      1.00000
    132       2.7162      1.00000
    133       2.7239      1.00000
    134       2.7344      1.00000
    135       2.7536      1.00000
    136       2.7682      1.00000
    137       2.7743      1.00000
    138       2.8289      1.00000
    139       2.8383      1.00000
    140       2.8512      1.00000
    141       2.8650      1.00000
    142       2.9005      1.00000
    143       2.9093      1.00000
    144       2.9658      1.00000
    145       3.0301      1.00000
    146       3.0691      1.00000
    147       3.1022      1.00000
    148       3.1235      1.00000
    149       3.2236      1.00000
    150       3.2303      1.00000
    151       3.2556      1.00000
    152       3.2891      1.00000
    153       3.3374      1.00000
    154       3.4019      1.00000
    155       3.5105      1.00000
    156       3.5189      1.00000
    157       3.7564      1.00000
    158       3.8151      1.00000
    159       3.9549      1.00000
    160       3.9664      1.00000
    161       3.9875      1.00000
    162       4.0139      1.00000
    163       4.0985      1.00000
    164       4.1242      1.00000
    165       4.1405      1.00000
    166       4.1954      1.00000
    167       4.2169      1.00000
    168       4.2599      1.00000
    169       4.2736      1.00000
    170       4.4279      1.00000
    171       4.4280      1.00000
    172       4.4367      1.00000
    173       4.8989      1.00000
    174       4.9114      1.00000
    175       4.9363      1.00000
    176       4.9843      1.00000
    177       5.1913      1.00000
    178       5.2621      1.00000
    179       5.2623      1.00000
    180       5.2771      1.00000
    181       5.3063      1.00000
    182       5.3647      1.00000
    183       5.3889      1.00000
    184       5.4605      1.00000
    185       5.4741      1.00000
    186       5.4790      1.00000
    187       5.4977      1.00000
    188       5.5169      1.00000
    189       5.5824      1.00000
    190       5.5940      1.00000
    191       5.5993      1.00000
    192       5.6047      1.00000
    193       5.6084      1.00000
    194       5.6331      1.00000
    195       5.6454      1.00000
    196       5.6532      1.00000
    197       5.6749      1.00000
    198       5.6781      1.00000
    199       5.6847      1.00000
    200       5.7135      1.00000
    201       5.7282      1.00000
    202       5.7428      1.00000
    203       5.7436      1.00000
    204       5.7645      1.00000
    205       5.7676      1.00000
    206       5.7945      1.00000
    207       5.8222      1.00000
    208       5.8239      1.00000
    209       5.8802      1.00000
    210       5.8992      1.00000
    211       5.9464      1.00000
    212       5.9609      1.00000
    213       5.9929      1.00000
    214       5.9961      1.00000
    215       6.0156      1.00000
    216       6.0540      1.00000
    217       6.0804      1.00000
    218       6.0985      1.00000
    219       6.1224      1.00000
    220       6.1591      1.00000
    221       6.3000      1.00000
    222       6.3008      1.00000
    223       6.3666      1.00000
    224       6.3825      1.00000
    225       7.1884     -0.02954
    226       7.2235     -0.08672
    227       7.2711     -0.10265
    228       7.3309     -0.07096
    229       7.3624     -0.01597
    230       7.3726     -0.01410
    231       7.4037     -0.00581
    232       7.4270     -0.00336
    233       7.4961     -0.00246
    234       7.5186      0.00000
    235       7.5237      0.00000
    236       7.5864      0.00000
    237       7.6316      0.00000
    238       7.6446      0.00000
    239       7.6580      0.00000
    240       7.6929      0.00000
    241       7.7153      0.00000
    242       7.7187      0.00000
    243       7.7188      0.00000
    244       7.7465      0.00000
    245       7.7568      0.00000
    246       7.8135      0.00000
    247       7.8357      0.00000
    248       7.8689      0.00000
    249       7.9009      0.00000
    250       7.9042      0.00000
    251       7.9130      0.00000
    252       7.9705      0.00000
    253       8.1537      0.00000
    254       8.2031      0.00000
    255       8.2503      0.00000
    256       8.2716      0.00000
    257       9.9790      0.00000
    258       9.9817      0.00000
    259      10.0782      0.00000
    260      10.0819      0.00000
    261      10.3416      0.00000
    262      10.4057      0.00000
    263      10.5382      0.00000
    264      10.6184      0.00000
    265      10.6912      0.00000
    266      10.7236      0.00000
    267      10.7302      0.00000
    268      10.8794      0.00000
    269      10.9541      0.00000
    270      10.9644      0.00000
    271      11.1288      0.00000
    272      11.1495      0.00000
    273      11.3902      0.00000
    274      11.7176      0.00000
    275      11.7423      0.00000
    276      11.9540      0.00000
    277      11.9802      0.00000
    278      12.0292      0.00000
    279      12.2216      0.00000
    280      12.2491      0.00000
    281      12.2698      0.00000
    282      12.5870      0.00000
    283      12.5941      0.00000
    284      12.5962      0.00000
    285      12.6887      0.00000
    286      12.7899      0.00000
    287      12.8390      0.00000
    288      12.8494      0.00000
    289      12.9432      0.00000
    290      12.9539      0.00000
    291      13.0486      0.00000
    292      13.0757      0.00000
    293      13.1900      0.00000
    294      13.3322      0.00000
    295      13.3357      0.00000
    296      13.3560      0.00000
    297      13.3757      0.00000
    298      13.4077      0.00000
    299      13.4143      0.00000
    300      13.4816      0.00000
    301      13.4995      0.00000
    302      13.5004      0.00000
    303      13.5303      0.00000
    304      13.5330      0.00000
    305      13.6927      0.00000
    306      13.7536      0.00000
    307      13.7675      0.00000
    308      13.8019      0.00000
    309      13.8126      0.00000
    310      13.9818      0.00000
    311      13.9944      0.00000
    312      14.1502      0.00000
    313      14.2328      0.00000
    314      14.3406      0.00000
    315      14.3737      0.00000
    316      14.5920      0.00000
    317      14.6105      0.00000
    318      14.6607      0.00000
    319      14.7284      0.00000
    320      14.8082      0.00000
    321      14.9171      0.00000
    322      14.9707      0.00000
    323      15.1403      0.00000
    324      15.1420      0.00000
    325      15.1573      0.00000
    326      15.1867      0.00000
    327      15.3058      0.00000
    328      15.3548      0.00000
    329      15.4036      0.00000
    330      15.4472      0.00000
    331      15.4595      0.00000
    332      15.5726      0.00000
    333      15.5780      0.00000
    334      15.6685      0.00000
    335      15.6953      0.00000
    336      15.7795      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6595      1.00000
      2     -51.6585      1.00000
      3     -51.6585      1.00000
      4     -51.6566      1.00000
      5     -51.6566      1.00000
      6     -51.6556      1.00000
      7     -51.6342      1.00000
      8     -51.6336      1.00000
      9     -51.6336      1.00000
     10     -51.6327      1.00000
     11     -51.6327      1.00000
     12     -51.6323      1.00000
     13     -51.6309      1.00000
     14     -51.6307      1.00000
     15     -51.6276      1.00000
     16     -51.6276      1.00000
     17     -51.6274      1.00000
     18     -51.6272      1.00000
     19     -51.6272      1.00000
     20     -51.6266      1.00000
     21     -51.6265      1.00000
     22     -51.6265      1.00000
     23     -51.6265      1.00000
     24     -51.6265      1.00000
     25     -51.6010      1.00000
     26     -51.6010      1.00000
     27     -51.6010      1.00000
     28     -51.6010      1.00000
     29     -51.5995      1.00000
     30     -51.5995      1.00000
     31     -51.5654      1.00000
     32     -51.5651      1.00000
     33     -51.5651      1.00000
     34     -51.5649      1.00000
     35     -51.5644      1.00000
     36     -51.5644      1.00000
     37     -51.5618      1.00000
     38     -51.5618      1.00000
     39     -51.5518      1.00000
     40     -51.1987      1.00000
     41     -51.1987      1.00000
     42     -51.1987      1.00000
     43     -51.1628      1.00000
     44     -51.1628      1.00000
     45     -51.1628      1.00000
     46     -50.7519      1.00000
     47     -50.7519      1.00000
     48     -50.7519      1.00000
     49      -8.2977      1.00000
     50      -8.2779      1.00000
     51      -8.1778      1.00000
     52      -8.1778      1.00000
     53      -7.7717      1.00000
     54      -7.7717      1.00000
     55      -7.6645      1.00000
     56      -7.6103      1.00000
     57      -6.8249      1.00000
     58      -6.7825      1.00000
     59      -6.7772      1.00000
     60      -6.7772      1.00000
     61      -6.6291      1.00000
     62      -6.6291      1.00000
     63      -6.5736      1.00000
     64      -6.5736      1.00000
     65      -6.5619      1.00000
     66      -6.5619      1.00000
     67      -6.5056      1.00000
     68      -6.4604      1.00000
     69      -6.4601      1.00000
     70      -6.4601      1.00000
     71      -6.4163      1.00000
     72      -6.4163      1.00000
     73      -6.3774      1.00000
     74      -6.2795      1.00000
     75      -6.2795      1.00000
     76      -6.0655      1.00000
     77      -6.0229      1.00000
     78      -6.0229      1.00000
     79      -5.9320      1.00000
     80      -5.9290      1.00000
     81      -0.7368      1.00000
     82      -0.6062      1.00000
     83      -0.6062      1.00000
     84      -0.4963      1.00000
     85      -0.3750      1.00000
     86      -0.3750      1.00000
     87      -0.0253      1.00000
     88       0.2336      1.00000
     89       0.3823      1.00000
     90       0.3823      1.00000
     91       0.4957      1.00000
     92       0.4957      1.00000
     93       0.5188      1.00000
     94       0.5292      1.00000
     95       0.5409      1.00000
     96       0.5409      1.00000
     97       0.8453      1.00000
     98       0.9542      1.00000
     99       0.9542      1.00000
    100       1.0063      1.00000
    101       1.1007      1.00000
    102       1.1007      1.00000
    103       1.1087      1.00000
    104       1.1087      1.00000
    105       1.1783      1.00000
    106       1.1783      1.00000
    107       1.3884      1.00000
    108       1.4592      1.00000
    109       1.7716      1.00000
    110       1.7716      1.00000
    111       1.8038      1.00000
    112       1.8039      1.00000
    113       1.8185      1.00000
    114       1.8185      1.00000
    115       2.0014      1.00000
    116       2.0191      1.00000
    117       2.0191      1.00000
    118       2.0217      1.00000
    119       2.0217      1.00000
    120       2.0259      1.00000
    121       2.3104      1.00000
    122       2.3741      1.00000
    123       2.3741      1.00000
    124       2.3824      1.00000
    125       2.3824      1.00000
    126       2.4888      1.00000
    127       2.5076      1.00000
    128       2.5286      1.00000
    129       2.5286      1.00000
    130       2.5347      1.00000
    131       2.5347      1.00000
    132       2.6054      1.00000
    133       2.6054      1.00000
    134       2.6327      1.00000
    135       2.6458      1.00000
    136       2.6690      1.00000
    137       2.6690      1.00000
    138       2.8348      1.00000
    139       2.8348      1.00000
    140       2.8383      1.00000
    141       2.8525      1.00000
    142       2.8613      1.00000
    143       2.8613      1.00000
    144       3.0331      1.00000
    145       3.0662      1.00000
    146       3.0662      1.00000
    147       3.0678      1.00000
    148       3.0861      1.00000
    149       3.0861      1.00000
    150       3.1210      1.00000
    151       3.1885      1.00000
    152       3.1885      1.00000
    153       3.3769      1.00000
    154       3.3769      1.00000
    155       3.5029      1.00000
    156       3.6541      1.00000
    157       3.7273      1.00000
    158       3.7542      1.00000
    159       3.7542      1.00000
    160       3.8523      1.00000
    161       3.8523      1.00000
    162       4.0763      1.00000
    163       4.0763      1.00000
    164       4.3851      1.00000
    165       4.4168      1.00000
    166       4.5009      1.00000
    167       4.5822      1.00000
    168       4.5822      1.00000
    169       4.8467      1.00000
    170       4.8921      1.00000
    171       4.9308      1.00000
    172       4.9308      1.00000
    173       4.9993      1.00000
    174       4.9993      1.00000
    175       5.0386      1.00000
    176       5.0386      1.00000
    177       5.2145      1.00000
    178       5.2145      1.00000
    179       5.2206      1.00000
    180       5.2206      1.00000
    181       5.2299      1.00000
    182       5.2393      1.00000
    183       5.3075      1.00000
    184       5.3075      1.00000
    185       5.3505      1.00000
    186       5.3505      1.00000
    187       5.3972      1.00000
    188       5.4042      1.00000
    189       5.5432      1.00000
    190       5.5573      1.00000
    191       5.5573      1.00000
    192       5.5828      1.00000
    193       5.5828      1.00000
    194       5.6054      1.00000
    195       5.6196      1.00000
    196       5.6196      1.00000
    197       5.6444      1.00000
    198       5.6786      1.00000
    199       5.6917      1.00000
    200       5.6917      1.00000
    201       5.7359      1.00000
    202       5.7436      1.00000
    203       5.7930      1.00000
    204       5.7930      1.00000
    205       5.8331      1.00000
    206       5.8331      1.00000
    207       5.8549      1.00000
    208       5.8549      1.00000
    209       5.8585      1.00000
    210       5.9368      1.00000
    211       5.9368      1.00000
    212       5.9417      1.00000
    213       5.9461      1.00000
    214       5.9461      1.00000
    215       5.9884      1.00000
    216       6.0099      1.00000
    217       6.0405      1.00000
    218       6.0405      1.00000
    219       6.0486      1.00000
    220       6.0486      1.00000
    221       6.1047      1.00000
    222       6.2238      1.00000
    223       6.2238      1.00000
    224       6.2306      1.00000
    225       7.2046     -0.02962
    226       7.2046     -0.04836
    227       7.2229     -0.04539
    228       7.3576     -0.05573
    229       7.3576     -0.01702
    230       7.4247     -0.01955
    231       7.4251     -0.00686
    232       7.4445     -0.00465
    233       7.4445     -0.00235
    234       7.5411      0.00000
    235       7.5411      0.00000
    236       7.5853      0.00000
    237       7.6085      0.00000
    238       7.6085      0.00000
    239       7.6878      0.00000
    240       7.6878      0.00000
    241       7.6972      0.00000
    242       7.7475      0.00000
    243       7.7475      0.00000
    244       7.7594      0.00000
    245       7.8890      0.00000
    246       7.8890      0.00000
    247       7.9700      0.00000
    248       8.0446      0.00000
    249       8.1984      0.00000
    250       8.1984      0.00000
    251       8.2190      0.00000
    252       8.2626      0.00000
    253       8.2626      0.00000
    254       8.3365      0.00000
    255       8.3503      0.00000
    256       8.3503      0.00000
    257       9.2533      0.00000
    258       9.6386      0.00000
    259       9.6386      0.00000
    260       9.9746      0.00000
    261      10.0967      0.00000
    262      10.2095      0.00000
    263      10.2095      0.00000
    264      10.3082      0.00000
    265      10.3583      0.00000
    266      10.3583      0.00000
    267      10.5307      0.00000
    268      10.8734      0.00000
    269      10.8734      0.00000
    270      10.9535      0.00000
    271      10.9535      0.00000
    272      11.1849      0.00000
    273      11.3750      0.00000
    274      11.3750      0.00000
    275      11.6591      0.00000
    276      11.6591      0.00000
    277      11.7073      0.00000
    278      11.7576      0.00000
    279      11.8502      0.00000
    280      11.9986      0.00000
    281      12.1060      0.00000
    282      12.1060      0.00000
    283      12.1200      0.00000
    284      12.1200      0.00000
    285      12.3850      0.00000
    286      12.4385      0.00000
    287      12.6756      0.00000
    288      12.6756      0.00000
    289      12.8245      0.00000
    290      12.8245      0.00000
    291      13.3721      0.00000
    292      13.4248      0.00000
    293      13.4248      0.00000
    294      13.4303      0.00000
    295      13.4303      0.00000
    296      13.4680      0.00000
    297      13.5386      0.00000
    298      13.6062      0.00000
    299      13.6106      0.00000
    300      13.7263      0.00000
    301      13.7263      0.00000
    302      13.7348      0.00000
    303      13.7348      0.00000
    304      13.8763      0.00000
    305      13.8763      0.00000
    306      14.0234      0.00000
    307      14.1527      0.00000
    308      14.5801      0.00000
    309      14.5801      0.00000
    310      14.6357      0.00000
    311      14.6701      0.00000
    312      14.6701      0.00000
    313      14.6884      0.00000
    314      14.6884      0.00000
    315      14.7240      0.00000
    316      14.7240      0.00000
    317      14.8722      0.00000
    318      14.8742      0.00000
    319      14.9807      0.00000
    320      14.9807      0.00000
    321      15.0279      0.00000
    322      15.1410      0.00000
    323      15.2416      0.00000
    324      15.2416      0.00000
    325      15.3047      0.00000
    326      15.3109      0.00000
    327      15.3109      0.00000
    328      15.5340      0.00000
    329      15.6227      0.00000
    330      15.6542      0.00000
    331      15.6542      0.00000
    332      15.6846      0.00000
    333      15.6846      0.00000
    334      15.9784      0.00000
    335      15.9863      0.00000
    336      15.9863      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.503  14.495  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 14.495  24.709  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.001  -0.001   5.731   0.000   0.000  16.469   0.001   0.000
 -0.001  -0.001   0.000   5.731   0.000   0.001  16.469   0.000
 -0.001  -0.001   0.000   0.000   5.731   0.000   0.000  16.469
 pseudopotential strength for first ion, spin component:           2
  8.502  14.493  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 14.493  24.707  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.000  -0.001   5.731   0.000   0.000  16.467   0.000   0.000
 -0.000  -0.001   0.000   5.731   0.000   0.000  16.467   0.000
 -0.001  -0.001   0.000   0.000   5.731   0.000   0.000  16.467
 total augmentation occupancy for first ion, spin component:           1
  3.672  -1.019   0.015   0.015   0.008  -0.002  -0.002  -0.001
 -1.019   0.338  -0.004  -0.004   0.001   0.001   0.001   0.000
  0.015  -0.004   1.211  -0.027  -0.022  -0.086   0.002   0.002
  0.015  -0.004  -0.027   1.211  -0.022   0.002  -0.086   0.002
  0.008   0.001  -0.022  -0.022   1.220   0.002   0.002  -0.087
 -0.002   0.001  -0.086   0.002   0.002   0.007  -0.000  -0.000
 -0.002   0.001   0.002  -0.086   0.002  -0.000   0.007  -0.000
 -0.001   0.000   0.002   0.002  -0.087  -0.000  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.020  -0.008  -0.003  -0.003   0.001   0.000   0.000  -0.000
 -0.008   0.004  -0.001  -0.001   0.001   0.000   0.000  -0.000
 -0.003  -0.001   0.009   0.002  -0.003  -0.000  -0.000   0.000
 -0.003  -0.001   0.002   0.009  -0.003  -0.000  -0.000   0.000
  0.001   0.001  -0.003  -0.003   0.011   0.000   0.000  -0.001
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.388   0.358   0.000   0.747
    2        0.388   0.358   0.000   0.747
    3        0.387   0.360   0.000   0.747
    4        0.387   0.360   0.000   0.747
    5        0.387   0.360   0.000   0.747
    6        0.387   0.360   0.000   0.747
    7        0.382   0.315   0.000   0.697
    8        0.422   6.533   7.372  14.327
    9        0.420   6.521   7.391  14.332
   10        0.420   6.521   7.385  14.326
   11        0.416   6.517   7.424  14.357
   12        0.394   6.457   7.383  14.234
   13        0.420   6.521   7.385  14.326
   14        0.422   6.532   7.422  14.376
   15        0.419   6.521   7.479  14.418
   16        0.420   6.521   7.391  14.332
   17        0.422   6.532   7.445  14.399
   18        0.422   6.533   7.372  14.327
   19        0.393   6.462   7.381  14.236
   20        0.422   6.532   7.422  14.376
   21        0.422   6.532   7.445  14.399
   22        0.419   6.521   7.479  14.418
   23        0.392   6.466   7.455  14.313
   24        1.343   2.342   0.000   3.685
   25        1.328   2.384   0.000   3.713
   26        1.358   2.300   0.000   3.658
   27        1.328   2.378   0.000   3.706
   28        1.342   2.337   0.000   3.679
   29        1.328   2.383   0.000   3.711
   30        1.344   2.361   0.000   3.704
   31        1.358   2.300   0.000   3.658
   32        1.326   2.388   0.000   3.714
   33        1.327   2.389   0.000   3.715
   34        1.326   2.388   0.000   3.714
   35        1.328   2.387   0.000   3.715
   36        1.328   2.378   0.000   3.706
   37        1.343   2.342   0.000   3.685
   38        1.329   2.386   0.000   3.715
   39        1.326   2.388   0.000   3.714
   40        1.328   2.383   0.000   3.711
   41        1.327   2.388   0.000   3.715
   42        1.327   2.389   0.000   3.716
   43        1.342   2.337   0.000   3.679
   44        1.328   2.387   0.000   3.715
   45        1.326   2.388   0.000   3.714
   46        1.328   2.394   0.000   3.722
   47        1.327   2.389   0.000   3.716
   48        1.328   2.393   0.000   3.722
   49        1.327   2.388   0.000   3.715
   50        1.328   2.384   0.000   3.713
   51        1.327   2.389   0.000   3.715
   52        1.344   2.361   0.000   3.704
   53        1.329   2.386   0.000   3.715
   54        1.328   2.393   0.000   3.722
   55        1.328   2.394   0.000   3.722
--------------------------------------------------
tot         51.985 182.669 118.631 353.285
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.002   0.003   0.000   0.005
    2        0.002   0.003   0.000   0.005
    3        0.001   0.003   0.000   0.004
    4        0.002   0.004   0.000   0.006
    5        0.002   0.004   0.000   0.006
    6        0.001   0.003   0.000   0.004
    7        0.019   0.027   0.000   0.046
    8       -0.000   0.000   0.015   0.015
    9       -0.000   0.000   0.037   0.037
   10       -0.000   0.000   0.049   0.049
   11        0.001   0.001   0.258   0.260
   12        0.004   0.005   0.551   0.559
   13       -0.000   0.000   0.049   0.049
   14       -0.000  -0.000   0.022   0.021
   15       -0.000   0.000   0.064   0.064
   16       -0.000   0.000   0.037   0.037
   17       -0.000  -0.000   0.041   0.040
   18       -0.000   0.000   0.015   0.015
   19        0.004   0.007   0.550   0.561
   20       -0.000  -0.000   0.022   0.021
   21       -0.000  -0.000   0.041   0.040
   22       -0.000   0.000   0.064   0.064
   23        0.004   0.008   0.636   0.649
   24        0.006   0.007   0.000   0.014
   25        0.003  -0.002   0.000   0.000
   26        0.000  -0.005   0.000  -0.004
   27        0.003  -0.005   0.000  -0.003
   28        0.005   0.004   0.000   0.009
   29        0.003  -0.002   0.000   0.001
   30        0.007   0.023   0.000   0.029
   31        0.000  -0.005   0.000  -0.004
   32        0.003  -0.005   0.000  -0.003
   33        0.002  -0.006   0.000  -0.004
   34        0.002  -0.005   0.000  -0.003
   35        0.001  -0.000   0.000   0.001
   36        0.003  -0.005   0.000  -0.003
   37        0.006   0.007   0.000   0.014
   38        0.001  -0.001   0.000   0.000
   39        0.002  -0.005   0.000  -0.003
   40        0.003  -0.002   0.000   0.001
   41        0.001  -0.001   0.000   0.000
   42        0.003  -0.006   0.000  -0.003
   43        0.005   0.004   0.000   0.009
   44        0.001  -0.000   0.000   0.001
   45        0.003  -0.005   0.000  -0.003
   46        0.003  -0.002   0.000   0.001
   47        0.003  -0.006   0.000  -0.003
   48        0.003  -0.003   0.000   0.000
   49        0.001  -0.001   0.000   0.000
   50        0.003  -0.002   0.000   0.000
   51        0.002  -0.006   0.000  -0.004
   52        0.007   0.023   0.000   0.029
   53        0.001  -0.001   0.000   0.000
   54        0.003  -0.003   0.000   0.000
   55        0.003  -0.002   0.000   0.001
--------------------------------------------------
tot          0.129   0.047   2.451   2.626
 
    CHARGE:  cpu time    0.5054: real time    0.5085
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    2.0922: real time    2.1051
    STRESS:  cpu time    6.1634: real time    6.2041
    FORCOR:  cpu time    0.0874: real time    0.0879
    FORHAR:  cpu time    0.0204: real time    0.0205
    MIXING:  cpu time    0.0033: real time    0.0033
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1269.90712  1269.90712  1269.90712
  Ewald   -9886.66917 -9886.66917 -9886.66917   310.05163  -310.05163   310.05163
  Hartree  7591.05138  7591.05138  7591.05138   201.74529  -201.74529   201.74529
  E(xc)   -2320.51967 -2320.51967 -2320.51967     0.18547    -0.18547     0.18547
  Local   -5084.37852 -5084.37852 -5084.37852  -505.61857   505.61857  -505.61857
  n-local  1920.90487  1925.87708  1930.64910     0.75391    -0.27417     0.42552
  augment  1768.74552  1768.74552  1768.74552    -1.68308     1.68308    -1.68308
  Kinetic  4723.97810  4739.79581  4744.74726    -6.56151     7.93263    -7.40054
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.12074     0.12074     0.12074    -2.13295     2.13295    -2.13295
  in kB       0.21846     0.21846     0.21846    -3.85930     3.85930    -3.85930
  external pressure =        0.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      885.49
      direct lattice vectors                 reciprocal lattice vectors
     9.602725095  0.000000000  0.000000000     0.104137106  0.000000000  0.000000000
     0.000000000  9.602725095  0.000000000     0.000000000  0.104137106  0.000000000
     0.000000000  0.000000000  9.602725095     0.000000000  0.000000000  0.104137106

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.219E+01 -.133E+01 -.133E+01   0.238E+01 0.150E+01 0.150E+01   -.194E+00 -.182E+00 -.182E+00   0.911E-04 0.268E-04 0.268E-04
   0.219E+01 0.133E+01 0.133E+01   -.238E+01 -.150E+01 -.150E+01   0.194E+00 0.182E+00 0.182E+00   -.911E-04 -.268E-04 -.268E-04
   0.133E+01 -.133E+01 0.219E+01   -.150E+01 0.150E+01 -.238E+01   0.182E+00 -.182E+00 0.194E+00   -.268E-04 0.268E-04 -.911E-04
   0.133E+01 0.219E+01 -.133E+01   -.150E+01 -.238E+01 0.150E+01   0.182E+00 0.194E+00 -.182E+00   -.268E-04 -.911E-04 0.268E-04
   -.133E+01 -.219E+01 0.133E+01   0.150E+01 0.238E+01 -.150E+01   -.182E+00 -.194E+00 0.182E+00   0.268E-04 0.911E-04 -.268E-04
   -.133E+01 0.133E+01 -.219E+01   0.150E+01 -.150E+01 0.238E+01   -.182E+00 0.182E+00 -.194E+00   0.268E-04 -.268E-04 0.911E-04
   -.153E-12 0.815E-12 -.109E-11   0.223E-13 -.132E-13 -.799E-14   0.120E-26 0.260E-27 0.329E-27   -.840E-12 0.498E-12 0.277E-12
   0.909E-07 0.248E+02 -.248E+02   -.255E-12 -.235E+02 0.235E+02   -.544E-19 -.131E+01 0.131E+01   -.651E-12 0.585E-03 -.585E-03
   -.360E+02 -.150E+02 0.360E+02   0.361E+02 0.124E+02 -.361E+02   -.144E+00 0.261E+01 0.144E+00   0.293E-03 0.167E-03 -.293E-03
   0.360E+02 -.360E+02 0.150E+02   -.361E+02 0.361E+02 -.124E+02   0.144E+00 -.144E+00 -.261E+01   -.293E-03 0.293E-03 -.167E-03
   -.962E-11 0.411E-10 0.625E-11   -.469E-13 -.111E-13 0.178E-13   -.136E-26 -.142E-25 -.155E-25   -.302E-11 -.262E-11 -.485E-11
   0.316E-11 -.668E-12 0.197E-10   0.246E-12 -.666E-14 -.675E-13   0.607E-27 -.516E-26 0.154E-25   0.341E-11 0.146E-11 -.187E-11
   -.360E+02 0.360E+02 -.150E+02   0.361E+02 -.361E+02 0.124E+02   -.144E+00 0.144E+00 0.261E+01   0.293E-03 -.293E-03 0.167E-03
   -.248E+02 0.490E-07 -.248E+02   0.235E+02 0.444E-15 0.235E+02   0.131E+01 0.379E-18 0.131E+01   -.585E-03 0.273E-11 -.585E-03
   0.150E+02 0.360E+02 0.360E+02   -.124E+02 -.361E+02 -.361E+02   -.261E+01 0.144E+00 0.144E+00   -.167E-03 -.293E-03 -.293E-03
   0.360E+02 0.150E+02 -.360E+02   -.361E+02 -.124E+02 0.361E+02   0.144E+00 -.261E+01 -.144E+00   -.293E-03 -.167E-03 0.293E-03
   -.248E+02 -.248E+02 0.137E-04   0.235E+02 0.235E+02 -.568E-13   0.131E+01 0.131E+01 -.377E-18   -.585E-03 -.585E-03 0.472E-11
   -.909E-07 -.248E+02 0.248E+02   -.862E-13 0.235E+02 -.235E+02   -.426E-19 0.131E+01 -.131E+01   -.356E-12 -.585E-03 0.585E-03
   0.301E-11 0.323E-11 0.175E-10   0.240E-12 -.784E-13 -.480E-13   0.502E-27 0.811E-26 0.105E-26   0.148E-11 -.353E-11 0.431E-11
   0.248E+02 -.490E-07 0.248E+02   -.235E+02 0.604E-13 -.235E+02   -.131E+01 0.246E-19 -.131E+01   0.585E-03 0.460E-11 0.585E-03
   0.248E+02 0.248E+02 -.137E-04   -.235E+02 -.235E+02 0.121E-12   -.131E+01 -.131E+01 -.213E-18   0.585E-03 0.585E-03 0.453E-11
   -.150E+02 -.360E+02 -.360E+02   0.124E+02 0.361E+02 0.361E+02   0.261E+01 -.144E+00 -.144E+00   0.167E-03 0.293E-03 0.293E-03
   0.784E-11 0.305E-10 0.350E-10   -.377E-12 -.355E-13 0.000E+00   0.174E-25 -.541E-26 -.369E-26   0.618E-11 0.299E-11 0.216E-11
   -.211E+03 -.158E+03 0.211E+03   0.213E+03 0.159E+03 -.213E+03   -.207E+01 -.699E+00 0.207E+01   0.467E-05 0.638E-03 -.467E-05
   0.194E+03 -.194E+03 0.199E+03   -.194E+03 0.194E+03 -.199E+03   0.328E-01 -.328E-01 -.183E+00   0.749E-04 -.749E-04 -.699E-03
   0.219E+03 -.219E+03 -.219E+03   -.222E+03 0.222E+03 0.222E+03   0.330E+01 -.330E+01 -.330E+01   -.588E-03 0.588E-03 0.588E-03
   -.199E+03 -.194E+03 -.194E+03   0.199E+03 0.194E+03 0.194E+03   0.183E+00 -.328E-01 -.328E-01   0.699E-03 -.749E-04 -.749E-04
   -.211E+03 0.211E+03 -.158E+03   0.213E+03 -.213E+03 0.159E+03   -.207E+01 0.207E+01 -.699E+00   0.467E-05 -.467E-05 0.638E-03
   0.194E+03 0.199E+03 -.194E+03   -.194E+03 -.199E+03 0.194E+03   0.328E-01 -.183E+00 -.328E-01   0.749E-04 -.699E-03 -.749E-04
   0.158E+03 0.211E+03 0.211E+03   -.159E+03 -.213E+03 -.213E+03   0.699E+00 0.207E+01 0.207E+01   -.638E-03 -.467E-05 -.467E-05
   -.219E+03 0.219E+03 0.219E+03   0.222E+03 -.222E+03 -.222E+03   -.330E+01 0.330E+01 0.330E+01   0.588E-03 -.588E-03 -.588E-03
   -.184E+03 -.179E+03 0.193E+03   0.184E+03 0.179E+03 -.193E+03   -.470E-01 0.309E+00 -.331E+00   0.239E-03 -.648E-04 -.236E-04
   -.179E+03 -.193E+03 -.184E+03   0.179E+03 0.193E+03 0.184E+03   0.309E+00 0.331E+00 -.470E-01   -.648E-04 0.236E-04 0.239E-03
   -.184E+03 0.193E+03 -.179E+03   0.184E+03 -.193E+03 0.179E+03   -.470E-01 -.331E+00 0.309E+00   0.239E-03 -.236E-04 -.648E-04
   -.186E+03 0.189E+03 0.186E+03   0.186E+03 -.188E+03 -.186E+03   -.212E+00 -.709E+00 0.212E+00   -.398E-03 -.293E-03 0.398E-03
   0.199E+03 0.194E+03 0.194E+03   -.199E+03 -.194E+03 -.194E+03   -.183E+00 0.328E-01 0.328E-01   -.699E-03 0.749E-04 0.749E-04
   0.211E+03 0.158E+03 -.211E+03   -.213E+03 -.159E+03 0.213E+03   0.207E+01 0.699E+00 -.207E+01   -.467E-05 -.638E-03 0.467E-05
   0.189E+03 -.186E+03 -.186E+03   -.188E+03 0.186E+03 0.186E+03   -.709E+00 -.212E+00 -.212E+00   -.293E-03 -.398E-03 -.398E-03
   0.184E+03 -.193E+03 0.179E+03   -.184E+03 0.193E+03 -.179E+03   0.470E-01 0.331E+00 -.309E+00   -.239E-03 0.236E-04 0.648E-04
   -.194E+03 -.199E+03 0.194E+03   0.194E+03 0.199E+03 -.194E+03   -.328E-01 0.183E+00 0.328E-01   -.749E-04 0.699E-03 0.749E-04
   -.186E+03 0.186E+03 0.189E+03   0.186E+03 -.186E+03 -.188E+03   -.212E+00 0.212E+00 -.709E+00   -.398E-03 0.398E-03 -.293E-03
   0.179E+03 0.184E+03 0.193E+03   -.179E+03 -.184E+03 -.193E+03   -.309E+00 0.470E-01 -.331E+00   0.648E-04 -.239E-03 -.236E-04
   0.211E+03 -.211E+03 0.158E+03   -.213E+03 0.213E+03 -.159E+03   0.207E+01 -.207E+01 0.699E+00   -.467E-05 0.467E-05 -.638E-03
   0.186E+03 -.189E+03 -.186E+03   -.186E+03 0.188E+03 0.186E+03   0.212E+00 0.709E+00 -.212E+00   0.398E-03 0.293E-03 -.398E-03
   0.184E+03 0.179E+03 -.193E+03   -.184E+03 -.179E+03 0.193E+03   0.470E-01 -.309E+00 0.331E+00   -.239E-03 0.648E-04 0.236E-04
   -.193E+03 0.184E+03 -.179E+03   0.193E+03 -.184E+03 0.179E+03   0.331E+00 0.470E-01 0.309E+00   0.236E-04 -.239E-03 -.648E-04
   -.179E+03 -.184E+03 -.193E+03   0.179E+03 0.184E+03 0.193E+03   0.309E+00 -.470E-01 0.331E+00   -.648E-04 0.239E-03 0.236E-04
   -.193E+03 -.179E+03 0.184E+03   0.193E+03 0.179E+03 -.184E+03   0.331E+00 0.309E+00 0.470E-01   0.236E-04 -.648E-04 -.239E-03
   0.186E+03 -.186E+03 -.189E+03   -.186E+03 0.186E+03 0.188E+03   0.212E+00 -.212E+00 0.709E+00   0.398E-03 -.398E-03 0.293E-03
   -.194E+03 0.194E+03 -.199E+03   0.194E+03 -.194E+03 0.199E+03   -.328E-01 0.328E-01 0.183E+00   -.749E-04 0.749E-04 0.699E-03
   0.179E+03 0.193E+03 0.184E+03   -.179E+03 -.193E+03 -.184E+03   -.309E+00 -.331E+00 0.470E-01   0.648E-04 -.236E-04 -.239E-03
   -.158E+03 -.211E+03 -.211E+03   0.159E+03 0.213E+03 0.213E+03   -.699E+00 -.207E+01 -.207E+01   0.638E-03 0.467E-05 0.467E-05
   -.189E+03 0.186E+03 0.186E+03   0.188E+03 -.186E+03 -.186E+03   0.709E+00 0.212E+00 0.212E+00   0.293E-03 0.398E-03 0.398E-03
   0.193E+03 0.179E+03 -.184E+03   -.193E+03 -.179E+03 0.184E+03   -.331E+00 -.309E+00 -.470E-01   -.236E-04 0.648E-04 0.239E-03
   0.193E+03 -.184E+03 0.179E+03   -.193E+03 0.184E+03 -.179E+03   -.331E+00 -.470E-01 -.309E+00   -.236E-04 0.239E-03 0.648E-04
 -----------------------------------------------------------------------------------------------
   0.271E-10 0.947E-10 0.146E-09   0.114E-12 -.114E-12 0.142E-12   -.444E-15 0.715E-15 -.666E-15   0.416E-11 0.132E-10 0.127E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01977      0.01056      0.01056         0.000933     -0.007196     -0.007196
      2.38091      7.19148      7.19148        -0.000933      0.007196      0.007196
      4.79080      0.01056      4.78159         0.007196     -0.007196     -0.000933
      4.79080      4.78159      0.01056         0.007196     -0.000933     -0.007196
      7.21260      2.42045      7.19148        -0.007196      0.000933      0.007196
      7.21260      7.19148      2.42045        -0.007196      0.007196      0.000933
      1.20034      3.60102      3.60102        -0.000000      0.000000     -0.000000
      1.20034      1.18955      6.01250        -0.000000      0.002832     -0.002832
      8.38020      8.38535      6.02389        -0.012391      0.003124      0.012391
      3.62321      1.17815      8.41941         0.012391     -0.012391     -0.003124
      6.00170      8.40238      8.40238        -0.000000      0.000000     -0.000000
      1.20034      3.60102      8.40238        -0.000000      0.000000     -0.000000
      8.38020      6.02389      8.38535        -0.012391      0.012391      0.003124
      3.61181      3.60102      6.01250        -0.002832      0.000000     -0.002832
      6.01873      6.02389      6.02389        -0.003124      0.012391      0.012391
      3.62321      8.41941      1.17815         0.012391     -0.003124     -0.012391
      3.61181      6.01250      3.60102        -0.002832     -0.002832     -0.000000
      1.20034      6.01250      1.18955        -0.000000     -0.002832      0.002832
      1.20034      8.40238      3.60102        -0.000000      0.000000     -0.000000
      8.39159      3.60102      1.18955         0.002832      0.000000      0.002832
      8.39159      1.18955      3.60102         0.002832      0.002832     -0.000000
      5.98467      1.17815      1.17815         0.003124     -0.012391     -0.012391
      6.00170      3.60102      3.60102        -0.000000      0.000000     -0.000000
      1.03295      1.17895      3.76841         0.001633      0.012878     -0.001633
      6.12558      8.27851      6.13738        -0.008463      0.008463     -0.009776
      3.75703      1.04433      1.04433         0.003951     -0.003951     -0.003951
      8.26671      8.27851      8.27851         0.009776      0.008463      0.008463
      1.03295      3.76841      1.17895         0.001633     -0.001633      0.012878
      6.12558      6.13738      8.27851        -0.008463     -0.009776      0.008463
      3.62241      3.76841      3.76841        -0.012878     -0.001633     -0.001633
      8.24637      6.15772      6.15772        -0.003951      0.003951      0.003951
      1.05749      5.86200      8.52232        -0.006111      0.014323     -0.007826
      3.46131      8.28245      3.45817         0.014323      0.007826     -0.006111
      1.05749      8.52232      5.86200        -0.006111     -0.007826      0.014323
      3.47261      6.12767      1.32875        -0.008488     -0.022020      0.008488
      3.73670      8.52626      8.52626        -0.009776     -0.008463     -0.008463
      1.36773      6.02309      3.43363        -0.001633     -0.012878      0.001633
      3.72699      5.87329      5.87329        -0.022020     -0.008488     -0.008488
      1.34319      8.28245      1.34005         0.006111      0.007826     -0.014323
      5.87783      1.06466      8.52626         0.008463      0.009776     -0.008463
      3.47261      1.32875      6.12767        -0.008488      0.008488     -0.022020
      8.54209      3.74387      8.52232        -0.014323      0.006111     -0.007826
      1.36773      3.43363      6.02309        -0.001633      0.001633     -0.012878
      8.53080      1.07437      5.87329         0.008488      0.022020     -0.008488
      1.34319      1.34005      8.28245         0.006111     -0.014323      0.007826
      5.88177      3.74387      5.86200         0.007826      0.006111      0.014323
      3.46131      3.45817      8.28245         0.014323     -0.006111      0.007826
      5.88177      5.86200      3.74387         0.007826      0.014323      0.006111
      8.53080      5.87329      1.07437         0.008488     -0.008488      0.022020
      5.87783      8.52626      1.06466         0.008463     -0.008463      0.009776
      8.54209      8.52232      3.74387        -0.014323     -0.007826      0.006111
      8.38100      3.43363      3.43363         0.012878      0.001633      0.001633
      8.27642      1.32875      1.32875         0.022020      0.008488      0.008488
      6.12164      1.34005      3.45817        -0.007826     -0.014323     -0.006111
      6.12164      3.45817      1.34005        -0.007826     -0.006111     -0.014323
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.99232441 eV

  energy  without entropy=     -299.99232441  energy(sigma->0) =     -299.99232441
 
 d Force = 0.3141138E-04[ 0.129E-06, 0.627E-04]  d Energy =-0.3901386E-03 0.422E-03
 d Force = 0.1838928E+01[ 0.184E+01, 0.184E+01]  d Ewald  = 0.1838928E+01-0.762E-07


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


    POTLOK:  cpu time    0.1017: real time    0.1022


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




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


    WAVPRE:  cpu time    0.0203: real time    0.0360
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.9026: real time    0.9082
     LOOP+:  cpu time   91.6552: real time   92.3045


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


    POTLOK:  cpu time    0.0900: real time    0.1009
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time   11.8620: real time   11.9367
 BZINTS: Fermi energy:  6.934867;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.330972
       DOS:  cpu time    0.0057: real time    0.0057
    CHARGE:  cpu time    0.5128: real time    0.5160
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   12.4857: real time   12.5747

 eigenvalue-minimisations  :  7680
 total energy-change (2. order) : 0.5652019E-02  (-0.1878440E-01)
 number of electron     452.9999801 magnetization       3.0258937
 augmentation part      132.0027549 magnetization       2.0061641

 Broyden mixing:
  rms(total) = 0.23666E-01    rms(broyden)= 0.23538E-01
  rms(prec ) = 0.24900E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.81931825
  -Hartree energ DENC   =    -22770.22314977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59028538
  PAW double counting   =     63244.18355027   -66088.46525783
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.25877263
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98668077 eV

  energy without entropy =     -299.98668077  energy(sigma->0) =     -299.98668077


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.0970
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    9.3016: real time    9.3601
 BZINTS: Fermi energy:  6.933015;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.330129
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5079: real time    0.5109
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    9.9226: real time    9.9883

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) :-0.5430679E-02  (-0.6248091E-02)
 number of electron     452.9999801 magnetization       3.0289870
 augmentation part      132.0198458 magnetization       2.0040031

 Broyden mixing:
  rms(total) = 0.16035E-01    rms(broyden)= 0.16025E-01
  rms(prec ) = 0.20286E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6319
  0.6319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.81931825
  -Hartree energ DENC   =    -22769.76745377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.58149609
  PAW double counting   =     63242.88677217   -66087.09161601
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.78797374
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99211145 eV

  energy without entropy =     -299.99211145  energy(sigma->0) =     -299.99211145


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0902: real time    0.0953
    SETDIJ:  cpu time    0.0129: real time    0.0129
     EDDAV:  cpu time   10.3266: real time   10.3920
 BZINTS: Fermi energy:  6.936157;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.332233
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5058: real time    0.5090
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   10.9426: real time   11.0163

 eigenvalue-minimisations  :  6480
 total energy-change (2. order) :-0.2350776E-02  (-0.5558048E-03)
 number of electron     452.9999801 magnetization       3.0286219
 augmentation part      131.9993036 magnetization       2.0180243

 Broyden mixing:
  rms(total) = 0.34176E-01    rms(broyden)= 0.34162E-01
  rms(prec ) = 0.49055E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4557
  0.7428  0.1686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.81931825
  -Hartree energ DENC   =    -22770.32787174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60052669
  PAW double counting   =     63243.32872851   -66087.64351595
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.13899355
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99446222 eV

  energy without entropy =     -299.99446222  energy(sigma->0) =     -299.99446222


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0970
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.4827: real time   10.5495
 BZINTS: Fermi energy:  6.935022;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.330533
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5076: real time    0.5107
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   11.1061: real time   11.1771

 eigenvalue-minimisations  :  6624
 total energy-change (2. order) : 0.2004774E-02  (-0.2585432E-03)
 number of electron     452.9999801 magnetization       3.0303235
 augmentation part      131.9996197 magnetization       2.0080759

 Broyden mixing:
  rms(total) = 0.78627E-02    rms(broyden)= 0.78339E-02
  rms(prec ) = 0.87584E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5924
  0.8148  0.8148  0.1478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.81931825
  -Hartree energ DENC   =    -22770.29323862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60015495
  PAW double counting   =     63243.25351051   -66087.56670344
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.17284466
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99245745 eV

  energy without entropy =     -299.99245745  energy(sigma->0) =     -299.99245745


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0907: real time    0.0970
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time   10.3611: real time   10.4249
 BZINTS: Fermi energy:  6.933195;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.330468
       DOS:  cpu time    0.0041: real time    0.0041
    CHARGE:  cpu time    0.5061: real time    0.5096
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   10.9778: real time   11.0514

 eigenvalue-minimisations  :  6480
 total energy-change (2. order) : 0.2625256E-04  (-0.1250991E-04)
 number of electron     452.9999801 magnetization       3.0338722
 augmentation part      132.0229143 magnetization       2.0115037

 Broyden mixing:
  rms(total) = 0.71219E-02    rms(broyden)= 0.71204E-02
  rms(prec ) = 0.85064E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7498
  1.2522  1.2522  0.1492  0.3455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.81931825
  -Hartree energ DENC   =    -22769.70141565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.58427357
  PAW double counting   =     63242.47500985   -66086.68102327
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.85593950
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99243120 eV

  energy without entropy =     -299.99243120  energy(sigma->0) =     -299.99243120


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0989
    SETDIJ:  cpu time    0.0128: real time    0.0129
     EDDAV:  cpu time   10.1262: real time   10.1873
 BZINTS: Fermi energy:  6.934443;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.330071
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5076: real time    0.5109
    MIXING:  cpu time    0.0028: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   10.7495: real time   10.8171

 eigenvalue-minimisations  :  6336
 total energy-change (2. order) : 0.2551525E-03  (-0.8445591E-05)
 number of electron     452.9999801 magnetization       3.0359718
 augmentation part      132.0067961 magnetization       2.0128152

 Broyden mixing:
  rms(total) = 0.35587E-02    rms(broyden)= 0.35567E-02
  rms(prec ) = 0.43976E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7955
  1.4649  1.4649  0.5892  0.1487  0.3096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.81931825
  -Hartree energ DENC   =    -22770.15178544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59891860
  PAW double counting   =     63243.21334171   -66087.49834477
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.34096995
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99217604 eV

  energy without entropy =     -299.99217604  energy(sigma->0) =     -299.99217604


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.0973
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.0318: real time   10.0949
 BZINTS: Fermi energy:  6.934748;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.330854
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5059: real time    0.5091
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   10.6545: real time   10.7218

 eigenvalue-minimisations  :  6288
 total energy-change (2. order) :-0.3276375E-03  (-0.1274596E-04)
 number of electron     452.9999801 magnetization       3.0381047
 augmentation part      132.0061862 magnetization       2.0152838

 Broyden mixing:
  rms(total) = 0.54811E-02    rms(broyden)= 0.54785E-02
  rms(prec ) = 0.77551E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7993
  2.2196  1.0972  0.8250  0.3194  0.1487  0.1861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.81931825
  -Hartree energ DENC   =    -22770.16746233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59988120
  PAW double counting   =     63243.63096106   -66087.91918973
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.32335768
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99250368 eV

  energy without entropy =     -299.99250368  energy(sigma->0) =     -299.99250368


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0904: real time    0.0971
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    9.5442: real time    9.6054
 BZINTS: Fermi energy:  6.934438;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.330178
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5084: real time    0.5117
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   10.1636: real time   10.2349

 eigenvalue-minimisations  :  5856
 total energy-change (2. order) : 0.3152481E-03  (-0.6572414E-05)
 number of electron     452.9999801 magnetization       3.0391336
 augmentation part      132.0074359 magnetization       2.0157554

 Broyden mixing:
  rms(total) = 0.77275E-03    rms(broyden)= 0.76509E-03
  rms(prec ) = 0.87268E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8063
  2.4322  0.9166  0.9166  0.7396  0.3215  0.1487  0.1688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.81931825
  -Hartree energ DENC   =    -22770.12924046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59930113
  PAW double counting   =     63243.96371206   -66088.24541557
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.36720940
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99218843 eV

  energy without entropy =     -299.99218843  energy(sigma->0) =     -299.99218843


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0919: real time    0.0968
    SETDIJ:  cpu time    0.0131: real time    0.0132
     EDDAV:  cpu time    6.3921: real time    6.4365
 BZINTS: Fermi energy:  6.934403;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.330176
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5053: real time    0.5086
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    7.0100: real time    7.0627

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.2594017E-04  (-0.2350405E-06)
 number of electron     452.9999801 magnetization       3.0397645
 augmentation part      132.0078461 magnetization       2.0161715

 Broyden mixing:
  rms(total) = 0.65991E-03    rms(broyden)= 0.65968E-03
  rms(prec ) = 0.76476E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8493
  2.4881  1.0817  1.0817  0.9143  0.5911  0.3205  0.1487  0.1685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.81931825
  -Hartree energ DENC   =    -22770.12395498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59920825
  PAW double counting   =     63243.94528056   -66088.22451232
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.37484780
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99216249 eV

  energy without entropy =     -299.99216249  energy(sigma->0) =     -299.99216249


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.0965
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    6.2178: real time    6.2616
 BZINTS: Fermi energy:  6.934423;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.330186
       DOS:  cpu time    0.0048: real time    0.0049
    CHARGE:  cpu time    0.5043: real time    0.5076
    MIXING:  cpu time    0.0032: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    6.8364: real time    6.8868

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.2675164E-04  (-0.1939455E-06)
 number of electron     452.9999801 magnetization       3.0407053
 augmentation part      132.0079393 magnetization       2.0169763

 Broyden mixing:
  rms(total) = 0.75603E-03    rms(broyden)= 0.75582E-03
  rms(prec ) = 0.10211E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8548
  2.5577  1.3536  1.3536  0.9368  0.6299  0.3209  0.1487  0.1686  0.2236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.81931825
  -Hartree energ DENC   =    -22770.12278671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59921379
  PAW double counting   =     63243.91655957   -66088.19530250
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.37653721
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99218924 eV

  energy without entropy =     -299.99218924  energy(sigma->0) =     -299.99218924


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.0967
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    6.2124: real time    6.2526
 BZINTS: Fermi energy:  6.934391;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.330152
       DOS:  cpu time    0.0049: real time    0.0050
    CHARGE:  cpu time    0.5054: real time    0.5085
    MIXING:  cpu time    0.0032: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    6.8331: real time    6.8791

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.4377934E-04  (-0.1010333E-06)
 number of electron     452.9999801 magnetization       3.0415582
 augmentation part      132.0080336 magnetization       2.0177117

 Broyden mixing:
  rms(total) = 0.28900E-03    rms(broyden)= 0.28875E-03
  rms(prec ) = 0.36085E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9445
  2.7678  2.0232  1.2789  0.9486  0.9486  0.6366  0.3205  0.1487  0.1685  0.2034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.81931825
  -Hartree energ DENC   =    -22770.12206727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59923670
  PAW double counting   =     63243.88945084   -66088.16773966
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.37768989
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99214547 eV

  energy without entropy =     -299.99214547  energy(sigma->0) =     -299.99214547


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.0972
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    5.7235: real time    5.7600
 BZINTS: Fermi energy:  6.934407;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.330144
       DOS:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    5.8328: real time    5.8750

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.5156464E-05  (-0.3859451E-07)
 number of electron     452.9999801 magnetization       3.0415582
 augmentation part      132.0080336 magnetization       2.0177117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.81931825
  -Hartree energ DENC   =    -22770.12633928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59939502
  PAW double counting   =     63243.94651946   -66088.22578226
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.37259706
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99214031 eV

  energy without entropy =     -299.99214031  energy(sigma->0) =     -299.99214031


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406  0.9804  0.9698
  (the norm of the test charge is              1.0000)
       1 -74.4644       2 -74.4644       3 -74.4644       4 -74.4644       5 -74.4644
       6 -74.4644       7 -74.1160       8 -66.6275       9 -66.6038      10 -66.6038
      11 -66.6920      12 -66.3715      13 -66.6038      14 -66.6275      15 -66.6038
      16 -66.6038      17 -66.6275      18 -66.6275      19 -66.3715      20 -66.6275
      21 -66.6275      22 -66.6038      23 -66.3715      24 -85.2197      25 -85.6398
      26 -85.1260      27 -85.6398      28 -85.2197      29 -85.6398      30 -85.2197
      31 -85.1260      32 -85.4826      33 -85.4826      34 -85.4826      35 -85.5161
      36 -85.6398      37 -85.2197      38 -85.5161      39 -85.4826      40 -85.6398
      41 -85.5161      42 -85.4826      43 -85.2197      44 -85.5161      45 -85.4826
      46 -85.4826      47 -85.4826      48 -85.4826      49 -85.5161      50 -85.6398
      51 -85.4826      52 -85.2197      53 -85.5161      54 -85.4826      55 -85.4826
 
 
 
 E-fermi :   6.9344     XC(G=0): -10.6593     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.8878      1.00000
      2     -51.8878      1.00000
      3     -51.8349      1.00000
      4     -51.7811      1.00000
      5     -51.7811      1.00000
      6     -51.7811      1.00000
      7     -51.7767      1.00000
      8     -51.7767      1.00000
      9     -51.7767      1.00000
     10     -51.6847      1.00000
     11     -51.6837      1.00000
     12     -51.6837      1.00000
     13     -51.6816      1.00000
     14     -51.6816      1.00000
     15     -51.6805      1.00000
     16     -51.6758      1.00000
     17     -51.6758      1.00000
     18     -51.6758      1.00000
     19     -51.6758      1.00000
     20     -51.6751      1.00000
     21     -51.6743      1.00000
     22     -51.6739      1.00000
     23     -51.6739      1.00000
     24     -51.6734      1.00000
     25     -51.6734      1.00000
     26     -51.6730      1.00000
     27     -51.6726      1.00000
     28     -51.6726      1.00000
     29     -51.6719      1.00000
     30     -51.6698      1.00000
     31     -51.6698      1.00000
     32     -51.6698      1.00000
     33     -51.6698      1.00000
     34     -51.6609      1.00000
     35     -51.6606      1.00000
     36     -51.6606      1.00000
     37     -51.6604      1.00000
     38     -51.6604      1.00000
     39     -51.6602      1.00000
     40     -51.6331      1.00000
     41     -51.6330      1.00000
     42     -51.6325      1.00000
     43     -51.6325      1.00000
     44     -51.6325      1.00000
     45     -51.6325      1.00000
     46     -51.6179      1.00000
     47     -51.6179      1.00000
     48     -51.6177      1.00000
     49      -8.7709      1.00000
     50      -7.9611      1.00000
     51      -7.8893      1.00000
     52      -7.8893      1.00000
     53      -7.8636      1.00000
     54      -7.7940      1.00000
     55      -7.7940      1.00000
     56      -7.1742      1.00000
     57      -6.9094      1.00000
     58      -6.9094      1.00000
     59      -6.9094      1.00000
     60      -6.9061      1.00000
     61      -6.9061      1.00000
     62      -6.7733      1.00000
     63      -6.7733      1.00000
     64      -6.7157      1.00000
     65      -6.7084      1.00000
     66      -6.7084      1.00000
     67      -6.4927      1.00000
     68      -6.4927      1.00000
     69      -6.4917      1.00000
     70      -6.4616      1.00000
     71      -6.3596      1.00000
     72      -6.3596      1.00000
     73      -6.1831      1.00000
     74      -6.1736      1.00000
     75      -6.1437      1.00000
     76      -6.1437      1.00000
     77      -6.0368      1.00000
     78      -5.9376      1.00000
     79      -5.9376      1.00000
     80      -5.8064      1.00000
     81      -1.5831      1.00000
     82      -0.7298      1.00000
     83      -0.4500      1.00000
     84      -0.2431      1.00000
     85      -0.2431      1.00000
     86       0.0745      1.00000
     87       0.0745      1.00000
     88       0.0808      1.00000
     89       0.1223      1.00000
     90       0.1223      1.00000
     91       0.4367      1.00000
     92       0.4367      1.00000
     93       0.4531      1.00000
     94       0.6251      1.00000
     95       0.6251      1.00000
     96       0.8607      1.00000
     97       0.9373      1.00000
     98       0.9373      1.00000
     99       1.0460      1.00000
    100       1.0460      1.00000
    101       1.0565      1.00000
    102       1.1329      1.00000
    103       1.1329      1.00000
    104       1.2002      1.00000
    105       1.2601      1.00000
    106       1.6066      1.00000
    107       1.6066      1.00000
    108       1.7599      1.00000
    109       1.7599      1.00000
    110       1.8658      1.00000
    111       1.8819      1.00000
    112       1.8819      1.00000
    113       1.9170      1.00000
    114       1.9435      1.00000
    115       1.9435      1.00000
    116       1.9681      1.00000
    117       1.9707      1.00000
    118       1.9995      1.00000
    119       1.9995      1.00000
    120       2.0299      1.00000
    121       2.0552      1.00000
    122       2.0552      1.00000
    123       2.0787      1.00000
    124       2.1466      1.00000
    125       2.1466      1.00000
    126       2.1864      1.00000
    127       2.2103      1.00000
    128       2.2788      1.00000
    129       2.2788      1.00000
    130       2.3175      1.00000
    131       2.3175      1.00000
    132       2.4702      1.00000
    133       2.4702      1.00000
    134       2.5497      1.00000
    135       2.5497      1.00000
    136       2.8317      1.00000
    137       2.8450      1.00000
    138       2.8450      1.00000
    139       2.8577      1.00000
    140       2.8577      1.00000
    141       2.8646      1.00000
    142       2.9247      1.00000
    143       2.9606      1.00000
    144       3.0069      1.00000
    145       3.0069      1.00000
    146       3.0835      1.00000
    147       3.1118      1.00000
    148       3.1118      1.00000
    149       3.1180      1.00000
    150       3.1180      1.00000
    151       3.1231      1.00000
    152       3.1899      1.00000
    153       3.2414      1.00000
    154       3.2414      1.00000
    155       3.3517      1.00000
    156       3.3517      1.00000
    157       3.3733      1.00000
    158       3.6254      1.00000
    159       3.7415      1.00000
    160       3.9410      1.00000
    161       3.9410      1.00000
    162       4.0991      1.00000
    163       4.0991      1.00000
    164       4.1322      1.00000
    165       4.1651      1.00000
    166       4.1887      1.00000
    167       4.1887      1.00000
    168       4.4605      1.00000
    169       4.5533      1.00000
    170       4.5533      1.00000
    171       4.5847      1.00000
    172       4.5847      1.00000
    173       4.7346      1.00000
    174       4.7381      1.00000
    175       4.7883      1.00000
    176       4.7883      1.00000
    177       5.0300      1.00000
    178       5.0524      1.00000
    179       5.0524      1.00000
    180       5.1398      1.00000
    181       5.1398      1.00000
    182       5.2388      1.00000
    183       5.2388      1.00000
    184       5.2750      1.00000
    185       5.3690      1.00000
    186       5.5184      1.00000
    187       5.5224      1.00000
    188       5.5224      1.00000
    189       5.5535      1.00000
    190       5.5535      1.00000
    191       5.5632      1.00000
    192       5.5632      1.00000
    193       5.5677      1.00000
    194       5.5787      1.00000
    195       5.5980      1.00000
    196       5.6005      1.00000
    197       5.6005      1.00000
    198       5.6275      1.00000
    199       5.6275      1.00000
    200       5.6460      1.00000
    201       5.6882      1.00000
    202       5.6882      1.00000
    203       5.7137      1.00000
    204       5.7289      1.00000
    205       5.7289      1.00000
    206       5.7337      1.00000
    207       5.7791      1.00000
    208       5.7791      1.00000
    209       5.7795      1.00000
    210       5.8133      1.00000
    211       5.8596      1.00000
    212       5.8859      1.00000
    213       5.8859      1.00000
    214       5.9468      1.00000
    215       5.9468      1.00000
    216       5.9734      1.00000
    217       5.9734      1.00000
    218       6.0803      1.00000
    219       6.2228      1.00000
    220       6.2274      1.00000
    221       6.2274      1.00000
    222       6.2492      1.00000
    223       6.2642      1.00000
    224       6.2642      1.00000
    225       6.3757      1.00000
    226       6.4236      1.00000
    227       6.4236      1.15342
    228       6.4935      1.24957
    229       6.5760      1.37235
    230       6.5760      1.04423
    231       6.7320      0.55594
    232       6.7320      0.36170
    233       6.7401      0.29043
    234       6.9575      0.00000
    235       6.9797      0.00000
    236       6.9797      0.00000
    237       7.6211      0.00000
    238       7.6211      0.00000
    239       7.8785      0.00000
    240       7.9216      0.00000
    241       7.9216      0.00000
    242       7.9629      0.00000
    243       7.9629      0.00000
    244       8.0483      0.00000
    245       8.0519      0.00000
    246       8.0863      0.00000
    247       8.0863      0.00000
    248       8.1312      0.00000
    249       8.1600      0.00000
    250       8.2206      0.00000
    251       8.2206      0.00000
    252       8.3375      0.00000
    253       8.3375      0.00000
    254       8.4111      0.00000
    255       8.4111      0.00000
    256       8.4696      0.00000
    257       8.6512      0.00000
    258       9.0758      0.00000
    259       9.2804      0.00000
    260       9.2804      0.00000
    261       9.8135      0.00000
    262      10.7396      0.00000
    263      10.7396      0.00000
    264      11.0132      0.00000
    265      11.0132      0.00000
    266      11.0407      0.00000
    267      11.1697      0.00000
    268      11.1876      0.00000
    269      11.1876      0.00000
    270      11.4663      0.00000
    271      11.4677      0.00000
    272      11.4677      0.00000
    273      11.6452      0.00000
    274      11.6452      0.00000
    275      11.8380      0.00000
    276      11.9686      0.00000
    277      12.1440      0.00000
    278      12.1764      0.00000
    279      12.1764      0.00000
    280      12.1937      0.00000
    281      12.1937      0.00000
    282      12.3965      0.00000
    283      12.5268      0.00000
    284      12.5894      0.00000
    285      12.5894      0.00000
    286      12.6366      0.00000
    287      12.6743      0.00000
    288      12.6743      0.00000
    289      12.9448      0.00000
    290      12.9448      0.00000
    291      12.9495      0.00000
    292      12.9495      0.00000
    293      13.0116      0.00000
    294      13.1016      0.00000
    295      13.1016      0.00000
    296      13.1788      0.00000
    297      13.1788      0.00000
    298      13.1930      0.00000
    299      13.3326      0.00000
    300      13.3845      0.00000
    301      13.3845      0.00000
    302      13.4021      0.00000
    303      13.4606      0.00000
    304      13.6396      0.00000
    305      13.6396      0.00000
    306      13.8165      0.00000
    307      13.8165      0.00000
    308      13.8220      0.00000
    309      14.2754      0.00000
    310      14.4025      0.00000
    311      14.4025      0.00000
    312      14.5123      0.00000
    313      14.5123      0.00000
    314      14.8250      0.00000
    315      14.8250      0.00000
    316      14.8449      0.00000
    317      14.8786      0.00000
    318      14.9203      0.00000
    319      14.9594      0.00000
    320      14.9777      0.00000
    321      14.9777      0.00000
    322      14.9826      0.00000
    323      14.9826      0.00000
    324      15.2184      0.00000
    325      15.3309      0.00000
    326      15.3565      0.00000
    327      15.3736      0.00000
    328      15.3736      0.00000
    329      15.4231      0.00000
    330      15.4231      0.00000
    331      15.5665      0.00000
    332      15.5665      0.00000
    333      15.5767      0.00000
    334      15.6129      0.00000
    335      15.6283      0.00000
    336      15.6283      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.8878      1.00000
      2     -51.8878      1.00000
      3     -51.8349      1.00000
      4     -51.7811      1.00000
      5     -51.7811      1.00000
      6     -51.7811      1.00000
      7     -51.7767      1.00000
      8     -51.7767      1.00000
      9     -51.7767      1.00000
     10     -51.6846      1.00000
     11     -51.6837      1.00000
     12     -51.6836      1.00000
     13     -51.6817      1.00000
     14     -51.6816      1.00000
     15     -51.6805      1.00000
     16     -51.6759      1.00000
     17     -51.6759      1.00000
     18     -51.6757      1.00000
     19     -51.6757      1.00000
     20     -51.6747      1.00000
     21     -51.6744      1.00000
     22     -51.6742      1.00000
     23     -51.6741      1.00000
     24     -51.6737      1.00000
     25     -51.6734      1.00000
     26     -51.6727      1.00000
     27     -51.6724      1.00000
     28     -51.6722      1.00000
     29     -51.6720      1.00000
     30     -51.6699      1.00000
     31     -51.6699      1.00000
     32     -51.6698      1.00000
     33     -51.6698      1.00000
     34     -51.6608      1.00000
     35     -51.6607      1.00000
     36     -51.6606      1.00000
     37     -51.6604      1.00000
     38     -51.6603      1.00000
     39     -51.6602      1.00000
     40     -51.6331      1.00000
     41     -51.6330      1.00000
     42     -51.6325      1.00000
     43     -51.6325      1.00000
     44     -51.6325      1.00000
     45     -51.6325      1.00000
     46     -51.6179      1.00000
     47     -51.6178      1.00000
     48     -51.6178      1.00000
     49      -8.5563      1.00000
     50      -8.4832      1.00000
     51      -7.8717      1.00000
     52      -7.8515      1.00000
     53      -7.8502      1.00000
     54      -7.7583      1.00000
     55      -7.2952      1.00000
     56      -7.2930      1.00000
     57      -7.1318      1.00000
     58      -7.1316      1.00000
     59      -7.1227      1.00000
     60      -6.9212      1.00000
     61      -6.7351      1.00000
     62      -6.7287      1.00000
     63      -6.6867      1.00000
     64      -6.6209      1.00000
     65      -6.6056      1.00000
     66      -6.6038      1.00000
     67      -6.5917      1.00000
     68      -6.4554      1.00000
     69      -6.4205      1.00000
     70      -6.3980      1.00000
     71      -6.3216      1.00000
     72      -6.3073      1.00000
     73      -6.2882      1.00000
     74      -6.2474      1.00000
     75      -6.2089      1.00000
     76      -6.0874      1.00000
     77      -6.0329      1.00000
     78      -5.9612      1.00000
     79      -5.9485      1.00000
     80      -5.8626      1.00000
     81      -1.0666      1.00000
     82      -0.9710      1.00000
     83      -0.5536      1.00000
     84      -0.3443      1.00000
     85      -0.1224      1.00000
     86       0.0464      1.00000
     87       0.0482      1.00000
     88       0.1577      1.00000
     89       0.1954      1.00000
     90       0.2375      1.00000
     91       0.2572      1.00000
     92       0.3012      1.00000
     93       0.3806      1.00000
     94       0.4301      1.00000
     95       0.4332      1.00000
     96       0.6404      1.00000
     97       0.7259      1.00000
     98       0.9317      1.00000
     99       1.0881      1.00000
    100       1.0929      1.00000
    101       1.1007      1.00000
    102       1.1801      1.00000
    103       1.3382      1.00000
    104       1.3400      1.00000
    105       1.3542      1.00000
    106       1.4302      1.00000
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    227       6.7618      1.11357
    228       6.7866      0.96517
    229       6.9970      0.14529
    230       7.0298      0.09674
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    233       7.1866     -0.00001
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    271      11.5341      0.00000
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    333      15.3460      0.00000
    334      15.4630      0.00000
    335      15.4701      0.00000
    336      15.4735      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
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      2     -51.8878      1.00000
      3     -51.8349      1.00000
      4     -51.7811      1.00000
      5     -51.7811      1.00000
      6     -51.7811      1.00000
      7     -51.7767      1.00000
      8     -51.7767      1.00000
      9     -51.7767      1.00000
     10     -51.6846      1.00000
     11     -51.6837      1.00000
     12     -51.6837      1.00000
     13     -51.6817      1.00000
     14     -51.6816      1.00000
     15     -51.6805      1.00000
     16     -51.6759      1.00000
     17     -51.6759      1.00000
     18     -51.6757      1.00000
     19     -51.6757      1.00000
     20     -51.6747      1.00000
     21     -51.6744      1.00000
     22     -51.6742      1.00000
     23     -51.6741      1.00000
     24     -51.6737      1.00000
     25     -51.6734      1.00000
     26     -51.6727      1.00000
     27     -51.6724      1.00000
     28     -51.6722      1.00000
     29     -51.6720      1.00000
     30     -51.6699      1.00000
     31     -51.6699      1.00000
     32     -51.6698      1.00000
     33     -51.6698      1.00000
     34     -51.6608      1.00000
     35     -51.6607      1.00000
     36     -51.6606      1.00000
     37     -51.6604      1.00000
     38     -51.6603      1.00000
     39     -51.6602      1.00000
     40     -51.6331      1.00000
     41     -51.6330      1.00000
     42     -51.6325      1.00000
     43     -51.6325      1.00000
     44     -51.6325      1.00000
     45     -51.6325      1.00000
     46     -51.6179      1.00000
     47     -51.6178      1.00000
     48     -51.6178      1.00000
     49      -8.3971      1.00000
     50      -8.2690      1.00000
     51      -8.2689      1.00000
     52      -8.2688      1.00000
     53      -7.5104      1.00000
     54      -7.5066      1.00000
     55      -7.5029      1.00000
     56      -7.4449      1.00000
     57      -7.1062      1.00000
     58      -7.0869      1.00000
     59      -7.0466      1.00000
     60      -6.9587      1.00000
     61      -6.6530      1.00000
     62      -6.6510      1.00000
     63      -6.6263      1.00000
     64      -6.6168      1.00000
     65      -6.5784      1.00000
     66      -6.5521      1.00000
     67      -6.5012      1.00000
     68      -6.4765      1.00000
     69      -6.4529      1.00000
     70      -6.4152      1.00000
     71      -6.3895      1.00000
     72      -6.3604      1.00000
     73      -6.3401      1.00000
     74      -6.2332      1.00000
     75      -6.2104      1.00000
     76      -6.0524      1.00000
     77      -6.0511      1.00000
     78      -6.0260      1.00000
     79      -5.9180      1.00000
     80      -5.9023      1.00000
     81      -0.8278      1.00000
     82      -0.7157      1.00000
     83      -0.6898      1.00000
     84      -0.4852      1.00000
     85      -0.2918      1.00000
     86      -0.2888      1.00000
     87      -0.2605      1.00000
     88       0.2294      1.00000
     89       0.2887      1.00000
     90       0.3435      1.00000
     91       0.3895      1.00000
     92       0.5364      1.00000
     93       0.5899      1.00000
     94       0.6922      1.00000
     95       0.7059      1.00000
     96       0.7291      1.00000
     97       0.8076      1.00000
     98       0.8389      1.00000
     99       0.9473      1.00000
    100       0.9531      1.00000
    101       1.0507      1.00000
    102       1.1113      1.00000
    103       1.1184      1.00000
    104       1.1767      1.00000
    105       1.2171      1.00000
    106       1.2241      1.00000
    107       1.2297      1.00000
    108       1.2689      1.00000
    109       1.3091      1.00000
    110       1.3588      1.00000
    111       1.5295      1.00000
    112       1.5806      1.00000
    113       1.8592      1.00000
    114       1.8941      1.00000
    115       1.9495      1.00000
    116       1.9586      1.00000
    117       2.0055      1.00000
    118       2.0540      1.00000
    119       2.1324      1.00000
    120       2.1465      1.00000
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    122       2.3192      1.00000
    123       2.3775      1.00000
    124       2.3974      1.00000
    125       2.4519      1.00000
    126       2.5505      1.00000
    127       2.5518      1.00000
    128       2.5897      1.00000
    129       2.6068      1.00000
    130       2.6347      1.00000
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    132       2.6638      1.00000
    133       2.6652      1.00000
    134       2.6712      1.00000
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    141       2.8305      1.00000
    142       2.8445      1.00000
    143       2.8497      1.00000
    144       2.9179      1.00000
    145       2.9566      1.00000
    146       2.9636      1.00000
    147       3.0266      1.00000
    148       3.0519      1.00000
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    150       3.1935      1.00000
    151       3.2276      1.00000
    152       3.2480      1.00000
    153       3.2936      1.00000
    154       3.3550      1.00000
    155       3.4220      1.00000
    156       3.4606      1.00000
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    160       3.9258      1.00000
    161       3.9632      1.00000
    162       3.9691      1.00000
    163       4.0682      1.00000
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    165       4.1096      1.00000
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    170       4.3669      1.00000
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    175       4.8732      1.00000
    176       4.9370      1.00000
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    180       5.1986      1.00000
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    182       5.2952      1.00000
    183       5.3037      1.00000
    184       5.3627      1.00000
    185       5.3980      1.00000
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    187       5.4188      1.00000
    188       5.4248      1.00000
    189       5.5037      1.00000
    190       5.5353      1.00000
    191       5.5482      1.00000
    192       5.5517      1.00000
    193       5.5575      1.00000
    194       5.5581      1.00000
    195       5.5586      1.00000
    196       5.5671      1.00000
    197       5.5828      1.00000
    198       5.5931      1.00000
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    200       5.6197      1.00000
    201       5.6276      1.00000
    202       5.6374      1.00000
    203       5.6400      1.00000
    204       5.6628      1.00000
    205       5.6826      1.00000
    206       5.6974      1.00000
    207       5.7045      1.00000
    208       5.7167      1.00000
    209       5.7794      1.00000
    210       5.7863      1.00000
    211       5.8116      1.00000
    212       5.8636      1.00000
    213       5.8745      1.00000
    214       5.8771      1.00000
    215       5.8984      1.00000
    216       5.9058      1.00000
    217       5.9198      1.00000
    218       5.9365      1.00000
    219       5.9691      1.00000
    220       6.0180      1.00000
    221       6.1650      1.00000
    222       6.1883      1.00000
    223       6.2663      1.00000
    224       6.2912      1.00000
    225       6.7359      1.00000
    226       6.8844      1.00000
    227       6.9706      0.60539
    228       7.0592      0.21094
    229       7.0767      0.02952
    230       7.1848     -0.01375
    231       7.2010     -0.02464
    232       7.2699     -0.01632
    233       7.3031     -0.01426
    234       7.3592      0.00000
    235       7.3785      0.00000
    236       7.4343      0.00000
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    238       7.5090      0.00000
    239       7.5118      0.00000
    240       7.5767      0.00000
    241       7.5779      0.00000
    242       7.6316      0.00000
    243       7.6624      0.00000
    244       7.6692      0.00000
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    246       7.7133      0.00000
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    250       7.8443      0.00000
    251       7.8747      0.00000
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    254       8.1026      0.00000
    255       8.1642      0.00000
    256       8.2182      0.00000
    257       9.8558      0.00000
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    259      10.0363      0.00000
    260      10.0381      0.00000
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    262      10.3744      0.00000
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    264      10.5263      0.00000
    265      10.6549      0.00000
    266      10.6916      0.00000
    267      10.6963      0.00000
    268      10.8409      0.00000
    269      10.9246      0.00000
    270      10.9258      0.00000
    271      11.0861      0.00000
    272      11.1253      0.00000
    273      11.3519      0.00000
    274      11.6920      0.00000
    275      11.7069      0.00000
    276      11.9154      0.00000
    277      11.9155      0.00000
    278      11.9750      0.00000
    279      12.1690      0.00000
    280      12.1853      0.00000
    281      12.2398      0.00000
    282      12.4811      0.00000
    283      12.5492      0.00000
    284      12.5663      0.00000
    285      12.6315      0.00000
    286      12.7563      0.00000
    287      12.8181      0.00000
    288      12.8275      0.00000
    289      12.9120      0.00000
    290      12.9172      0.00000
    291      13.0222      0.00000
    292      13.0561      0.00000
    293      13.1704      0.00000
    294      13.3173      0.00000
    295      13.3174      0.00000
    296      13.3324      0.00000
    297      13.3617      0.00000
    298      13.3703      0.00000
    299      13.3930      0.00000
    300      13.4379      0.00000
    301      13.4657      0.00000
    302      13.4660      0.00000
    303      13.5028      0.00000
    304      13.5125      0.00000
    305      13.6611      0.00000
    306      13.7326      0.00000
    307      13.7419      0.00000
    308      13.7623      0.00000
    309      13.7853      0.00000
    310      13.9551      0.00000
    311      13.9582      0.00000
    312      14.1209      0.00000
    313      14.2146      0.00000
    314      14.2984      0.00000
    315      14.3461      0.00000
    316      14.5678      0.00000
    317      14.5742      0.00000
    318      14.6400      0.00000
    319      14.7063      0.00000
    320      14.7902      0.00000
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    323      15.1033      0.00000
    324      15.1217      0.00000
    325      15.1322      0.00000
    326      15.1676      0.00000
    327      15.2825      0.00000
    328      15.3255      0.00000
    329      15.3832      0.00000
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    331      15.4195      0.00000
    332      15.5494      0.00000
    333      15.5597      0.00000
    334      15.6352      0.00000
    335      15.6538      0.00000
    336      15.7574      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.8878      1.00000
      2     -51.8878      1.00000
      3     -51.8349      1.00000
      4     -51.7811      1.00000
      5     -51.7811      1.00000
      6     -51.7811      1.00000
      7     -51.7767      1.00000
      8     -51.7767      1.00000
      9     -51.7767      1.00000
     10     -51.6847      1.00000
     11     -51.6837      1.00000
     12     -51.6837      1.00000
     13     -51.6816      1.00000
     14     -51.6816      1.00000
     15     -51.6805      1.00000
     16     -51.6758      1.00000
     17     -51.6758      1.00000
     18     -51.6758      1.00000
     19     -51.6758      1.00000
     20     -51.6750      1.00000
     21     -51.6743      1.00000
     22     -51.6740      1.00000
     23     -51.6739      1.00000
     24     -51.6734      1.00000
     25     -51.6734      1.00000
     26     -51.6730      1.00000
     27     -51.6726      1.00000
     28     -51.6726      1.00000
     29     -51.6719      1.00000
     30     -51.6698      1.00000
     31     -51.6698      1.00000
     32     -51.6698      1.00000
     33     -51.6698      1.00000
     34     -51.6607      1.00000
     35     -51.6607      1.00000
     36     -51.6607      1.00000
     37     -51.6603      1.00000
     38     -51.6603      1.00000
     39     -51.6602      1.00000
     40     -51.6331      1.00000
     41     -51.6331      1.00000
     42     -51.6325      1.00000
     43     -51.6325      1.00000
     44     -51.6325      1.00000
     45     -51.6325      1.00000
     46     -51.6179      1.00000
     47     -51.6178      1.00000
     48     -51.6178      1.00000
     49      -8.2997      1.00000
     50      -8.2864      1.00000
     51      -8.1834      1.00000
     52      -8.1834      1.00000
     53      -7.7765      1.00000
     54      -7.7765      1.00000
     55      -7.6820      1.00000
     56      -7.6146      1.00000
     57      -6.8346      1.00000
     58      -6.7845      1.00000
     59      -6.7826      1.00000
     60      -6.7826      1.00000
     61      -6.6407      1.00000
     62      -6.6407      1.00000
     63      -6.5813      1.00000
     64      -6.5813      1.00000
     65      -6.5654      1.00000
     66      -6.5654      1.00000
     67      -6.5102      1.00000
     68      -6.4757      1.00000
     69      -6.4672      1.00000
     70      -6.4672      1.00000
     71      -6.4187      1.00000
     72      -6.4187      1.00000
     73      -6.3769      1.00000
     74      -6.3072      1.00000
     75      -6.3072      1.00000
     76      -6.0810      1.00000
     77      -6.0509      1.00000
     78      -6.0509      1.00000
     79      -5.9515      1.00000
     80      -5.9308      1.00000
     81      -0.7683      1.00000
     82      -0.6247      1.00000
     83      -0.6247      1.00000
     84      -0.5151      1.00000
     85      -0.3894      1.00000
     86      -0.3894      1.00000
     87      -0.0706      1.00000
     88       0.2118      1.00000
     89       0.3592      1.00000
     90       0.3592      1.00000
     91       0.4860      1.00000
     92       0.4860      1.00000
     93       0.5082      1.00000
     94       0.5142      1.00000
     95       0.5189      1.00000
     96       0.5189      1.00000
     97       0.8221      1.00000
     98       0.9386      1.00000
     99       0.9386      1.00000
    100       0.9965      1.00000
    101       1.0603      1.00000
    102       1.0603      1.00000
    103       1.0930      1.00000
    104       1.0930      1.00000
    105       1.1494      1.00000
    106       1.1494      1.00000
    107       1.3623      1.00000
    108       1.4541      1.00000
    109       1.7195      1.00000
    110       1.7195      1.00000
    111       1.7635      1.00000
    112       1.7635      1.00000
    113       1.7928      1.00000
    114       1.7938      1.00000
    115       1.9168      1.00000
    116       1.9917      1.00000
    117       1.9917      1.00000
    118       2.0006      1.00000
    119       2.0008      1.00000
    120       2.0008      1.00000
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    122       2.3234      1.00000
    123       2.3234      1.00000
    124       2.3499      1.00000
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    126       2.4707      1.00000
    127       2.4714      1.00000
    128       2.4714      1.00000
    129       2.4936      1.00000
    130       2.5225      1.00000
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    147       3.0089      1.00000
    148       3.0533      1.00000
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    150       3.1099      1.00000
    151       3.1346      1.00000
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    167       4.5752      1.00000
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    173       4.9496      1.00000
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    176       4.9761      1.00000
    177       5.0709      1.00000
    178       5.0709      1.00000
    179       5.0913      1.00000
    180       5.1070      1.00000
    181       5.1841      1.00000
    182       5.1841      1.00000
    183       5.1903      1.00000
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    185       5.2610      1.00000
    186       5.3271      1.00000
    187       5.3271      1.00000
    188       5.3759      1.00000
    189       5.4447      1.00000
    190       5.4613      1.00000
    191       5.4613      1.00000
    192       5.5155      1.00000
    193       5.5241      1.00000
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    195       5.5587      1.00000
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    200       5.5866      1.00000
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    207       5.7587      1.00000
    208       5.7704      1.00000
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    211       5.8433      1.00000
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    225       6.7335      1.00000
    226       6.7335      1.00000
    227       6.9984      0.41558
    228       6.9984      0.33180
    229       7.0320      0.09873
    230       7.1753     -0.00240
    231       7.2207     -0.03025
    232       7.3702     -0.03245
    233       7.3702     -0.02435
    234       7.3883      0.00000
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    236       7.4185      0.00000
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    261      10.0183      0.00000
    262      10.1865      0.00000
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    264      10.2687      0.00000
    265      10.2833      0.00000
    266      10.2833      0.00000
    267      10.4497      0.00000
    268      10.8418      0.00000
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    270      10.9183      0.00000
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    272      11.1460      0.00000
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    296      13.4435      0.00000
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    333      15.6488      0.00000
    334      15.9395      0.00000
    335      15.9628      0.00000
    336      15.9628      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6601      1.00000
      2     -51.6591      1.00000
      3     -51.6591      1.00000
      4     -51.6572      1.00000
      5     -51.6572      1.00000
      6     -51.6562      1.00000
      7     -51.6350      1.00000
      8     -51.6344      1.00000
      9     -51.6344      1.00000
     10     -51.6335      1.00000
     11     -51.6335      1.00000
     12     -51.6331      1.00000
     13     -51.6311      1.00000
     14     -51.6308      1.00000
     15     -51.6282      1.00000
     16     -51.6282      1.00000
     17     -51.6281      1.00000
     18     -51.6278      1.00000
     19     -51.6278      1.00000
     20     -51.6274      1.00000
     21     -51.6268      1.00000
     22     -51.6268      1.00000
     23     -51.6267      1.00000
     24     -51.6267      1.00000
     25     -51.6017      1.00000
     26     -51.6017      1.00000
     27     -51.6017      1.00000
     28     -51.6017      1.00000
     29     -51.6002      1.00000
     30     -51.6002      1.00000
     31     -51.5651      1.00000
     32     -51.5650      1.00000
     33     -51.5650      1.00000
     34     -51.5647      1.00000
     35     -51.5642      1.00000
     36     -51.5642      1.00000
     37     -51.5619      1.00000
     38     -51.5619      1.00000
     39     -51.5491      1.00000
     40     -51.1948      1.00000
     41     -51.1948      1.00000
     42     -51.1948      1.00000
     43     -51.1580      1.00000
     44     -51.1580      1.00000
     45     -51.1580      1.00000
     46     -50.7477      1.00000
     47     -50.7477      1.00000
     48     -50.7477      1.00000
     49      -8.7629      1.00000
     50      -7.9500      1.00000
     51      -7.8827      1.00000
     52      -7.8827      1.00000
     53      -7.8632      1.00000
     54      -7.7885      1.00000
     55      -7.7885      1.00000
     56      -7.1715      1.00000
     57      -6.9022      1.00000
     58      -6.9022      1.00000
     59      -6.8997      1.00000
     60      -6.8997      1.00000
     61      -6.8817      1.00000
     62      -6.7671      1.00000
     63      -6.7671      1.00000
     64      -6.7136      1.00000
     65      -6.7031      1.00000
     66      -6.7031      1.00000
     67      -6.4899      1.00000
     68      -6.4782      1.00000
     69      -6.4782      1.00000
     70      -6.4532      1.00000
     71      -6.3521      1.00000
     72      -6.3521      1.00000
     73      -6.1676      1.00000
     74      -6.1575      1.00000
     75      -6.1309      1.00000
     76      -6.1309      1.00000
     77      -6.0390      1.00000
     78      -5.9061      1.00000
     79      -5.9061      1.00000
     80      -5.8049      1.00000
     81      -1.5570      1.00000
     82      -0.7174      1.00000
     83      -0.4063      1.00000
     84      -0.2276      1.00000
     85      -0.2276      1.00000
     86       0.0898      1.00000
     87       0.0898      1.00000
     88       0.1278      1.00000
     89       0.1569      1.00000
     90       0.1569      1.00000
     91       0.4562      1.00000
     92       0.4562      1.00000
     93       0.4611      1.00000
     94       0.6426      1.00000
     95       0.6426      1.00000
     96       0.9108      1.00000
     97       0.9491      1.00000
     98       0.9491      1.00000
     99       1.0666      1.00000
    100       1.0718      1.00000
    101       1.0718      1.00000
    102       1.1413      1.00000
    103       1.1413      1.00000
    104       1.2184      1.00000
    105       1.2748      1.00000
    106       1.6309      1.00000
    107       1.6309      1.00000
    108       1.7892      1.00000
    109       1.7892      1.00000
    110       1.8812      1.00000
    111       1.9240      1.00000
    112       1.9470      1.00000
    113       1.9470      1.00000
    114       1.9549      1.00000
    115       1.9549      1.00000
    116       1.9950      1.00000
    117       2.0206      1.00000
    118       2.0206      1.00000
    119       2.0412      1.00000
    120       2.0502      1.00000
    121       2.0698      1.00000
    122       2.0698      1.00000
    123       2.1263      1.00000
    124       2.1630      1.00000
    125       2.1630      1.00000
    126       2.2161      1.00000
    127       2.2330      1.00000
    128       2.3445      1.00000
    129       2.3445      1.00000
    130       2.3678      1.00000
    131       2.3678      1.00000
    132       2.4840      1.00000
    133       2.4840      1.00000
    134       2.5961      1.00000
    135       2.5961      1.00000
    136       2.8730      1.00000
    137       2.8730      1.00000
    138       2.8944      1.00000
    139       2.9443      1.00000
    140       2.9732      1.00000
    141       2.9788      1.00000
    142       2.9804      1.00000
    143       2.9804      1.00000
    144       3.0566      1.00000
    145       3.0566      1.00000
    146       3.1272      1.00000
    147       3.1307      1.00000
    148       3.1307      1.00000
    149       3.1396      1.00000
    150       3.2016      1.00000
    151       3.2016      1.00000
    152       3.3357      1.00000
    153       3.3752      1.00000
    154       3.3752      1.00000
    155       3.3957      1.00000
    156       3.5276      1.00000
    157       3.5276      1.00000
    158       3.6394      1.00000
    159       3.7557      1.00000
    160       3.9617      1.00000
    161       3.9617      1.00000
    162       4.1427      1.00000
    163       4.1727      1.00000
    164       4.1727      1.00000
    165       4.1968      1.00000
    166       4.1968      1.00000
    167       4.2326      1.00000
    168       4.4833      1.00000
    169       4.5628      1.00000
    170       4.5628      1.00000
    171       4.6608      1.00000
    172       4.6608      1.00000
    173       4.7567      1.00000
    174       4.8270      1.00000
    175       4.8828      1.00000
    176       4.8828      1.00000
    177       5.1466      1.00000
    178       5.1691      1.00000
    179       5.1691      1.00000
    180       5.1749      1.00000
    181       5.1749      1.00000
    182       5.3345      1.00000
    183       5.3345      1.00000
    184       5.3939      1.00000
    185       5.4396      1.00000
    186       5.5416      1.00000
    187       5.5776      1.00000
    188       5.5776      1.00000
    189       5.6078      1.00000
    190       5.6251      1.00000
    191       5.6251      1.00000
    192       5.6272      1.00000
    193       5.6482      1.00000
    194       5.6482      1.00000
    195       5.6553      1.00000
    196       5.6553      1.00000
    197       5.7137      1.00000
    198       5.7249      1.00000
    199       5.7407      1.00000
    200       5.7407      1.00000
    201       5.7833      1.00000
    202       5.7833      1.00000
    203       5.7840      1.00000
    204       5.7973      1.00000
    205       5.8550      1.00000
    206       5.8550      1.00000
    207       5.9081      1.00000
    208       5.9113      1.00000
    209       5.9113      1.00000
    210       5.9710      1.00000
    211       5.9710      1.00000
    212       5.9721      1.00000
    213       5.9721      1.00000
    214       6.0810      1.00000
    215       6.1012      1.00000
    216       6.1816      1.00000
    217       6.2161      1.00000
    218       6.2161      1.00000
    219       6.2491      1.00000
    220       6.2491      1.00000
    221       6.3994      1.00000
    222       6.4600      1.00000
    223       6.4600      1.00000
    224       6.4741      1.00000
    225       6.5629      1.18032
    226       6.6438      1.08541
    227       6.6438      1.04940
    228       6.6774      0.74434
    229       6.7579      0.22690
    230       6.7579      0.20868
    231       6.8474      0.05344
    232       6.8474      0.03865
    233       6.8678      0.02019
    234       6.9895      0.00000
    235       7.0151      0.00000
    236       7.0151      0.00000
    237       8.0091      0.00000
    238       8.0091      0.00000
    239       8.0539      0.00000
    240       8.0539      0.00000
    241       8.0683      0.00000
    242       8.0851      0.00000
    243       8.1483      0.00000
    244       8.1483      0.00000
    245       8.1636      0.00000
    246       8.2121      0.00000
    247       8.2536      0.00000
    248       8.2536      0.00000
    249       8.2832      0.00000
    250       8.3024      0.00000
    251       8.3024      0.00000
    252       8.4246      0.00000
    253       8.4246      0.00000
    254       8.4657      0.00000
    255       8.4657      0.00000
    256       8.5115      0.00000
    257       8.7725      0.00000
    258       9.0980      0.00000
    259       9.3226      0.00000
    260       9.3226      0.00000
    261       9.8463      0.00000
    262      10.7793      0.00000
    263      10.7793      0.00000
    264      11.0422      0.00000
    265      11.0422      0.00000
    266      11.1797      0.00000
    267      11.2032      0.00000
    268      11.2207      0.00000
    269      11.2207      0.00000
    270      11.5030      0.00000
    271      11.5790      0.00000
    272      11.5790      0.00000
    273      11.6834      0.00000
    274      11.6834      0.00000
    275      11.8980      0.00000
    276      12.0167      0.00000
    277      12.1664      0.00000
    278      12.2351      0.00000
    279      12.2351      0.00000
    280      12.2458      0.00000
    281      12.2458      0.00000
    282      12.4397      0.00000
    283      12.5653      0.00000
    284      12.6110      0.00000
    285      12.6110      0.00000
    286      12.6599      0.00000
    287      12.7236      0.00000
    288      12.7236      0.00000
    289      12.9753      0.00000
    290      12.9753      0.00000
    291      12.9913      0.00000
    292      12.9913      0.00000
    293      13.0337      0.00000
    294      13.1234      0.00000
    295      13.1234      0.00000
    296      13.2129      0.00000
    297      13.2191      0.00000
    298      13.2191      0.00000
    299      13.3590      0.00000
    300      13.4069      0.00000
    301      13.4069      0.00000
    302      13.4387      0.00000
    303      13.5110      0.00000
    304      13.6836      0.00000
    305      13.6836      0.00000
    306      13.8416      0.00000
    307      13.8416      0.00000
    308      13.8466      0.00000
    309      14.3143      0.00000
    310      14.4446      0.00000
    311      14.4446      0.00000
    312      14.5408      0.00000
    313      14.5408      0.00000
    314      14.8423      0.00000
    315      14.8423      0.00000
    316      14.8645      0.00000
    317      14.8957      0.00000
    318      14.9391      0.00000
    319      14.9858      0.00000
    320      15.0082      0.00000
    321      15.0082      0.00000
    322      15.0249      0.00000
    323      15.0249      0.00000
    324      15.2469      0.00000
    325      15.3573      0.00000
    326      15.3702      0.00000
    327      15.4034      0.00000
    328      15.4034      0.00000
    329      15.4408      0.00000
    330      15.4408      0.00000
    331      15.5839      0.00000
    332      15.5839      0.00000
    333      15.5864      0.00000
    334      15.6356      0.00000
    335      15.6356      0.00000
    336      15.6414      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6601      1.00000
      2     -51.6591      1.00000
      3     -51.6591      1.00000
      4     -51.6572      1.00000
      5     -51.6572      1.00000
      6     -51.6562      1.00000
      7     -51.6348      1.00000
      8     -51.6345      1.00000
      9     -51.6344      1.00000
     10     -51.6336      1.00000
     11     -51.6335      1.00000
     12     -51.6331      1.00000
     13     -51.6309      1.00000
     14     -51.6308      1.00000
     15     -51.6284      1.00000
     16     -51.6282      1.00000
     17     -51.6280      1.00000
     18     -51.6278      1.00000
     19     -51.6276      1.00000
     20     -51.6274      1.00000
     21     -51.6269      1.00000
     22     -51.6268      1.00000
     23     -51.6267      1.00000
     24     -51.6267      1.00000
     25     -51.6017      1.00000
     26     -51.6017      1.00000
     27     -51.6017      1.00000
     28     -51.6017      1.00000
     29     -51.6002      1.00000
     30     -51.6002      1.00000
     31     -51.5651      1.00000
     32     -51.5650      1.00000
     33     -51.5650      1.00000
     34     -51.5647      1.00000
     35     -51.5642      1.00000
     36     -51.5642      1.00000
     37     -51.5619      1.00000
     38     -51.5619      1.00000
     39     -51.5491      1.00000
     40     -51.1948      1.00000
     41     -51.1948      1.00000
     42     -51.1948      1.00000
     43     -51.1580      1.00000
     44     -51.1580      1.00000
     45     -51.1580      1.00000
     46     -50.7477      1.00000
     47     -50.7477      1.00000
     48     -50.7477      1.00000
     49      -8.5515      1.00000
     50      -8.4723      1.00000
     51      -7.8679      1.00000
     52      -7.8452      1.00000
     53      -7.8436      1.00000
     54      -7.7535      1.00000
     55      -7.2916      1.00000
     56      -7.2908      1.00000
     57      -7.1237      1.00000
     58      -7.1162      1.00000
     59      -7.1098      1.00000
     60      -6.9140      1.00000
     61      -6.7251      1.00000
     62      -6.7231      1.00000
     63      -6.6777      1.00000
     64      -6.6168      1.00000
     65      -6.6015      1.00000
     66      -6.5957      1.00000
     67      -6.5804      1.00000
     68      -6.4438      1.00000
     69      -6.4159      1.00000
     70      -6.3950      1.00000
     71      -6.3134      1.00000
     72      -6.3012      1.00000
     73      -6.2817      1.00000
     74      -6.2290      1.00000
     75      -6.1914      1.00000
     76      -6.0687      1.00000
     77      -6.0095      1.00000
     78      -5.9524      1.00000
     79      -5.9164      1.00000
     80      -5.8601      1.00000
     81      -1.0463      1.00000
     82      -0.9414      1.00000
     83      -0.5315      1.00000
     84      -0.3286      1.00000
     85      -0.0680      1.00000
     86       0.0676      1.00000
     87       0.0691      1.00000
     88       0.1723      1.00000
     89       0.2080      1.00000
     90       0.2521      1.00000
     91       0.2706      1.00000
     92       0.3182      1.00000
     93       0.3985      1.00000
     94       0.4512      1.00000
     95       0.4532      1.00000
     96       0.6641      1.00000
     97       0.7450      1.00000
     98       0.9460      1.00000
     99       1.1125      1.00000
    100       1.1193      1.00000
    101       1.1523      1.00000
    102       1.1881      1.00000
    103       1.3604      1.00000
    104       1.3711      1.00000
    105       1.3962      1.00000
    106       1.4459      1.00000
    107       1.4749      1.00000
    108       1.5075      1.00000
    109       1.5711      1.00000
    110       1.6149      1.00000
    111       1.7469      1.00000
    112       1.8088      1.00000
    113       1.8379      1.00000
    114       1.8645      1.00000
    115       1.8711      1.00000
    116       1.8884      1.00000
    117       1.9002      1.00000
    118       1.9037      1.00000
    119       1.9616      1.00000
    120       2.1028      1.00000
    121       2.3303      1.00000
    122       2.3324      1.00000
    123       2.3477      1.00000
    124       2.3614      1.00000
    125       2.3727      1.00000
    126       2.4888      1.00000
    127       2.5195      1.00000
    128       2.5416      1.00000
    129       2.5528      1.00000
    130       2.5952      1.00000
    131       2.6011      1.00000
    132       2.6352      1.00000
    133       2.6734      1.00000
    134       2.6792      1.00000
    135       2.6853      1.00000
    136       2.7429      1.00000
    137       2.7889      1.00000
    138       2.8036      1.00000
    139       2.8166      1.00000
    140       2.9657      1.00000
    141       2.9686      1.00000
    142       2.9710      1.00000
    143       3.0269      1.00000
    144       3.0671      1.00000
    145       3.0677      1.00000
    146       3.1205      1.00000
    147       3.1235      1.00000
    148       3.1882      1.00000
    149       3.2517      1.00000
    150       3.3030      1.00000
    151       3.3467      1.00000
    152       3.3475      1.00000
    153       3.3719      1.00000
    154       3.3922      1.00000
    155       3.4414      1.00000
    156       3.4964      1.00000
    157       3.6816      1.00000
    158       3.6978      1.00000
    159       3.8830      1.00000
    160       3.8952      1.00000
    161       3.9348      1.00000
    162       4.0133      1.00000
    163       4.0780      1.00000
    164       4.0995      1.00000
    165       4.1163      1.00000
    166       4.1683      1.00000
    167       4.2682      1.00000
    168       4.2785      1.00000
    169       4.2859      1.00000
    170       4.2911      1.00000
    171       4.3536      1.00000
    172       4.3713      1.00000
    173       4.8041      1.00000
    174       4.8865      1.00000
    175       4.9246      1.00000
    176       4.9512      1.00000
    177       5.1119      1.00000
    178       5.1558      1.00000
    179       5.3081      1.00000
    180       5.3323      1.00000
    181       5.3650      1.00000
    182       5.3825      1.00000
    183       5.4195      1.00000
    184       5.4312      1.00000
    185       5.4377      1.00000
    186       5.4961      1.00000
    187       5.5141      1.00000
    188       5.5279      1.00000
    189       5.5556      1.00000
    190       5.5732      1.00000
    191       5.5751      1.00000
    192       5.5819      1.00000
    193       5.6157      1.00000
    194       5.6199      1.00000
    195       5.6209      1.00000
    196       5.6314      1.00000
    197       5.6752      1.00000
    198       5.7022      1.00000
    199       5.7076      1.00000
    200       5.7107      1.00000
    201       5.7181      1.00000
    202       5.7553      1.00000
    203       5.7740      1.00000
    204       5.7790      1.00000
    205       5.7968      1.00000
    206       5.8103      1.00000
    207       5.8481      1.00000
    208       5.8538      1.00000
    209       5.8902      1.00000
    210       5.9416      1.00000
    211       5.9440      1.00000
    212       6.0139      1.00000
    213       6.0143      1.00000
    214       6.0758      1.00000
    215       6.1024      1.00000
    216       6.1030      1.00000
    217       6.1918      1.00000
    218       6.2022      1.00000
    219       6.2202      1.00000
    220       6.2719      1.00000
    221       6.2769      1.00000
    222       6.3572      1.00000
    223       6.3813      1.00000
    224       6.4676      1.00000
    225       6.8382      0.60009
    226       6.8722      0.45784
    227       6.9039      0.32052
    228       6.9822      0.11116
    229       7.1990      0.00001
    230       7.2114     -0.00026
    231       7.2414     -0.00143
    232       7.3409     -0.00247
    233       7.3548     -0.00122
    234       7.3698      0.00000
    235       7.4745      0.00000
    236       7.4775      0.00000
    237       7.5199      0.00000
    238       7.5212      0.00000
    239       7.5940      0.00000
    240       7.6652      0.00000
    241       7.6828      0.00000
    242       7.7129      0.00000
    243       7.7418      0.00000
    244       7.7422      0.00000
    245       7.9583      0.00000
    246       7.9711      0.00000
    247       8.0295      0.00000
    248       8.0315      0.00000
    249       8.1101      0.00000
    250       8.2089      0.00000
    251       8.2109      0.00000
    252       8.2525      0.00000
    253       8.3126      0.00000
    254       8.3402      0.00000
    255       8.3566      0.00000
    256       8.3902      0.00000
    257       9.5969      0.00000
    258       9.6880      0.00000
    259      10.0279      0.00000
    260      10.0539      0.00000
    261      10.1881      0.00000
    262      10.3565      0.00000
    263      10.5063      0.00000
    264      10.5158      0.00000
    265      10.5689      0.00000
    266      10.7625      0.00000
    267      11.1356      0.00000
    268      11.2063      0.00000
    269      11.2810      0.00000
    270      11.5569      0.00000
    271      11.5714      0.00000
    272      11.6491      0.00000
    273      11.6563      0.00000
    274      11.8441      0.00000
    275      11.8634      0.00000
    276      12.0415      0.00000
    277      12.1081      0.00000
    278      12.1406      0.00000
    279      12.2056      0.00000
    280      12.3897      0.00000
    281      12.4014      0.00000
    282      12.6857      0.00000
    283      12.7183      0.00000
    284      12.7429      0.00000
    285      12.7817      0.00000
    286      12.7906      0.00000
    287      12.8118      0.00000
    288      12.8394      0.00000
    289      12.8451      0.00000
    290      12.8987      0.00000
    291      12.9250      0.00000
    292      13.0706      0.00000
    293      13.0926      0.00000
    294      13.2077      0.00000
    295      13.2239      0.00000
    296      13.3005      0.00000
    297      13.3500      0.00000
    298      13.3542      0.00000
    299      13.3598      0.00000
    300      13.4571      0.00000
    301      13.4876      0.00000
    302      13.5962      0.00000
    303      13.6364      0.00000
    304      13.6976      0.00000
    305      13.7038      0.00000
    306      13.8281      0.00000
    307      13.8454      0.00000
    308      13.9508      0.00000
    309      13.9688      0.00000
    310      13.9752      0.00000
    311      14.0537      0.00000
    312      14.0724      0.00000
    313      14.1425      0.00000
    314      14.2553      0.00000
    315      14.2948      0.00000
    316      14.3541      0.00000
    317      14.4139      0.00000
    318      14.4140      0.00000
    319      14.5383      0.00000
    320      14.6069      0.00000
    321      14.7973      0.00000
    322      14.8350      0.00000
    323      14.9244      0.00000
    324      14.9479      0.00000
    325      14.9708      0.00000
    326      15.0002      0.00000
    327      15.1177      0.00000
    328      15.1226      0.00000
    329      15.1690      0.00000
    330      15.2675      0.00000
    331      15.2903      0.00000
    332      15.3273      0.00000
    333      15.3677      0.00000
    334      15.4859      0.00000
    335      15.4872      0.00000
    336      15.4938      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6601      1.00000
      2     -51.6591      1.00000
      3     -51.6591      1.00000
      4     -51.6572      1.00000
      5     -51.6572      1.00000
      6     -51.6562      1.00000
      7     -51.6348      1.00000
      8     -51.6345      1.00000
      9     -51.6344      1.00000
     10     -51.6336      1.00000
     11     -51.6335      1.00000
     12     -51.6331      1.00000
     13     -51.6309      1.00000
     14     -51.6309      1.00000
     15     -51.6284      1.00000
     16     -51.6282      1.00000
     17     -51.6280      1.00000
     18     -51.6278      1.00000
     19     -51.6276      1.00000
     20     -51.6274      1.00000
     21     -51.6269      1.00000
     22     -51.6268      1.00000
     23     -51.6267      1.00000
     24     -51.6267      1.00000
     25     -51.6017      1.00000
     26     -51.6017      1.00000
     27     -51.6017      1.00000
     28     -51.6017      1.00000
     29     -51.6002      1.00000
     30     -51.6002      1.00000
     31     -51.5651      1.00000
     32     -51.5650      1.00000
     33     -51.5650      1.00000
     34     -51.5647      1.00000
     35     -51.5642      1.00000
     36     -51.5642      1.00000
     37     -51.5619      1.00000
     38     -51.5619      1.00000
     39     -51.5491      1.00000
     40     -51.1948      1.00000
     41     -51.1948      1.00000
     42     -51.1948      1.00000
     43     -51.1580      1.00000
     44     -51.1580      1.00000
     45     -51.1580      1.00000
     46     -50.7477      1.00000
     47     -50.7477      1.00000
     48     -50.7477      1.00000
     49      -8.3927      1.00000
     50      -8.2640      1.00000
     51      -8.2615      1.00000
     52      -8.2568      1.00000
     53      -7.5079      1.00000
     54      -7.5005      1.00000
     55      -7.4976      1.00000
     56      -7.4412      1.00000
     57      -7.0918      1.00000
     58      -7.0777      1.00000
     59      -7.0371      1.00000
     60      -6.9492      1.00000
     61      -6.6452      1.00000
     62      -6.6386      1.00000
     63      -6.6222      1.00000
     64      -6.6088      1.00000
     65      -6.5741      1.00000
     66      -6.5477      1.00000
     67      -6.4969      1.00000
     68      -6.4714      1.00000
     69      -6.4427      1.00000
     70      -6.4048      1.00000
     71      -6.3875      1.00000
     72      -6.3558      1.00000
     73      -6.3272      1.00000
     74      -6.2136      1.00000
     75      -6.1925      1.00000
     76      -6.0439      1.00000
     77      -6.0234      1.00000
     78      -5.9955      1.00000
     79      -5.9036      1.00000
     80      -5.9001      1.00000
     81      -0.7993      1.00000
     82      -0.6984      1.00000
     83      -0.6688      1.00000
     84      -0.4647      1.00000
     85      -0.2762      1.00000
     86      -0.2710      1.00000
     87      -0.2140      1.00000
     88       0.2535      1.00000
     89       0.3014      1.00000
     90       0.3575      1.00000
     91       0.4022      1.00000
     92       0.5507      1.00000
     93       0.6031      1.00000
     94       0.7089      1.00000
     95       0.7269      1.00000
     96       0.7430      1.00000
     97       0.8326      1.00000
     98       0.8664      1.00000
     99       0.9615      1.00000
    100       0.9694      1.00000
    101       1.0841      1.00000
    102       1.1365      1.00000
    103       1.1484      1.00000
    104       1.2348      1.00000
    105       1.2392      1.00000
    106       1.2470      1.00000
    107       1.2500      1.00000
    108       1.2877      1.00000
    109       1.3345      1.00000
    110       1.3807      1.00000
    111       1.5464      1.00000
    112       1.6033      1.00000
    113       1.8960      1.00000
    114       1.9652      1.00000
    115       1.9936      1.00000
    116       2.0001      1.00000
    117       2.0224      1.00000
    118       2.0942      1.00000
    119       2.1560      1.00000
    120       2.1925      1.00000
    121       2.2956      1.00000
    122       2.3855      1.00000
    123       2.4102      1.00000
    124       2.4295      1.00000
    125       2.4803      1.00000
    126       2.5736      1.00000
    127       2.5882      1.00000
    128       2.6207      1.00000
    129       2.6293      1.00000
    130       2.6807      1.00000
    131       2.7121      1.00000
    132       2.7178      1.00000
    133       2.7241      1.00000
    134       2.7348      1.00000
    135       2.7538      1.00000
    136       2.7683      1.00000
    137       2.7751      1.00000
    138       2.8288      1.00000
    139       2.8375      1.00000
    140       2.8517      1.00000
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    142       2.9012      1.00000
    143       2.9113      1.00000
    144       2.9665      1.00000
    145       3.0299      1.00000
    146       3.0677      1.00000
    147       3.1039      1.00000
    148       3.1239      1.00000
    149       3.2217      1.00000
    150       3.2317      1.00000
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    152       3.2878      1.00000
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    155       3.5090      1.00000
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    162       4.0129      1.00000
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    166       4.1948      1.00000
    167       4.2174      1.00000
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    170       4.4274      1.00000
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    172       4.4366      1.00000
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    174       4.9121      1.00000
    175       4.9349      1.00000
    176       4.9824      1.00000
    177       5.1901      1.00000
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    180       5.2777      1.00000
    181       5.3063      1.00000
    182       5.3649      1.00000
    183       5.3893      1.00000
    184       5.4613      1.00000
    185       5.4734      1.00000
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    187       5.4972      1.00000
    188       5.5175      1.00000
    189       5.5816      1.00000
    190       5.5921      1.00000
    191       5.5983      1.00000
    192       5.6040      1.00000
    193       5.6089      1.00000
    194       5.6334      1.00000
    195       5.6455      1.00000
    196       5.6528      1.00000
    197       5.6739      1.00000
    198       5.6795      1.00000
    199       5.6856      1.00000
    200       5.7147      1.00000
    201       5.7274      1.00000
    202       5.7421      1.00000
    203       5.7438      1.00000
    204       5.7638      1.00000
    205       5.7679      1.00000
    206       5.7959      1.00000
    207       5.8214      1.00000
    208       5.8246      1.00000
    209       5.8805      1.00000
    210       5.8996      1.00000
    211       5.9484      1.00000
    212       5.9618      1.00000
    213       5.9929      1.00000
    214       5.9965      1.00000
    215       6.0174      1.00000
    216       6.0547      1.00000
    217       6.0813      1.00000
    218       6.0997      1.00000
    219       6.1240      1.00000
    220       6.1617      1.00000
    221       6.3015      1.00000
    222       6.3015      1.00000
    223       6.3661      1.00000
    224       6.3830      1.00000
    225       7.1890     -0.03118
    226       7.2227     -0.08712
    227       7.2707     -0.10270
    228       7.3298     -0.07048
    229       7.3621     -0.01588
    230       7.3741     -0.01420
    231       7.4031     -0.00560
    232       7.4271     -0.00324
    233       7.4962     -0.00232
    234       7.5195      0.00000
    235       7.5242      0.00000
    236       7.5874      0.00000
    237       7.6311      0.00000
    238       7.6439      0.00000
    239       7.6582      0.00000
    240       7.6935      0.00000
    241       7.7155      0.00000
    242       7.7170      0.00000
    243       7.7186      0.00000
    244       7.7438      0.00000
    245       7.7557      0.00000
    246       7.8130      0.00000
    247       7.8351      0.00000
    248       7.8679      0.00000
    249       7.8994      0.00000
    250       7.9047      0.00000
    251       7.9121      0.00000
    252       7.9706      0.00000
    253       8.1520      0.00000
    254       8.2032      0.00000
    255       8.2492      0.00000
    256       8.2709      0.00000
    257       9.9816      0.00000
    258       9.9849      0.00000
    259      10.0802      0.00000
    260      10.0844      0.00000
    261      10.3453      0.00000
    262      10.4077      0.00000
    263      10.5396      0.00000
    264      10.6192      0.00000
    265      10.6950      0.00000
    266      10.7260      0.00000
    267      10.7342      0.00000
    268      10.8833      0.00000
    269      10.9560      0.00000
    270      10.9647      0.00000
    271      11.1326      0.00000
    272      11.1522      0.00000
    273      11.3943      0.00000
    274      11.7189      0.00000
    275      11.7441      0.00000
    276      11.9544      0.00000
    277      11.9816      0.00000
    278      12.0292      0.00000
    279      12.2219      0.00000
    280      12.2492      0.00000
    281      12.2716      0.00000
    282      12.5886      0.00000
    283      12.5935      0.00000
    284      12.5951      0.00000
    285      12.6866      0.00000
    286      12.7902      0.00000
    287      12.8414      0.00000
    288      12.8477      0.00000
    289      12.9425      0.00000
    290      12.9522      0.00000
    291      13.0476      0.00000
    292      13.0750      0.00000
    293      13.1929      0.00000
    294      13.3352      0.00000
    295      13.3372      0.00000
    296      13.3548      0.00000
    297      13.3765      0.00000
    298      13.4089      0.00000
    299      13.4144      0.00000
    300      13.4793      0.00000
    301      13.4980      0.00000
    302      13.4992      0.00000
    303      13.5309      0.00000
    304      13.5321      0.00000
    305      13.6909      0.00000
    306      13.7538      0.00000
    307      13.7713      0.00000
    308      13.8004      0.00000
    309      13.8142      0.00000
    310      13.9799      0.00000
    311      13.9936      0.00000
    312      14.1493      0.00000
    313      14.2324      0.00000
    314      14.3406      0.00000
    315      14.3724      0.00000
    316      14.5920      0.00000
    317      14.6081      0.00000
    318      14.6596      0.00000
    319      14.7296      0.00000
    320      14.8101      0.00000
    321      14.9148      0.00000
    322      14.9686      0.00000
    323      15.1406      0.00000
    324      15.1413      0.00000
    325      15.1584      0.00000
    326      15.1859      0.00000
    327      15.3037      0.00000
    328      15.3540      0.00000
    329      15.4055      0.00000
    330      15.4465      0.00000
    331      15.4596      0.00000
    332      15.5735      0.00000
    333      15.5784      0.00000
    334      15.6680      0.00000
    335      15.6961      0.00000
    336      15.7806      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6601      1.00000
      2     -51.6591      1.00000
      3     -51.6591      1.00000
      4     -51.6572      1.00000
      5     -51.6572      1.00000
      6     -51.6562      1.00000
      7     -51.6350      1.00000
      8     -51.6344      1.00000
      9     -51.6344      1.00000
     10     -51.6335      1.00000
     11     -51.6335      1.00000
     12     -51.6331      1.00000
     13     -51.6310      1.00000
     14     -51.6308      1.00000
     15     -51.6282      1.00000
     16     -51.6282      1.00000
     17     -51.6281      1.00000
     18     -51.6278      1.00000
     19     -51.6278      1.00000
     20     -51.6274      1.00000
     21     -51.6268      1.00000
     22     -51.6268      1.00000
     23     -51.6267      1.00000
     24     -51.6267      1.00000
     25     -51.6017      1.00000
     26     -51.6017      1.00000
     27     -51.6017      1.00000
     28     -51.6017      1.00000
     29     -51.6002      1.00000
     30     -51.6002      1.00000
     31     -51.5651      1.00000
     32     -51.5650      1.00000
     33     -51.5650      1.00000
     34     -51.5647      1.00000
     35     -51.5642      1.00000
     36     -51.5642      1.00000
     37     -51.5619      1.00000
     38     -51.5619      1.00000
     39     -51.5491      1.00000
     40     -51.1948      1.00000
     41     -51.1948      1.00000
     42     -51.1948      1.00000
     43     -51.1580      1.00000
     44     -51.1580      1.00000
     45     -51.1580      1.00000
     46     -50.7477      1.00000
     47     -50.7477      1.00000
     48     -50.7477      1.00000
     49      -8.2971      1.00000
     50      -8.2781      1.00000
     51      -8.1759      1.00000
     52      -8.1759      1.00000
     53      -7.7718      1.00000
     54      -7.7718      1.00000
     55      -7.6659      1.00000
     56      -7.6082      1.00000
     57      -6.8249      1.00000
     58      -6.7819      1.00000
     59      -6.7778      1.00000
     60      -6.7778      1.00000
     61      -6.6316      1.00000
     62      -6.6316      1.00000
     63      -6.5736      1.00000
     64      -6.5736      1.00000
     65      -6.5620      1.00000
     66      -6.5620      1.00000
     67      -6.5048      1.00000
     68      -6.4602      1.00000
     69      -6.4602      1.00000
     70      -6.4599      1.00000
     71      -6.4163      1.00000
     72      -6.4163      1.00000
     73      -6.3751      1.00000
     74      -6.2795      1.00000
     75      -6.2795      1.00000
     76      -6.0690      1.00000
     77      -6.0234      1.00000
     78      -6.0234      1.00000
     79      -5.9336      1.00000
     80      -5.9333      1.00000
     81      -0.7370      1.00000
     82      -0.6054      1.00000
     83      -0.6054      1.00000
     84      -0.4971      1.00000
     85      -0.3755      1.00000
     86      -0.3755      1.00000
     87      -0.0261      1.00000
     88       0.2337      1.00000
     89       0.3834      1.00000
     90       0.3834      1.00000
     91       0.4948      1.00000
     92       0.4948      1.00000
     93       0.5199      1.00000
     94       0.5296      1.00000
     95       0.5408      1.00000
     96       0.5408      1.00000
     97       0.8449      1.00000
     98       0.9523      1.00000
     99       0.9523      1.00000
    100       1.0077      1.00000
    101       1.1023      1.00000
    102       1.1023      1.00000
    103       1.1082      1.00000
    104       1.1082      1.00000
    105       1.1786      1.00000
    106       1.1786      1.00000
    107       1.3867      1.00000
    108       1.4581      1.00000
    109       1.7734      1.00000
    110       1.7734      1.00000
    111       1.8034      1.00000
    112       1.8070      1.00000
    113       1.8183      1.00000
    114       1.8183      1.00000
    115       2.0051      1.00000
    116       2.0188      1.00000
    117       2.0188      1.00000
    118       2.0221      1.00000
    119       2.0221      1.00000
    120       2.0259      1.00000
    121       2.3104      1.00000
    122       2.3714      1.00000
    123       2.3714      1.00000
    124       2.3808      1.00000
    125       2.3808      1.00000
    126       2.4921      1.00000
    127       2.5100      1.00000
    128       2.5288      1.00000
    129       2.5288      1.00000
    130       2.5336      1.00000
    131       2.5336      1.00000
    132       2.6053      1.00000
    133       2.6053      1.00000
    134       2.6324      1.00000
    135       2.6443      1.00000
    136       2.6714      1.00000
    137       2.6714      1.00000
    138       2.8354      1.00000
    139       2.8354      1.00000
    140       2.8391      1.00000
    141       2.8530      1.00000
    142       2.8592      1.00000
    143       2.8592      1.00000
    144       3.0327      1.00000
    145       3.0671      1.00000
    146       3.0671      1.00000
    147       3.0685      1.00000
    148       3.0872      1.00000
    149       3.0872      1.00000
    150       3.1218      1.00000
    151       3.1891      1.00000
    152       3.1891      1.00000
    153       3.3773      1.00000
    154       3.3773      1.00000
    155       3.5032      1.00000
    156       3.6530      1.00000
    157       3.7247      1.00000
    158       3.7523      1.00000
    159       3.7523      1.00000
    160       3.8519      1.00000
    161       3.8519      1.00000
    162       4.0760      1.00000
    163       4.0760      1.00000
    164       4.3858      1.00000
    165       4.4155      1.00000
    166       4.5008      1.00000
    167       4.5827      1.00000
    168       4.5827      1.00000
    169       4.8473      1.00000
    170       4.8892      1.00000
    171       4.9313      1.00000
    172       4.9313      1.00000
    173       4.9973      1.00000
    174       4.9973      1.00000
    175       5.0386      1.00000
    176       5.0386      1.00000
    177       5.2139      1.00000
    178       5.2139      1.00000
    179       5.2191      1.00000
    180       5.2191      1.00000
    181       5.2300      1.00000
    182       5.2407      1.00000
    183       5.3068      1.00000
    184       5.3068      1.00000
    185       5.3512      1.00000
    186       5.3512      1.00000
    187       5.3968      1.00000
    188       5.4049      1.00000
    189       5.5422      1.00000
    190       5.5570      1.00000
    191       5.5570      1.00000
    192       5.5823      1.00000
    193       5.5823      1.00000
    194       5.6043      1.00000
    195       5.6190      1.00000
    196       5.6190      1.00000
    197       5.6481      1.00000
    198       5.6789      1.00000
    199       5.6933      1.00000
    200       5.6933      1.00000
    201       5.7385      1.00000
    202       5.7431      1.00000
    203       5.7924      1.00000
    204       5.7924      1.00000
    205       5.8343      1.00000
    206       5.8343      1.00000
    207       5.8545      1.00000
    208       5.8545      1.00000
    209       5.8567      1.00000
    210       5.9364      1.00000
    211       5.9364      1.00000
    212       5.9418      1.00000
    213       5.9459      1.00000
    214       5.9459      1.00000
    215       5.9894      1.00000
    216       6.0132      1.00000
    217       6.0417      1.00000
    218       6.0417      1.00000
    219       6.0489      1.00000
    220       6.0489      1.00000
    221       6.1044      1.00000
    222       6.2264      1.00000
    223       6.2264      1.00000
    224       6.2319      1.00000
    225       7.2045     -0.03015
    226       7.2045     -0.04912
    227       7.2220     -0.04530
    228       7.3584     -0.05578
    229       7.3584     -0.01703
    230       7.4237     -0.01939
    231       7.4252     -0.00664
    232       7.4455     -0.00451
    233       7.4455     -0.00223
    234       7.5410      0.00000
    235       7.5410      0.00000
    236       7.5847      0.00000
    237       7.6076      0.00000
    238       7.6076      0.00000
    239       7.6866      0.00000
    240       7.6866      0.00000
    241       7.6983      0.00000
    242       7.7469      0.00000
    243       7.7469      0.00000
    244       7.7603      0.00000
    245       7.8863      0.00000
    246       7.8863      0.00000
    247       7.9701      0.00000
    248       8.0441      0.00000
    249       8.1964      0.00000
    250       8.1964      0.00000
    251       8.2181      0.00000
    252       8.2617      0.00000
    253       8.2617      0.00000
    254       8.3357      0.00000
    255       8.3499      0.00000
    256       8.3499      0.00000
    257       9.2585      0.00000
    258       9.6424      0.00000
    259       9.6424      0.00000
    260       9.9781      0.00000
    261      10.0978      0.00000
    262      10.2126      0.00000
    263      10.2126      0.00000
    264      10.3097      0.00000
    265      10.3595      0.00000
    266      10.3595      0.00000
    267      10.5333      0.00000
    268      10.8764      0.00000
    269      10.8764      0.00000
    270      10.9562      0.00000
    271      10.9562      0.00000
    272      11.1863      0.00000
    273      11.3759      0.00000
    274      11.3759      0.00000
    275      11.6584      0.00000
    276      11.6584      0.00000
    277      11.7085      0.00000
    278      11.7599      0.00000
    279      11.8519      0.00000
    280      11.9964      0.00000
    281      12.1081      0.00000
    282      12.1081      0.00000
    283      12.1196      0.00000
    284      12.1196      0.00000
    285      12.3866      0.00000
    286      12.4362      0.00000
    287      12.6776      0.00000
    288      12.6776      0.00000
    289      12.8257      0.00000
    290      12.8257      0.00000
    291      13.3694      0.00000
    292      13.4226      0.00000
    293      13.4226      0.00000
    294      13.4315      0.00000
    295      13.4315      0.00000
    296      13.4690      0.00000
    297      13.5380      0.00000
    298      13.6064      0.00000
    299      13.6140      0.00000
    300      13.7274      0.00000
    301      13.7274      0.00000
    302      13.7341      0.00000
    303      13.7341      0.00000
    304      13.8792      0.00000
    305      13.8792      0.00000
    306      14.0204      0.00000
    307      14.1556      0.00000
    308      14.5789      0.00000
    309      14.5789      0.00000
    310      14.6344      0.00000
    311      14.6692      0.00000
    312      14.6692      0.00000
    313      14.6881      0.00000
    314      14.6881      0.00000
    315      14.7244      0.00000
    316      14.7244      0.00000
    317      14.8709      0.00000
    318      14.8731      0.00000
    319      14.9819      0.00000
    320      14.9819      0.00000
    321      15.0266      0.00000
    322      15.1403      0.00000
    323      15.2417      0.00000
    324      15.2417      0.00000
    325      15.3063      0.00000
    326      15.3104      0.00000
    327      15.3104      0.00000
    328      15.5330      0.00000
    329      15.6207      0.00000
    330      15.6522      0.00000
    331      15.6522      0.00000
    332      15.6827      0.00000
    333      15.6827      0.00000
    334      15.9789      0.00000
    335      15.9862      0.00000
    336      15.9862      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.503  14.495  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 14.495  24.709  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.732   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.732   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.732
 -0.001  -0.001   5.732   0.000   0.000  16.470   0.001   0.000
 -0.001  -0.001   0.000   5.732   0.000   0.001  16.470   0.000
 -0.001  -0.001   0.000   0.000   5.732   0.000   0.000  16.470
 pseudopotential strength for first ion, spin component:           2
  8.502  14.493  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 14.493  24.707  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.000  -0.001   5.731   0.000   0.000  16.467   0.000   0.000
 -0.000  -0.001   0.000   5.731   0.000   0.000  16.467   0.000
 -0.001  -0.001   0.000   0.000   5.731   0.000   0.000  16.467
 total augmentation occupancy for first ion, spin component:           1
  3.678  -1.022   0.014   0.014   0.009  -0.002  -0.002  -0.001
 -1.022   0.339  -0.004  -0.004   0.001   0.000   0.000   0.000
  0.014  -0.004   1.213  -0.027  -0.022  -0.086   0.002   0.002
  0.014  -0.004  -0.027   1.213  -0.022   0.002  -0.086   0.002
  0.009   0.001  -0.022  -0.022   1.222   0.002   0.002  -0.087
 -0.002   0.000  -0.086   0.002   0.002   0.007  -0.000  -0.000
 -0.002   0.000   0.002  -0.086   0.002  -0.000   0.007  -0.000
 -0.001   0.000   0.002   0.002  -0.087  -0.000  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.020  -0.008  -0.003  -0.003   0.001   0.000   0.000  -0.000
 -0.008   0.004  -0.001  -0.001   0.001   0.000   0.000  -0.000
 -0.003  -0.001   0.009   0.002  -0.004  -0.000  -0.000   0.000
 -0.003  -0.001   0.002   0.009  -0.004  -0.000  -0.000   0.000
  0.001   0.001  -0.004  -0.004   0.011   0.000   0.000  -0.001
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.388   0.359   0.000   0.747
    2        0.388   0.359   0.000   0.747
    3        0.387   0.360   0.000   0.747
    4        0.388   0.360   0.000   0.748
    5        0.388   0.360   0.000   0.748
    6        0.387   0.360   0.000   0.747
    7        0.382   0.315   0.000   0.697
    8        0.422   6.533   7.374  14.329
    9        0.420   6.521   7.389  14.330
   10        0.420   6.521   7.387  14.328
   11        0.416   6.517   7.424  14.356
   12        0.394   6.456   7.382  14.232
   13        0.420   6.521   7.387  14.328
   14        0.422   6.532   7.421  14.375
   15        0.419   6.521   7.480  14.420
   16        0.420   6.521   7.389  14.330
   17        0.421   6.532   7.443  14.397
   18        0.422   6.533   7.374  14.329
   19        0.392   6.460   7.377  14.230
   20        0.422   6.532   7.421  14.375
   21        0.421   6.532   7.443  14.397
   22        0.419   6.521   7.480  14.420
   23        0.391   6.465   7.458  14.314
   24        1.343   2.342   0.000   3.686
   25        1.328   2.385   0.000   3.713
   26        1.358   2.300   0.000   3.658
   27        1.328   2.379   0.000   3.706
   28        1.342   2.337   0.000   3.679
   29        1.328   2.384   0.000   3.712
   30        1.344   2.361   0.000   3.704
   31        1.358   2.300   0.000   3.658
   32        1.326   2.388   0.000   3.715
   33        1.326   2.389   0.000   3.715
   34        1.326   2.388   0.000   3.714
   35        1.328   2.387   0.000   3.715
   36        1.328   2.379   0.000   3.706
   37        1.343   2.342   0.000   3.686
   38        1.329   2.386   0.000   3.715
   39        1.326   2.388   0.000   3.714
   40        1.328   2.384   0.000   3.712
   41        1.327   2.388   0.000   3.715
   42        1.327   2.389   0.000   3.716
   43        1.342   2.337   0.000   3.679
   44        1.328   2.387   0.000   3.715
   45        1.326   2.388   0.000   3.715
   46        1.328   2.394   0.000   3.722
   47        1.327   2.389   0.000   3.716
   48        1.328   2.394   0.000   3.722
   49        1.327   2.388   0.000   3.715
   50        1.328   2.385   0.000   3.713
   51        1.326   2.389   0.000   3.715
   52        1.344   2.361   0.000   3.704
   53        1.329   2.386   0.000   3.715
   54        1.328   2.394   0.000   3.722
   55        1.328   2.394   0.000   3.722
--------------------------------------------------
tot         51.982 182.671 118.629 353.282
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.002   0.003   0.000   0.005
    2        0.002   0.003   0.000   0.005
    3        0.001   0.003   0.000   0.004
    4        0.002   0.004   0.000   0.006
    5        0.002   0.004   0.000   0.006
    6        0.001   0.003   0.000   0.004
    7        0.019   0.027   0.000   0.046
    8       -0.000   0.000   0.017   0.017
    9       -0.000   0.000   0.035   0.035
   10       -0.000   0.000   0.050   0.050
   11        0.001   0.001   0.258   0.260
   12        0.004   0.005   0.555   0.563
   13       -0.000   0.000   0.050   0.050
   14       -0.000  -0.000   0.021   0.020
   15       -0.000   0.000   0.067   0.067
   16       -0.000   0.000   0.035   0.035
   17       -0.000  -0.000   0.040   0.039
   18       -0.000   0.000   0.017   0.017
   19        0.004   0.007   0.551   0.562
   20       -0.000  -0.000   0.021   0.020
   21       -0.000  -0.000   0.040   0.039
   22       -0.000   0.000   0.067   0.067
   23        0.004   0.008   0.644   0.656
   24        0.006   0.007   0.000   0.014
   25        0.003  -0.002   0.000   0.000
   26        0.000  -0.005   0.000  -0.004
   27        0.003  -0.006   0.000  -0.003
   28        0.005   0.004   0.000   0.009
   29        0.003  -0.002   0.000   0.001
   30        0.007   0.023   0.000   0.029
   31        0.000  -0.005   0.000  -0.004
   32        0.003  -0.005   0.000  -0.003
   33        0.002  -0.006   0.000  -0.004
   34        0.002  -0.005   0.000  -0.003
   35        0.001  -0.000   0.000   0.001
   36        0.003  -0.006   0.000  -0.003
   37        0.006   0.007   0.000   0.014
   38        0.001  -0.001   0.000  -0.000
   39        0.002  -0.005   0.000  -0.003
   40        0.003  -0.002   0.000   0.001
   41        0.000  -0.000   0.000   0.000
   42        0.003  -0.006   0.000  -0.003
   43        0.005   0.004   0.000   0.009
   44        0.001  -0.000   0.000   0.001
   45        0.003  -0.005   0.000  -0.003
   46        0.004  -0.002   0.000   0.001
   47        0.003  -0.006   0.000  -0.003
   48        0.003  -0.003   0.000   0.000
   49        0.000  -0.000   0.000   0.000
   50        0.003  -0.002   0.000   0.000
   51        0.002  -0.006   0.000  -0.004
   52        0.007   0.023   0.000   0.029
   53        0.001  -0.001   0.000  -0.000
   54        0.003  -0.003   0.000   0.000
   55        0.004  -0.002   0.000   0.001
--------------------------------------------------
tot          0.129   0.047   2.467   2.643
 
    CHARGE:  cpu time    0.5066: real time    0.5096
    FORLOC:  cpu time    0.0126: real time    0.0126
    FORNL :  cpu time    2.0879: real time    2.1020
    STRESS:  cpu time    6.1641: real time    6.2033
    FORCOR:  cpu time    0.0870: real time    0.0875
    FORHAR:  cpu time    0.0211: real time    0.0212
    MIXING:  cpu time    0.0035: real time    0.0035
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1269.90712  1269.90712  1269.90712
  Ewald   -9887.66112 -9887.66112 -9887.66112   314.82368  -314.82368   314.82368
  Hartree  7590.03938  7590.03938  7590.03938   204.89153  -204.89153   204.89153
  E(xc)   -2320.53365 -2320.53365 -2320.53365     0.18669    -0.18669     0.18669
  Local   -5082.34159 -5082.34159 -5082.34159  -513.43202   513.43202  -513.43202
  n-local  1920.90965  1925.85116  1930.67394     0.80304    -0.29132     0.47159
  augment  1768.74300  1768.74300  1768.74300    -1.72406     1.72406    -1.72406
  Kinetic  4724.08198  4739.91182  4744.60457    -6.66006     8.06311    -7.48535
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.16418     0.16418     0.16418    -2.13504     2.13504    -2.13504
  in kB       0.29706     0.29706     0.29706    -3.86307     3.86307    -3.86307
  external pressure =        0.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      885.49
      direct lattice vectors                 reciprocal lattice vectors
     9.602725095  0.000000000  0.000000000     0.104137106  0.000000000  0.000000000
     0.000000000  9.602725095  0.000000000     0.000000000  0.104137106  0.000000000
     0.000000000  0.000000000  9.602725095     0.000000000  0.000000000  0.104137106

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.217E+01 -.142E+01 -.142E+01   0.238E+01 0.159E+01 0.159E+01   -.209E+00 -.178E+00 -.178E+00   -.107E-03 -.222E-04 -.222E-04
   0.217E+01 0.142E+01 0.142E+01   -.238E+01 -.159E+01 -.159E+01   0.209E+00 0.178E+00 0.178E+00   0.107E-03 0.222E-04 0.222E-04
   0.142E+01 -.142E+01 0.217E+01   -.159E+01 0.159E+01 -.238E+01   0.178E+00 -.178E+00 0.209E+00   0.222E-04 -.222E-04 0.107E-03
   0.142E+01 0.217E+01 -.142E+01   -.159E+01 -.238E+01 0.159E+01   0.178E+00 0.209E+00 -.178E+00   0.222E-04 0.107E-03 -.222E-04
   -.142E+01 -.217E+01 0.142E+01   0.159E+01 0.238E+01 -.159E+01   -.178E+00 -.209E+00 0.178E+00   -.222E-04 -.107E-03 0.222E-04
   -.142E+01 0.142E+01 -.217E+01   0.159E+01 -.159E+01 0.238E+01   -.178E+00 0.178E+00 -.209E+00   -.222E-04 0.222E-04 -.107E-03
   -.174E-12 0.773E-12 -.105E-11   0.500E-14 0.333E-14 -.178E-14   -.202E-26 -.281E-26 0.754E-27   0.665E-14 -.190E-12 -.225E-12
   0.843E-07 0.249E+02 -.249E+02   0.187E-12 -.236E+02 0.236E+02   -.556E-19 -.130E+01 0.130E+01   0.659E-12 -.322E-03 0.322E-03
   -.369E+02 -.163E+02 0.369E+02   0.370E+02 0.137E+02 -.370E+02   -.135E+00 0.261E+01 0.135E+00   -.401E-03 0.704E-03 0.401E-03
   0.369E+02 -.369E+02 0.163E+02   -.370E+02 0.370E+02 -.137E+02   0.135E+00 -.135E+00 -.261E+01   0.401E-03 -.401E-03 -.704E-03
   -.939E-11 0.410E-10 0.575E-11   -.103E-12 -.147E-12 -.153E-12   -.991E-26 -.196E-25 0.535E-26   0.167E-11 -.125E-11 0.208E-11
   0.316E-11 -.547E-12 0.196E-10   -.280E-13 -.109E-12 -.107E-13   0.160E-25 0.907E-26 0.205E-25   -.116E-11 0.687E-12 0.168E-11
   -.369E+02 0.369E+02 -.163E+02   0.370E+02 -.370E+02 0.137E+02   -.135E+00 0.135E+00 0.261E+01   -.401E-03 0.401E-03 0.704E-03
   -.249E+02 0.547E-07 -.249E+02   0.236E+02 -.299E-12 0.236E+02   0.130E+01 0.136E-18 0.130E+01   0.322E-03 -.474E-12 0.322E-03
   0.163E+02 0.369E+02 0.369E+02   -.137E+02 -.370E+02 -.370E+02   -.261E+01 0.135E+00 0.135E+00   -.704E-03 0.401E-03 0.401E-03
   0.369E+02 0.163E+02 -.369E+02   -.370E+02 -.137E+02 0.370E+02   0.135E+00 -.261E+01 -.135E+00   0.401E-03 -.704E-03 -.401E-03
   -.249E+02 -.249E+02 0.138E-04   0.236E+02 0.236E+02 -.711E-14   0.130E+01 0.130E+01 0.271E-18   0.322E-03 0.322E-03 -.527E-12
   -.843E-07 -.249E+02 0.249E+02   -.235E-12 0.236E+02 -.236E+02   -.260E-19 0.130E+01 -.130E+01   -.133E-11 0.322E-03 -.322E-03
   0.299E-11 0.347E-11 0.176E-10   -.755E-13 0.311E-14 -.172E-12   -.116E-25 -.190E-25 -.188E-25   -.103E-11 0.163E-11 -.863E-12
   0.249E+02 -.547E-07 0.249E+02   -.236E+02 0.119E-12 -.236E+02   -.130E+01 -.480E-19 -.130E+01   -.322E-03 -.607E-12 -.322E-03
   0.249E+02 0.249E+02 -.138E-04   -.236E+02 -.236E+02 -.163E-12   -.130E+01 -.130E+01 -.208E-18   -.322E-03 -.322E-03 -.326E-11
   -.163E+02 -.369E+02 -.369E+02   0.137E+02 0.370E+02 0.370E+02   0.261E+01 -.135E+00 -.135E+00   0.704E-03 -.401E-03 -.401E-03
   0.777E-11 0.307E-10 0.352E-10   0.114E-12 0.941E-13 0.142E-12   -.833E-26 -.774E-26 -.942E-26   -.315E-12 -.147E-11 -.136E-11
   -.211E+03 -.158E+03 0.211E+03   0.213E+03 0.159E+03 -.213E+03   -.207E+01 -.697E+00 0.207E+01   0.170E-04 0.864E-04 -.170E-04
   0.194E+03 -.194E+03 0.199E+03   -.194E+03 0.194E+03 -.199E+03   0.403E-01 -.403E-01 -.173E+00   0.239E-04 -.239E-04 0.585E-03
   0.219E+03 -.219E+03 -.219E+03   -.223E+03 0.223E+03 0.223E+03   0.330E+01 -.330E+01 -.330E+01   -.154E-03 0.154E-03 0.154E-03
   -.199E+03 -.194E+03 -.194E+03   0.199E+03 0.194E+03 0.194E+03   0.173E+00 -.403E-01 -.403E-01   -.585E-03 -.239E-04 -.239E-04
   -.211E+03 0.211E+03 -.158E+03   0.213E+03 -.213E+03 0.159E+03   -.207E+01 0.207E+01 -.697E+00   0.170E-04 -.170E-04 0.864E-04
   0.194E+03 0.199E+03 -.194E+03   -.194E+03 -.199E+03 0.194E+03   0.403E-01 -.173E+00 -.403E-01   0.239E-04 0.585E-03 -.239E-04
   0.158E+03 0.211E+03 0.211E+03   -.159E+03 -.213E+03 -.213E+03   0.697E+00 0.207E+01 0.207E+01   -.864E-04 -.170E-04 -.170E-04
   -.219E+03 0.219E+03 0.219E+03   0.223E+03 -.223E+03 -.223E+03   -.330E+01 0.330E+01 0.330E+01   0.154E-03 -.154E-03 -.154E-03
   -.183E+03 -.179E+03 0.193E+03   0.183E+03 0.178E+03 -.193E+03   -.495E-01 0.296E+00 -.320E+00   0.681E-04 0.281E-04 0.138E-03
   -.179E+03 -.193E+03 -.183E+03   0.178E+03 0.193E+03 0.183E+03   0.296E+00 0.320E+00 -.495E-01   0.281E-04 -.138E-03 0.681E-04
   -.183E+03 0.193E+03 -.179E+03   0.183E+03 -.193E+03 0.178E+03   -.495E-01 -.320E+00 0.296E+00   0.681E-04 0.138E-03 0.281E-04
   -.185E+03 0.189E+03 0.185E+03   0.186E+03 -.188E+03 -.186E+03   -.211E+00 -.703E+00 0.211E+00   0.185E-03 0.361E-03 -.185E-03
   0.199E+03 0.194E+03 0.194E+03   -.199E+03 -.194E+03 -.194E+03   -.173E+00 0.403E-01 0.403E-01   0.585E-03 0.239E-04 0.239E-04
   0.211E+03 0.158E+03 -.211E+03   -.213E+03 -.159E+03 0.213E+03   0.207E+01 0.697E+00 -.207E+01   -.170E-04 -.864E-04 0.170E-04
   0.189E+03 -.185E+03 -.185E+03   -.188E+03 0.186E+03 0.186E+03   -.703E+00 -.211E+00 -.211E+00   0.361E-03 0.185E-03 0.185E-03
   0.183E+03 -.193E+03 0.179E+03   -.183E+03 0.193E+03 -.178E+03   0.495E-01 0.320E+00 -.296E+00   -.681E-04 -.138E-03 -.281E-04
   -.194E+03 -.199E+03 0.194E+03   0.194E+03 0.199E+03 -.194E+03   -.403E-01 0.173E+00 0.403E-01   -.239E-04 -.585E-03 0.239E-04
   -.185E+03 0.185E+03 0.189E+03   0.186E+03 -.186E+03 -.188E+03   -.211E+00 0.211E+00 -.703E+00   0.185E-03 -.185E-03 0.361E-03
   0.179E+03 0.183E+03 0.193E+03   -.178E+03 -.183E+03 -.193E+03   -.296E+00 0.495E-01 -.320E+00   -.281E-04 -.681E-04 0.138E-03
   0.211E+03 -.211E+03 0.158E+03   -.213E+03 0.213E+03 -.159E+03   0.207E+01 -.207E+01 0.697E+00   -.170E-04 0.170E-04 -.864E-04
   0.185E+03 -.189E+03 -.185E+03   -.186E+03 0.188E+03 0.186E+03   0.211E+00 0.703E+00 -.211E+00   -.185E-03 -.361E-03 0.185E-03
   0.183E+03 0.179E+03 -.193E+03   -.183E+03 -.178E+03 0.193E+03   0.495E-01 -.296E+00 0.320E+00   -.681E-04 -.281E-04 -.138E-03
   -.193E+03 0.183E+03 -.179E+03   0.193E+03 -.183E+03 0.178E+03   0.320E+00 0.495E-01 0.296E+00   -.138E-03 -.681E-04 0.281E-04
   -.179E+03 -.183E+03 -.193E+03   0.178E+03 0.183E+03 0.193E+03   0.296E+00 -.495E-01 0.320E+00   0.281E-04 0.681E-04 -.138E-03
   -.193E+03 -.179E+03 0.183E+03   0.193E+03 0.178E+03 -.183E+03   0.320E+00 0.296E+00 0.495E-01   -.138E-03 0.281E-04 -.681E-04
   0.185E+03 -.185E+03 -.189E+03   -.186E+03 0.186E+03 0.188E+03   0.211E+00 -.211E+00 0.703E+00   -.185E-03 0.185E-03 -.361E-03
   -.194E+03 0.194E+03 -.199E+03   0.194E+03 -.194E+03 0.199E+03   -.403E-01 0.403E-01 0.173E+00   -.239E-04 0.239E-04 -.585E-03
   0.179E+03 0.193E+03 0.183E+03   -.178E+03 -.193E+03 -.183E+03   -.296E+00 -.320E+00 0.495E-01   -.281E-04 0.138E-03 -.681E-04
   -.158E+03 -.211E+03 -.211E+03   0.159E+03 0.213E+03 0.213E+03   -.697E+00 -.207E+01 -.207E+01   0.864E-04 0.170E-04 0.170E-04
   -.189E+03 0.185E+03 0.185E+03   0.188E+03 -.186E+03 -.186E+03   0.703E+00 0.211E+00 0.211E+00   -.361E-03 -.185E-03 -.185E-03
   0.193E+03 0.179E+03 -.183E+03   -.193E+03 -.178E+03 0.183E+03   -.320E+00 -.296E+00 -.495E-01   0.138E-03 -.281E-04 0.681E-04
   0.193E+03 -.183E+03 0.179E+03   -.193E+03 0.183E+03 -.178E+03   -.320E+00 -.495E-01 -.296E+00   0.138E-03 0.681E-04 -.281E-04
 -----------------------------------------------------------------------------------------------
   0.319E-10 0.257E-09 0.477E-09   -.824E-12 -.369E-12 0.000E+00   0.777E-15 0.562E-15 0.167E-15   0.144E-11 -.648E-11 -.156E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02093      0.01072      0.01072        -0.001388     -0.003864     -0.003864
      2.37975      7.19132      7.19132         0.001388      0.003864      0.003864
      4.79064      0.01072      4.78043         0.003864     -0.003864      0.001388
      4.79064      4.78043      0.01072         0.003864      0.001388     -0.003864
      7.21277      2.42162      7.19132        -0.003864     -0.001388      0.003864
      7.21277      7.19132      2.42162        -0.003864      0.003864     -0.001388
      1.20034      3.60102      3.60102         0.000000     -0.000000     -0.000000
      1.20034      1.18941      6.01263         0.000000      0.004209     -0.004209
      8.37872      8.38584      6.02537        -0.000097      0.012143      0.000097
      3.62469      1.17667      8.41893         0.000097     -0.000097     -0.012143
      6.00170      8.40238      8.40238         0.000000     -0.000000     -0.000000
      1.20034      3.60102      8.40238         0.000000     -0.000000     -0.000000
      8.37872      6.02537      8.38584        -0.000097      0.000097      0.012143
      3.61195      3.60102      6.01263        -0.004209     -0.000000     -0.004209
      6.01825      6.02537      6.02537        -0.012143      0.000097      0.000097
      3.62469      8.41893      1.17667         0.000097     -0.012143     -0.000097
      3.61195      6.01263      3.60102        -0.004209     -0.004209     -0.000000
      1.20034      6.01263      1.18941         0.000000     -0.004209      0.004209
      1.20034      8.40238      3.60102         0.000000     -0.000000     -0.000000
      8.39145      3.60102      1.18941         0.004209     -0.000000      0.004209
      8.39145      1.18941      3.60102         0.004209      0.004209     -0.000000
      5.98516      1.17667      1.17667         0.012143     -0.000097     -0.000097
      6.00170      3.60102      3.60102         0.000000     -0.000000     -0.000000
      1.03275      1.17923      3.76862         0.001378      0.008146     -0.001378
      6.12431      8.27977      6.13686        -0.001985      0.001985      0.004695
      3.75862      1.04274      1.04274         0.000368     -0.000368     -0.000368
      8.26723      8.27977      8.27977        -0.004695      0.001985      0.001985
      1.03275      3.76862      1.17923         0.001378     -0.001378      0.008146
      6.12431      6.13686      8.27977        -0.001985      0.004695      0.001985
      3.62213      3.76862      3.76862        -0.008146     -0.001378     -0.001378
      8.24479      6.15930      6.15930        -0.000368      0.000368      0.000368
      1.05624      5.86315      8.52165        -0.005395      0.001910      0.000608
      3.46247      8.28312      3.45692         0.001910     -0.000608     -0.005395
      1.05624      8.52165      5.86315        -0.005395      0.000608      0.001910
      3.47218      6.12588      1.32918        -0.003100     -0.011840      0.003100
      3.73618      8.52500      8.52500         0.004695     -0.001985     -0.001985
      1.36794      6.02281      3.43343        -0.001378     -0.008146      0.001378
      3.72520      5.87286      5.87286        -0.011840     -0.003100     -0.003100
      1.34444      8.28312      1.33889         0.005395     -0.000608     -0.001910
      5.87909      1.06519      8.52500         0.001985     -0.004695     -0.001985
      3.47218      1.32918      6.12588        -0.003100      0.003100     -0.011840
      8.54094      3.74512      8.52165        -0.001910      0.005395      0.000608
      1.36794      3.43343      6.02281        -0.001378      0.001378     -0.008146
      8.53122      1.07616      5.87286         0.003100      0.011840     -0.003100
      1.34444      1.33889      8.28312         0.005395     -0.001910     -0.000608
      5.88244      3.74512      5.86315        -0.000608      0.005395      0.001910
      3.46247      3.45692      8.28312         0.001910     -0.005395     -0.000608
      5.88244      5.86315      3.74512        -0.000608      0.001910      0.005395
      8.53122      5.87286      1.07616         0.003100     -0.003100      0.011840
      5.87909      8.52500      1.06519         0.001985     -0.001985     -0.004695
      8.54094      8.52165      3.74512        -0.001910      0.000608      0.005395
      8.38128      3.43343      3.43343         0.008146      0.001378      0.001378
      8.27820      1.32918      1.32918         0.011840      0.003100      0.003100
      6.12097      1.33889      3.45692         0.000608     -0.001910     -0.005395
      6.12097      3.45692      1.33889         0.000608     -0.005395     -0.001910
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.99214031 eV

  energy  without entropy=     -299.99214031  energy(sigma->0) =     -299.99214031
 
 d Force = 0.6757104E-03[ 0.287E-03, 0.106E-02]  d Energy =-0.1840985E-03 0.860E-03
 d Force = 0.2975878E+01[ 0.297E+01, 0.299E+01]  d Ewald  = 0.2975880E+01-0.218E-05


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


    POTLOK:  cpu time    0.1023: real time    0.1029


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


 Conjugate gradient step on ions:
 trial-energy change:    0.000184  1 .order   -0.000676   -0.001064   -0.000287
  (g-gl).g = 0.646E-03      g.g   = 0.608E-03  gl.gl    = 0.183E-02
 g(Force)  = 0.608E-03   g(Stress)= 0.000E+00 ortho     =-0.407E-06
 gamma     =   0.35307
 trial     =   1.75148
 opt step  =   2.39939  (harmonic =   2.39939) maximal distance =0.00244630
 next E    =  -299.993053   (d E  =  -0.00073)


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


    WAVPRE:  cpu time    0.0201: real time    0.0220
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.9023: real time    0.9080
     LOOP+:  cpu time  123.4949: real time  124.3337


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


    POTLOK:  cpu time    0.0995: real time    0.1062
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time   11.8711: real time   11.9477
 BZINTS: Fermi energy:  6.934226;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329918
       DOS:  cpu time    0.0055: real time    0.0055
    CHARGE:  cpu time    0.5122: real time    0.5155
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   12.5038: real time   12.5905

 eigenvalue-minimisations  :  7680
 total energy-change (2. order) : 0.8538643E-03  (-0.2572616E-02)
 number of electron     452.9999804 magnetization       3.0423949
 augmentation part      132.0065003 magnetization       2.0183491

 Broyden mixing:
  rms(total) = 0.87409E-02    rms(broyden)= 0.86935E-02
  rms(prec ) = 0.91947E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29663.91546126
  -Hartree energ DENC   =    -22769.04297794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59652435
  PAW double counting   =     63244.00892799   -66088.28781721
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.35646958
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99129160 eV

  energy without entropy =     -299.99129160  energy(sigma->0) =     -299.99129160


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0905: real time    0.0969
    SETDIJ:  cpu time    0.0131: real time    0.0132
     EDDAV:  cpu time    9.2963: real time    9.3573
 BZINTS: Fermi energy:  6.933589;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329621
       DOS:  cpu time    0.0048: real time    0.0049
    CHARGE:  cpu time    0.5132: real time    0.5165
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    9.9202: real time    9.9911

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) :-0.6022511E-03  (-0.8539177E-03)
 number of electron     452.9999804 magnetization       3.0435914
 augmentation part      132.0126076 magnetization       2.0176899

 Broyden mixing:
  rms(total) = 0.57899E-02    rms(broyden)= 0.57861E-02
  rms(prec ) = 0.72888E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6395
  0.6395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29663.91546126
  -Hartree energ DENC   =    -22768.87974142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59348304
  PAW double counting   =     63243.26878558   -66087.52026357
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.54467828
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99189385 eV

  energy without entropy =     -299.99189385  energy(sigma->0) =     -299.99189385


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0906: real time    0.0971
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.2438: real time   10.3099
 BZINTS: Fermi energy:  6.934690;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.330362
       DOS:  cpu time    0.0043: real time    0.0043
    CHARGE:  cpu time    0.5136: real time    0.5169
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   10.8677: real time   10.9438

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) :-0.6477287E-03  (-0.7232295E-04)
 number of electron     452.9999804 magnetization       3.0434635
 augmentation part      132.0052130 magnetization       2.0228163

 Broyden mixing:
  rms(total) = 0.12342E-01    rms(broyden)= 0.12337E-01
  rms(prec ) = 0.17738E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4574
  0.7438  0.1710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29663.91546126
  -Hartree energ DENC   =    -22769.08282945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60042698
  PAW double counting   =     63243.49633662   -66087.78789549
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.30910103
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99254158 eV

  energy without entropy =     -299.99254158  energy(sigma->0) =     -299.99254158


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.0971
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.4262: real time   10.4926
 BZINTS: Fermi energy:  6.934277;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329736
       DOS:  cpu time    0.0047: real time    0.0048
    CHARGE:  cpu time    0.5400: real time    0.5433
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   11.0785: real time   11.1537

 eigenvalue-minimisations  :  6576
 total energy-change (2. order) : 0.5732307E-03  (-0.3423923E-04)
 number of electron     452.9999804 magnetization       3.0441015
 augmentation part      132.0053631 magnetization       2.0191432

 Broyden mixing:
  rms(total) = 0.29339E-02    rms(broyden)= 0.29236E-02
  rms(prec ) = 0.32831E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5905
  0.8117  0.8117  0.1481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29663.91546126
  -Hartree energ DENC   =    -22769.06724088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60020782
  PAW double counting   =     63243.49595506   -66087.78651373
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.32489742
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99196835 eV

  energy without entropy =     -299.99196835  energy(sigma->0) =     -299.99196835


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1065: real time    0.1097
    SETDIJ:  cpu time    0.0135: real time    0.0136
     EDDAV:  cpu time    8.2966: real time    8.3499
 BZINTS: Fermi energy:  6.933687;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329762
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5116: real time    0.5148
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    8.9355: real time    8.9953

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) :-0.5111247E-04  (-0.1876141E-05)
 number of electron     452.9999804 magnetization       3.0453171
 augmentation part      132.0134757 magnetization       2.0203376

 Broyden mixing:
  rms(total) = 0.27476E-02    rms(broyden)= 0.27470E-02
  rms(prec ) = 0.33503E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7260
  1.2169  1.2169  0.1495  0.3208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29663.91546126
  -Hartree energ DENC   =    -22768.86009124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59466064
  PAW double counting   =     63243.27927840   -66087.53217977
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.56420829
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99201946 eV

  energy without entropy =     -299.99201946  energy(sigma->0) =     -299.99201946


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.0981
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    7.9350: real time    7.9850
 BZINTS: Fermi energy:  6.933896;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329547
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5133: real time    0.5167
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    8.5625: real time    8.6200

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) : 0.2010618E-03  (-0.1925583E-05)
 number of electron     452.9999804 magnetization       3.0459844
 augmentation part      132.0095877 magnetization       2.0207185

 Broyden mixing:
  rms(total) = 0.20282E-02    rms(broyden)= 0.20273E-02
  rms(prec ) = 0.27163E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7332
  1.4080  1.4080  0.4488  0.1487  0.2526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29663.91546126
  -Hartree energ DENC   =    -22768.97396831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59849369
  PAW double counting   =     63243.56606675   -66087.83804336
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.43488797
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99181840 eV

  energy without entropy =     -299.99181840  energy(sigma->0) =     -299.99181840


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.0970
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    6.3362: real time    6.3759
 BZINTS: Fermi energy:  6.934216;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329726
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5118: real time    0.5155
    MIXING:  cpu time    0.0027: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    6.9623: real time    7.0090

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.1442691E-03  (-0.1400085E-05)
 number of electron     452.9999804 magnetization       3.0470544
 augmentation part      132.0071936 magnetization       2.0217963

 Broyden mixing:
  rms(total) = 0.11528E-02    rms(broyden)= 0.11517E-02
  rms(prec ) = 0.15387E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8058
  2.2511  1.0839  0.8269  0.3199  0.1488  0.2045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29663.91546126
  -Hartree energ DENC   =    -22769.03885716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60057678
  PAW double counting   =     63243.77257900   -66088.05605468
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.36072742
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99196267 eV

  energy without entropy =     -299.99196267  energy(sigma->0) =     -299.99196267


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0928: real time    0.0961
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    5.9711: real time    6.0080
 BZINTS: Fermi energy:  6.934077;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329556
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    0.5155: real time    0.5185
    MIXING:  cpu time    0.0029: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    6.6002: real time    6.6436

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.9918807E-04  (-0.4701975E-06)
 number of electron     452.9999804 magnetization       3.0472096
 augmentation part      132.0081245 magnetization       2.0218028

 Broyden mixing:
  rms(total) = 0.71064E-03    rms(broyden)= 0.71012E-03
  rms(prec ) = 0.10085E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7439
  2.3258  1.0316  0.8468  0.3544  0.3055  0.1488  0.1948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29663.91546126
  -Hartree energ DENC   =    -22769.01379933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60011750
  PAW double counting   =     63243.93513565   -66088.21408625
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.38975184
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99186348 eV

  energy without entropy =     -299.99186348  energy(sigma->0) =     -299.99186348


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.0964
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    5.4884: real time    5.5235
 BZINTS: Fermi energy:  6.934083;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329639
       DOS:  cpu time    0.0050: real time    0.0050
    CHARGE:  cpu time    0.5144: real time    0.5183
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    6.1174: real time    6.1595

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2350659E-04  (-0.2082768E-06)
 number of electron     452.9999804 magnetization       3.0475598
 augmentation part      132.0083155 magnetization       2.0221746

 Broyden mixing:
  rms(total) = 0.33159E-03    rms(broyden)= 0.33114E-03
  rms(prec ) = 0.40569E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7395
  2.4377  0.9158  0.9158  0.8032  0.3230  0.1488  0.2048  0.1667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29663.91546126
  -Hartree energ DENC   =    -22769.00967562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60002293
  PAW double counting   =     63243.94250327   -66088.22073344
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.39452492
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99188699 eV

  energy without entropy =     -299.99188699  energy(sigma->0) =     -299.99188699


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1008
    SETDIJ:  cpu time    0.0133: real time    0.0133
     EDDAV:  cpu time    5.4396: real time    5.4848
 BZINTS: Fermi energy:  6.934074;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329614
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5146: real time    0.5181
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    6.0743: real time    6.1249

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1203450E-04  (-0.3831877E-07)
 number of electron     452.9999804 magnetization       3.0480537
 augmentation part      132.0083194 magnetization       2.0225740

 Broyden mixing:
  rms(total) = 0.21446E-03    rms(broyden)= 0.21443E-03
  rms(prec ) = 0.24962E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8618
  2.6082  1.3791  1.3791  0.9116  0.6333  0.3217  0.1487  0.2054  0.1689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29663.91546126
  -Hartree energ DENC   =    -22769.00863897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60002459
  PAW double counting   =     63243.95129396   -66088.22971736
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.39535797
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99187495 eV

  energy without entropy =     -299.99187495  energy(sigma->0) =     -299.99187495


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.0965
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time    5.4176: real time    5.4526
 BZINTS: Fermi energy:  6.934066;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329607
       DOS:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    5.5271: real time    5.5670

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.6989379E-05  (-0.9871503E-08)
 number of electron     452.9999804 magnetization       3.0480537
 augmentation part      132.0083194 magnetization       2.0225740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29663.91546126
  -Hartree energ DENC   =    -22769.00690055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59997217
  PAW double counting   =     63243.97294677   -66088.25101806
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.39738909
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99186796 eV

  energy without entropy =     -299.99186796  energy(sigma->0) =     -299.99186796


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406  0.9804  0.9698
  (the norm of the test charge is              1.0000)
       1 -74.4635       2 -74.4635       3 -74.4635       4 -74.4635       5 -74.4635
       6 -74.4635       7 -74.1159       8 -66.6277       9 -66.6040      10 -66.6040
      11 -66.6918      12 -66.3709      13 -66.6040      14 -66.6277      15 -66.6040
      16 -66.6040      17 -66.6277      18 -66.6277      19 -66.3709      20 -66.6277
      21 -66.6277      22 -66.6040      23 -66.3709      24 -85.2201      25 -85.6398
      26 -85.1275      27 -85.6398      28 -85.2201      29 -85.6398      30 -85.2201
      31 -85.1275      32 -85.4822      33 -85.4822      34 -85.4822      35 -85.5158
      36 -85.6398      37 -85.2201      38 -85.5158      39 -85.4822      40 -85.6398
      41 -85.5158      42 -85.4822      43 -85.2201      44 -85.5158      45 -85.4822
      46 -85.4822      47 -85.4822      48 -85.4822      49 -85.5158      50 -85.6398
      51 -85.4822      52 -85.2201      53 -85.5158      54 -85.4822      55 -85.4822
 
 
 
 E-fermi :   6.9341     XC(G=0): -10.6593     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.8879      1.00000
      2     -51.8879      1.00000
      3     -51.8340      1.00000
      4     -51.7810      1.00000
      5     -51.7810      1.00000
      6     -51.7810      1.00000
      7     -51.7772      1.00000
      8     -51.7772      1.00000
      9     -51.7772      1.00000
     10     -51.6850      1.00000
     11     -51.6840      1.00000
     12     -51.6840      1.00000
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    289      12.8296      0.00000
    290      12.8745      0.00000
    291      12.8992      0.00000
    292      13.0358      0.00000
    293      13.0665      0.00000
    294      13.1852      0.00000
    295      13.1875      0.00000
    296      13.2564      0.00000
    297      13.3144      0.00000
    298      13.3298      0.00000
    299      13.3403      0.00000
    300      13.4199      0.00000
    301      13.4652      0.00000
    302      13.5497      0.00000
    303      13.6050      0.00000
    304      13.6672      0.00000
    305      13.6755      0.00000
    306      13.7994      0.00000
    307      13.8147      0.00000
    308      13.9188      0.00000
    309      13.9349      0.00000
    310      13.9520      0.00000
    311      14.0237      0.00000
    312      14.0386      0.00000
    313      14.1153      0.00000
    314      14.2299      0.00000
    315      14.2726      0.00000
    316      14.3293      0.00000
    317      14.3841      0.00000
    318      14.3961      0.00000
    319      14.5131      0.00000
    320      14.5548      0.00000
    321      14.7747      0.00000
    322      14.8059      0.00000
    323      14.9014      0.00000
    324      14.9308      0.00000
    325      14.9512      0.00000
    326      14.9767      0.00000
    327      15.0955      0.00000
    328      15.1095      0.00000
    329      15.1394      0.00000
    330      15.2437      0.00000
    331      15.2647      0.00000
    332      15.3052      0.00000
    333      15.3456      0.00000
    334      15.4636      0.00000
    335      15.4703      0.00000
    336      15.4731      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.8879      1.00000
      2     -51.8879      1.00000
      3     -51.8340      1.00000
      4     -51.7810      1.00000
      5     -51.7810      1.00000
      6     -51.7810      1.00000
      7     -51.7772      1.00000
      8     -51.7772      1.00000
      9     -51.7772      1.00000
     10     -51.6849      1.00000
     11     -51.6840      1.00000
     12     -51.6840      1.00000
     13     -51.6820      1.00000
     14     -51.6819      1.00000
     15     -51.6808      1.00000
     16     -51.6765      1.00000
     17     -51.6765      1.00000
     18     -51.6763      1.00000
     19     -51.6762      1.00000
     20     -51.6749      1.00000
     21     -51.6747      1.00000
     22     -51.6747      1.00000
     23     -51.6746      1.00000
     24     -51.6740      1.00000
     25     -51.6737      1.00000
     26     -51.6730      1.00000
     27     -51.6727      1.00000
     28     -51.6725      1.00000
     29     -51.6723      1.00000
     30     -51.6701      1.00000
     31     -51.6701      1.00000
     32     -51.6700      1.00000
     33     -51.6700      1.00000
     34     -51.6609      1.00000
     35     -51.6608      1.00000
     36     -51.6607      1.00000
     37     -51.6604      1.00000
     38     -51.6604      1.00000
     39     -51.6603      1.00000
     40     -51.6334      1.00000
     41     -51.6333      1.00000
     42     -51.6327      1.00000
     43     -51.6327      1.00000
     44     -51.6327      1.00000
     45     -51.6327      1.00000
     46     -51.6182      1.00000
     47     -51.6182      1.00000
     48     -51.6181      1.00000
     49      -8.3970      1.00000
     50      -8.2686      1.00000
     51      -8.2686      1.00000
     52      -8.2685      1.00000
     53      -7.5100      1.00000
     54      -7.5061      1.00000
     55      -7.5027      1.00000
     56      -7.4444      1.00000
     57      -7.1067      1.00000
     58      -7.0874      1.00000
     59      -7.0468      1.00000
     60      -6.9589      1.00000
     61      -6.6536      1.00000
     62      -6.6514      1.00000
     63      -6.6267      1.00000
     64      -6.6170      1.00000
     65      -6.5788      1.00000
     66      -6.5520      1.00000
     67      -6.5010      1.00000
     68      -6.4763      1.00000
     69      -6.4526      1.00000
     70      -6.4153      1.00000
     71      -6.3894      1.00000
     72      -6.3606      1.00000
     73      -6.3400      1.00000
     74      -6.2330      1.00000
     75      -6.2103      1.00000
     76      -6.0533      1.00000
     77      -6.0513      1.00000
     78      -6.0263      1.00000
     79      -5.9189      1.00000
     80      -5.9037      1.00000
     81      -0.8278      1.00000
     82      -0.7155      1.00000
     83      -0.6899      1.00000
     84      -0.4853      1.00000
     85      -0.2919      1.00000
     86      -0.2888      1.00000
     87      -0.2607      1.00000
     88       0.2296      1.00000
     89       0.2884      1.00000
     90       0.3437      1.00000
     91       0.3895      1.00000
     92       0.5364      1.00000
     93       0.5899      1.00000
     94       0.6924      1.00000
     95       0.7060      1.00000
     96       0.7290      1.00000
     97       0.8073      1.00000
     98       0.8383      1.00000
     99       0.9473      1.00000
    100       0.9532      1.00000
    101       1.0507      1.00000
    102       1.1113      1.00000
    103       1.1187      1.00000
    104       1.1767      1.00000
    105       1.2173      1.00000
    106       1.2242      1.00000
    107       1.2298      1.00000
    108       1.2683      1.00000
    109       1.3093      1.00000
    110       1.3589      1.00000
    111       1.5296      1.00000
    112       1.5802      1.00000
    113       1.8591      1.00000
    114       1.8944      1.00000
    115       1.9497      1.00000
    116       1.9590      1.00000
    117       2.0050      1.00000
    118       2.0541      1.00000
    119       2.1329      1.00000
    120       2.1463      1.00000
    121       2.2547      1.00000
    122       2.3198      1.00000
    123       2.3774      1.00000
    124       2.3970      1.00000
    125       2.4520      1.00000
    126       2.5507      1.00000
    127       2.5517      1.00000
    128       2.5897      1.00000
    129       2.6068      1.00000
    130       2.6339      1.00000
    131       2.6551      1.00000
    132       2.6643      1.00000
    133       2.6646      1.00000
    134       2.6712      1.00000
    135       2.6864      1.00000
    136       2.6892      1.00000
    137       2.7105      1.00000
    138       2.7613      1.00000
    139       2.8001      1.00000
    140       2.8151      1.00000
    141       2.8309      1.00000
    142       2.8444      1.00000
    143       2.8498      1.00000
    144       2.9177      1.00000
    145       2.9565      1.00000
    146       2.9636      1.00000
    147       3.0268      1.00000
    148       3.0514      1.00000
    149       3.1108      1.00000
    150       3.1928      1.00000
    151       3.2273      1.00000
    152       3.2473      1.00000
    153       3.2932      1.00000
    154       3.3550      1.00000
    155       3.4222      1.00000
    156       3.4600      1.00000
    157       3.7107      1.00000
    158       3.7701      1.00000
    159       3.8930      1.00000
    160       3.9260      1.00000
    161       3.9628      1.00000
    162       3.9684      1.00000
    163       4.0680      1.00000
    164       4.1071      1.00000
    165       4.1092      1.00000
    166       4.1464      1.00000
    167       4.1654      1.00000
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    169       4.2091      1.00000
    170       4.3667      1.00000
    171       4.3804      1.00000
    172       4.3917      1.00000
    173       4.8504      1.00000
    174       4.8687      1.00000
    175       4.8726      1.00000
    176       4.9363      1.00000
    177       5.0956      1.00000
    178       5.1689      1.00000
    179       5.1727      1.00000
    180       5.1986      1.00000
    181       5.2181      1.00000
    182       5.2952      1.00000
    183       5.3036      1.00000
    184       5.3628      1.00000
    185       5.3981      1.00000
    186       5.4081      1.00000
    187       5.4187      1.00000
    188       5.4245      1.00000
    189       5.5036      1.00000
    190       5.5351      1.00000
    191       5.5478      1.00000
    192       5.5519      1.00000
    193       5.5570      1.00000
    194       5.5582      1.00000
    195       5.5585      1.00000
    196       5.5668      1.00000
    197       5.5827      1.00000
    198       5.5928      1.00000
    199       5.6046      1.00000
    200       5.6193      1.00000
    201       5.6275      1.00000
    202       5.6369      1.00000
    203       5.6396      1.00000
    204       5.6627      1.00000
    205       5.6828      1.00000
    206       5.6978      1.00000
    207       5.7043      1.00000
    208       5.7161      1.00000
    209       5.7794      1.00000
    210       5.7857      1.00000
    211       5.8114      1.00000
    212       5.8634      1.00000
    213       5.8746      1.00000
    214       5.8769      1.00000
    215       5.8983      1.00000
    216       5.9055      1.00000
    217       5.9198      1.00000
    218       5.9364      1.00000
    219       5.9690      1.00000
    220       6.0182      1.00000
    221       6.1645      1.00000
    222       6.1886      1.00000
    223       6.2661      1.00000
    224       6.2907      1.00000
    225       6.7350      1.00000
    226       6.8840      1.00000
    227       6.9698      0.60809
    228       7.0584      0.21245
    229       7.0765      0.02928
    230       7.1835     -0.01345
    231       7.1998     -0.02458
    232       7.2691     -0.01628
    233       7.3029     -0.01427
    234       7.3582      0.00000
    235       7.3785      0.00000
    236       7.4340      0.00000
    237       7.4878      0.00000
    238       7.5087      0.00000
    239       7.5112      0.00000
    240       7.5766      0.00000
    241       7.5775      0.00000
    242       7.6311      0.00000
    243       7.6623      0.00000
    244       7.6692      0.00000
    245       7.6991      0.00000
    246       7.7128      0.00000
    247       7.7291      0.00000
    248       7.7844      0.00000
    249       7.8438      0.00000
    250       7.8441      0.00000
    251       7.8743      0.00000
    252       7.9013      0.00000
    253       7.9967      0.00000
    254       8.1018      0.00000
    255       8.1641      0.00000
    256       8.2178      0.00000
    257       9.8565      0.00000
    258       9.8860      0.00000
    259      10.0371      0.00000
    260      10.0387      0.00000
    261      10.3167      0.00000
    262      10.3751      0.00000
    263      10.4453      0.00000
    264      10.5265      0.00000
    265      10.6563      0.00000
    266      10.6931      0.00000
    267      10.6971      0.00000
    268      10.8423      0.00000
    269      10.9253      0.00000
    270      10.9258      0.00000
    271      11.0874      0.00000
    272      11.1263      0.00000
    273      11.3534      0.00000
    274      11.6924      0.00000
    275      11.7076      0.00000
    276      11.9155      0.00000
    277      11.9158      0.00000
    278      11.9750      0.00000
    279      12.1690      0.00000
    280      12.1853      0.00000
    281      12.2405      0.00000
    282      12.4805      0.00000
    283      12.5498      0.00000
    284      12.5660      0.00000
    285      12.6306      0.00000
    286      12.7563      0.00000
    287      12.8174      0.00000
    288      12.8284      0.00000
    289      12.9113      0.00000
    290      12.9169      0.00000
    291      13.0218      0.00000
    292      13.0559      0.00000
    293      13.1714      0.00000
    294      13.3173      0.00000
    295      13.3191      0.00000
    296      13.3319      0.00000
    297      13.3620      0.00000
    298      13.3707      0.00000
    299      13.3929      0.00000
    300      13.4370      0.00000
    301      13.4653      0.00000
    302      13.4653      0.00000
    303      13.5035      0.00000
    304      13.5118      0.00000
    305      13.6603      0.00000
    306      13.7326      0.00000
    307      13.7431      0.00000
    308      13.7619      0.00000
    309      13.7859      0.00000
    310      13.9550      0.00000
    311      13.9572      0.00000
    312      14.1204      0.00000
    313      14.2145      0.00000
    314      14.2983      0.00000
    315      14.3456      0.00000
    316      14.5678      0.00000
    317      14.5732      0.00000
    318      14.6395      0.00000
    319      14.7067      0.00000
    320      14.7909      0.00000
    321      14.8817      0.00000
    322      14.9542      0.00000
    323      15.1033      0.00000
    324      15.1213      0.00000
    325      15.1325      0.00000
    326      15.1673      0.00000
    327      15.2817      0.00000
    328      15.3252      0.00000
    329      15.3838      0.00000
    330      15.4104      0.00000
    331      15.4195      0.00000
    332      15.5497      0.00000
    333      15.5598      0.00000
    334      15.6350      0.00000
    335      15.6540      0.00000
    336      15.7578      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.8879      1.00000
      2     -51.8879      1.00000
      3     -51.8340      1.00000
      4     -51.7810      1.00000
      5     -51.7810      1.00000
      6     -51.7810      1.00000
      7     -51.7772      1.00000
      8     -51.7772      1.00000
      9     -51.7772      1.00000
     10     -51.6850      1.00000
     11     -51.6840      1.00000
     12     -51.6840      1.00000
     13     -51.6819      1.00000
     14     -51.6819      1.00000
     15     -51.6808      1.00000
     16     -51.6764      1.00000
     17     -51.6764      1.00000
     18     -51.6764      1.00000
     19     -51.6764      1.00000
     20     -51.6753      1.00000
     21     -51.6748      1.00000
     22     -51.6745      1.00000
     23     -51.6742      1.00000
     24     -51.6737      1.00000
     25     -51.6737      1.00000
     26     -51.6733      1.00000
     27     -51.6729      1.00000
     28     -51.6729      1.00000
     29     -51.6722      1.00000
     30     -51.6701      1.00000
     31     -51.6701      1.00000
     32     -51.6700      1.00000
     33     -51.6700      1.00000
     34     -51.6608      1.00000
     35     -51.6608      1.00000
     36     -51.6608      1.00000
     37     -51.6604      1.00000
     38     -51.6604      1.00000
     39     -51.6603      1.00000
     40     -51.6334      1.00000
     41     -51.6333      1.00000
     42     -51.6328      1.00000
     43     -51.6328      1.00000
     44     -51.6327      1.00000
     45     -51.6327      1.00000
     46     -51.6183      1.00000
     47     -51.6181      1.00000
     48     -51.6181      1.00000
     49      -8.2995      1.00000
     50      -8.2864      1.00000
     51      -8.1828      1.00000
     52      -8.1828      1.00000
     53      -7.7766      1.00000
     54      -7.7766      1.00000
     55      -7.6825      1.00000
     56      -7.6139      1.00000
     57      -6.8346      1.00000
     58      -6.7843      1.00000
     59      -6.7828      1.00000
     60      -6.7828      1.00000
     61      -6.6417      1.00000
     62      -6.6417      1.00000
     63      -6.5814      1.00000
     64      -6.5814      1.00000
     65      -6.5654      1.00000
     66      -6.5654      1.00000
     67      -6.5099      1.00000
     68      -6.4755      1.00000
     69      -6.4672      1.00000
     70      -6.4672      1.00000
     71      -6.4188      1.00000
     72      -6.4188      1.00000
     73      -6.3761      1.00000
     74      -6.3072      1.00000
     75      -6.3072      1.00000
     76      -6.0822      1.00000
     77      -6.0511      1.00000
     78      -6.0511      1.00000
     79      -5.9522      1.00000
     80      -5.9323      1.00000
     81      -0.7684      1.00000
     82      -0.6244      1.00000
     83      -0.6244      1.00000
     84      -0.5154      1.00000
     85      -0.3896      1.00000
     86      -0.3896      1.00000
     87      -0.0709      1.00000
     88       0.2118      1.00000
     89       0.3596      1.00000
     90       0.3596      1.00000
     91       0.4856      1.00000
     92       0.4856      1.00000
     93       0.5086      1.00000
     94       0.5143      1.00000
     95       0.5188      1.00000
     96       0.5188      1.00000
     97       0.8219      1.00000
     98       0.9379      1.00000
     99       0.9379      1.00000
    100       0.9970      1.00000
    101       1.0609      1.00000
    102       1.0609      1.00000
    103       1.0928      1.00000
    104       1.0928      1.00000
    105       1.1495      1.00000
    106       1.1495      1.00000
    107       1.3617      1.00000
    108       1.4537      1.00000
    109       1.7193      1.00000
    110       1.7193      1.00000
    111       1.7642      1.00000
    112       1.7642      1.00000
    113       1.7926      1.00000
    114       1.7950      1.00000
    115       1.9180      1.00000
    116       1.9918      1.00000
    117       1.9918      1.00000
    118       2.0005      1.00000
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    120       2.0006      1.00000
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    122       2.3229      1.00000
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    124       2.3489      1.00000
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    126       2.4715      1.00000
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    128       2.4719      1.00000
    129       2.4944      1.00000
    130       2.5221      1.00000
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    132       2.5343      1.00000
    133       2.5343      1.00000
    134       2.5888      1.00000
    135       2.5888      1.00000
    136       2.5984      1.00000
    137       2.6052      1.00000
    138       2.7296      1.00000
    139       2.7625      1.00000
    140       2.7625      1.00000
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    142       2.8350      1.00000
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    144       2.8392      1.00000
    145       2.9299      1.00000
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    147       3.0087      1.00000
    148       3.0536      1.00000
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    150       3.1102      1.00000
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    155       3.4042      1.00000
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    162       4.0185      1.00000
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    165       4.3947      1.00000
    166       4.5004      1.00000
    167       4.5754      1.00000
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    170       4.8661      1.00000
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    173       4.9495      1.00000
    174       4.9495      1.00000
    175       4.9753      1.00000
    176       4.9753      1.00000
    177       5.0705      1.00000
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    180       5.1073      1.00000
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    183       5.1898      1.00000
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    185       5.2615      1.00000
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    188       5.3757      1.00000
    189       5.4449      1.00000
    190       5.4610      1.00000
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    192       5.5151      1.00000
    193       5.5238      1.00000
    194       5.5238      1.00000
    195       5.5585      1.00000
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    197       5.5790      1.00000
    198       5.5797      1.00000
    199       5.5863      1.00000
    200       5.5863      1.00000
    201       5.6164      1.00000
    202       5.6164      1.00000
    203       5.6511      1.00000
    204       5.6574      1.00000
    205       5.7284      1.00000
    206       5.7284      1.00000
    207       5.7585      1.00000
    208       5.7702      1.00000
    209       5.7702      1.00000
    210       5.8340      1.00000
    211       5.8427      1.00000
    212       5.8427      1.00000
    213       5.8992      1.00000
    214       5.8992      1.00000
    215       5.9043      1.00000
    216       5.9043      1.00000
    217       5.9169      1.00000
    218       5.9169      1.00000
    219       5.9231      1.00000
    220       5.9349      1.00000
    221       5.9588      1.00000
    222       6.0265      1.00000
    223       6.0265      1.00000
    224       6.0767      1.00000
    225       6.7324      1.00000
    226       6.7324      1.00000
    227       6.9977      0.41729
    228       6.9977      0.33323
    229       7.0314      0.09909
    230       7.1749     -0.00257
    231       7.2192     -0.03015
    232       7.3691     -0.03237
    233       7.3691     -0.02425
    234       7.3885      0.00000
    235       7.3885      0.00000
    236       7.4180      0.00000
    237       7.4180      0.00000
    238       7.5219      0.00000
    239       7.5515      0.00000
    240       7.5653      0.00000
    241       7.5653      0.00000
    242       7.7096      0.00000
    243       7.7096      0.00000
    244       7.7276      0.00000
    245       7.8124      0.00000
    246       7.8124      0.00000
    247       7.8189      0.00000
    248       8.0058      0.00000
    249       8.0594      0.00000
    250       8.0594      0.00000
    251       8.0955      0.00000
    252       8.1170      0.00000
    253       8.2300      0.00000
    254       8.2300      0.00000
    255       8.2819      0.00000
    256       8.2819      0.00000
    257       9.1873      0.00000
    258       9.6058      0.00000
    259       9.6058      0.00000
    260       9.9276      0.00000
    261      10.0186      0.00000
    262      10.1877      0.00000
    263      10.1877      0.00000
    264      10.2691      0.00000
    265      10.2837      0.00000
    266      10.2837      0.00000
    267      10.4505      0.00000
    268      10.8429      0.00000
    269      10.8429      0.00000
    270      10.9192      0.00000
    271      10.9192      0.00000
    272      11.1464      0.00000
    273      11.2763      0.00000
    274      11.2763      0.00000
    275      11.6294      0.00000
    276      11.6294      0.00000
    277      11.6672      0.00000
    278      11.7404      0.00000
    279      11.8230      0.00000
    280      11.9479      0.00000
    281      12.0766      0.00000
    282      12.0766      0.00000
    283      12.1045      0.00000
    284      12.1045      0.00000
    285      12.3755      0.00000
    286      12.4076      0.00000
    287      12.6446      0.00000
    288      12.6446      0.00000
    289      12.7979      0.00000
    290      12.7979      0.00000
    291      13.3478      0.00000
    292      13.3522      0.00000
    293      13.3522      0.00000
    294      13.3965      0.00000
    295      13.3965      0.00000
    296      13.4438      0.00000
    297      13.5267      0.00000
    298      13.5409      0.00000
    299      13.6000      0.00000
    300      13.7108      0.00000
    301      13.7108      0.00000
    302      13.7126      0.00000
    303      13.7126      0.00000
    304      13.8278      0.00000
    305      13.8278      0.00000
    306      13.9910      0.00000
    307      14.1264      0.00000
    308      14.5407      0.00000
    309      14.5407      0.00000
    310      14.6184      0.00000
    311      14.6517      0.00000
    312      14.6517      0.00000
    313      14.6560      0.00000
    314      14.6560      0.00000
    315      14.6954      0.00000
    316      14.6954      0.00000
    317      14.8443      0.00000
    318      14.8451      0.00000
    319      14.9629      0.00000
    320      14.9629      0.00000
    321      14.9871      0.00000
    322      15.1139      0.00000
    323      15.1831      0.00000
    324      15.1831      0.00000
    325      15.2914      0.00000
    326      15.2914      0.00000
    327      15.2980      0.00000
    328      15.5036      0.00000
    329      15.6066      0.00000
    330      15.6185      0.00000
    331      15.6185      0.00000
    332      15.6479      0.00000
    333      15.6479      0.00000
    334      15.9397      0.00000
    335      15.9628      0.00000
    336      15.9628      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6603      1.00000
      2     -51.6594      1.00000
      3     -51.6594      1.00000
      4     -51.6574      1.00000
      5     -51.6574      1.00000
      6     -51.6564      1.00000
      7     -51.6353      1.00000
      8     -51.6347      1.00000
      9     -51.6347      1.00000
     10     -51.6338      1.00000
     11     -51.6338      1.00000
     12     -51.6334      1.00000
     13     -51.6311      1.00000
     14     -51.6309      1.00000
     15     -51.6285      1.00000
     16     -51.6285      1.00000
     17     -51.6284      1.00000
     18     -51.6280      1.00000
     19     -51.6280      1.00000
     20     -51.6277      1.00000
     21     -51.6269      1.00000
     22     -51.6269      1.00000
     23     -51.6268      1.00000
     24     -51.6268      1.00000
     25     -51.6019      1.00000
     26     -51.6019      1.00000
     27     -51.6019      1.00000
     28     -51.6019      1.00000
     29     -51.6004      1.00000
     30     -51.6004      1.00000
     31     -51.5651      1.00000
     32     -51.5650      1.00000
     33     -51.5650      1.00000
     34     -51.5647      1.00000
     35     -51.5642      1.00000
     36     -51.5642      1.00000
     37     -51.5620      1.00000
     38     -51.5620      1.00000
     39     -51.5481      1.00000
     40     -51.1934      1.00000
     41     -51.1934      1.00000
     42     -51.1934      1.00000
     43     -51.1562      1.00000
     44     -51.1562      1.00000
     45     -51.1562      1.00000
     46     -50.7461      1.00000
     47     -50.7461      1.00000
     48     -50.7461      1.00000
     49      -8.7628      1.00000
     50      -7.9497      1.00000
     51      -7.8824      1.00000
     52      -7.8824      1.00000
     53      -7.8631      1.00000
     54      -7.7877      1.00000
     55      -7.7877      1.00000
     56      -7.1713      1.00000
     57      -6.9029      1.00000
     58      -6.9029      1.00000
     59      -6.9001      1.00000
     60      -6.9001      1.00000
     61      -6.8822      1.00000
     62      -6.7678      1.00000
     63      -6.7678      1.00000
     64      -6.7129      1.00000
     65      -6.7027      1.00000
     66      -6.7027      1.00000
     67      -6.4898      1.00000
     68      -6.4784      1.00000
     69      -6.4784      1.00000
     70      -6.4531      1.00000
     71      -6.3522      1.00000
     72      -6.3522      1.00000
     73      -6.1672      1.00000
     74      -6.1577      1.00000
     75      -6.1307      1.00000
     76      -6.1307      1.00000
     77      -6.0405      1.00000
     78      -5.9065      1.00000
     79      -5.9065      1.00000
     80      -5.8061      1.00000
     81      -1.5569      1.00000
     82      -0.7176      1.00000
     83      -0.4060      1.00000
     84      -0.2278      1.00000
     85      -0.2278      1.00000
     86       0.0897      1.00000
     87       0.0897      1.00000
     88       0.1276      1.00000
     89       0.1573      1.00000
     90       0.1573      1.00000
     91       0.4562      1.00000
     92       0.4562      1.00000
     93       0.4606      1.00000
     94       0.6430      1.00000
     95       0.6430      1.00000
     96       0.9108      1.00000
     97       0.9492      1.00000
     98       0.9492      1.00000
     99       1.0661      1.00000
    100       1.0723      1.00000
    101       1.0723      1.00000
    102       1.1414      1.00000
    103       1.1414      1.00000
    104       1.2189      1.00000
    105       1.2743      1.00000
    106       1.6303      1.00000
    107       1.6303      1.00000
    108       1.7890      1.00000
    109       1.7890      1.00000
    110       1.8817      1.00000
    111       1.9251      1.00000
    112       1.9472      1.00000
    113       1.9472      1.00000
    114       1.9548      1.00000
    115       1.9548      1.00000
    116       1.9952      1.00000
    117       2.0196      1.00000
    118       2.0196      1.00000
    119       2.0417      1.00000
    120       2.0499      1.00000
    121       2.0704      1.00000
    122       2.0704      1.00000
    123       2.1270      1.00000
    124       2.1626      1.00000
    125       2.1626      1.00000
    126       2.2160      1.00000
    127       2.2343      1.00000
    128       2.3450      1.00000
    129       2.3450      1.00000
    130       2.3682      1.00000
    131       2.3682      1.00000
    132       2.4836      1.00000
    133       2.4836      1.00000
    134       2.5962      1.00000
    135       2.5962      1.00000
    136       2.8730      1.00000
    137       2.8730      1.00000
    138       2.8933      1.00000
    139       2.9441      1.00000
    140       2.9740      1.00000
    141       2.9793      1.00000
    142       2.9807      1.00000
    143       2.9807      1.00000
    144       3.0560      1.00000
    145       3.0560      1.00000
    146       3.1278      1.00000
    147       3.1297      1.00000
    148       3.1297      1.00000
    149       3.1398      1.00000
    150       3.2014      1.00000
    151       3.2014      1.00000
    152       3.3366      1.00000
    153       3.3752      1.00000
    154       3.3752      1.00000
    155       3.3957      1.00000
    156       3.5285      1.00000
    157       3.5285      1.00000
    158       3.6387      1.00000
    159       3.7555      1.00000
    160       3.9609      1.00000
    161       3.9609      1.00000
    162       4.1422      1.00000
    163       4.1727      1.00000
    164       4.1727      1.00000
    165       4.1967      1.00000
    166       4.1967      1.00000
    167       4.2331      1.00000
    168       4.4823      1.00000
    169       4.5631      1.00000
    170       4.5631      1.00000
    171       4.6610      1.00000
    172       4.6610      1.00000
    173       4.7567      1.00000
    174       4.8271      1.00000
    175       4.8822      1.00000
    176       4.8822      1.00000
    177       5.1464      1.00000
    178       5.1688      1.00000
    179       5.1688      1.00000
    180       5.1748      1.00000
    181       5.1748      1.00000
    182       5.3346      1.00000
    183       5.3346      1.00000
    184       5.3936      1.00000
    185       5.4401      1.00000
    186       5.5412      1.00000
    187       5.5773      1.00000
    188       5.5773      1.00000
    189       5.6073      1.00000
    190       5.6248      1.00000
    191       5.6248      1.00000
    192       5.6272      1.00000
    193       5.6488      1.00000
    194       5.6488      1.00000
    195       5.6552      1.00000
    196       5.6552      1.00000
    197       5.7148      1.00000
    198       5.7247      1.00000
    199       5.7405      1.00000
    200       5.7405      1.00000
    201       5.7834      1.00000
    202       5.7834      1.00000
    203       5.7837      1.00000
    204       5.7972      1.00000
    205       5.8552      1.00000
    206       5.8552      1.00000
    207       5.9091      1.00000
    208       5.9107      1.00000
    209       5.9107      1.00000
    210       5.9721      1.00000
    211       5.9721      1.00000
    212       5.9721      1.00000
    213       5.9721      1.00000
    214       6.0813      1.00000
    215       6.1023      1.00000
    216       6.1815      1.00000
    217       6.2167      1.00000
    218       6.2167      1.00000
    219       6.2488      1.00000
    220       6.2488      1.00000
    221       6.3993      1.00000
    222       6.4603      1.00000
    223       6.4603      1.00000
    224       6.4747      1.00000
    225       6.5627      1.17999
    226       6.6438      1.08477
    227       6.6438      1.04892
    228       6.6780      0.74135
    229       6.7577      0.22638
    230       6.7577      0.20828
    231       6.8476      0.05263
    232       6.8476      0.03805
    233       6.8682      0.01968
    234       6.9896      0.00000
    235       7.0149      0.00000
    236       7.0149      0.00000
    237       8.0091      0.00000
    238       8.0091      0.00000
    239       8.0538      0.00000
    240       8.0538      0.00000
    241       8.0679      0.00000
    242       8.0852      0.00000
    243       8.1480      0.00000
    244       8.1480      0.00000
    245       8.1636      0.00000
    246       8.2119      0.00000
    247       8.2533      0.00000
    248       8.2533      0.00000
    249       8.2824      0.00000
    250       8.3022      0.00000
    251       8.3022      0.00000
    252       8.4240      0.00000
    253       8.4240      0.00000
    254       8.4655      0.00000
    255       8.4655      0.00000
    256       8.5112      0.00000
    257       8.7726      0.00000
    258       9.0997      0.00000
    259       9.3231      0.00000
    260       9.3231      0.00000
    261       9.8480      0.00000
    262      10.7815      0.00000
    263      10.7815      0.00000
    264      11.0439      0.00000
    265      11.0439      0.00000
    266      11.1794      0.00000
    267      11.2033      0.00000
    268      11.2209      0.00000
    269      11.2209      0.00000
    270      11.5028      0.00000
    271      11.5798      0.00000
    272      11.5798      0.00000
    273      11.6844      0.00000
    274      11.6844      0.00000
    275      11.8990      0.00000
    276      12.0177      0.00000
    277      12.1662      0.00000
    278      12.2355      0.00000
    279      12.2355      0.00000
    280      12.2467      0.00000
    281      12.2467      0.00000
    282      12.4392      0.00000
    283      12.5658      0.00000
    284      12.6112      0.00000
    285      12.6112      0.00000
    286      12.6602      0.00000
    287      12.7236      0.00000
    288      12.7236      0.00000
    289      12.9748      0.00000
    290      12.9748      0.00000
    291      12.9921      0.00000
    292      12.9921      0.00000
    293      13.0323      0.00000
    294      13.1230      0.00000
    295      13.1230      0.00000
    296      13.2121      0.00000
    297      13.2195      0.00000
    298      13.2195      0.00000
    299      13.3589      0.00000
    300      13.4066      0.00000
    301      13.4066      0.00000
    302      13.4389      0.00000
    303      13.5119      0.00000
    304      13.6835      0.00000
    305      13.6835      0.00000
    306      13.8417      0.00000
    307      13.8417      0.00000
    308      13.8476      0.00000
    309      14.3134      0.00000
    310      14.4445      0.00000
    311      14.4445      0.00000
    312      14.5408      0.00000
    313      14.5408      0.00000
    314      14.8420      0.00000
    315      14.8420      0.00000
    316      14.8659      0.00000
    317      14.8958      0.00000
    318      14.9385      0.00000
    319      14.9854      0.00000
    320      15.0082      0.00000
    321      15.0082      0.00000
    322      15.0251      0.00000
    323      15.0251      0.00000
    324      15.2467      0.00000
    325      15.3560      0.00000
    326      15.3720      0.00000
    327      15.4033      0.00000
    328      15.4033      0.00000
    329      15.4400      0.00000
    330      15.4400      0.00000
    331      15.5842      0.00000
    332      15.5842      0.00000
    333      15.5858      0.00000
    334      15.6355      0.00000
    335      15.6355      0.00000
    336      15.6410      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6603      1.00000
      2     -51.6594      1.00000
      3     -51.6593      1.00000
      4     -51.6574      1.00000
      5     -51.6574      1.00000
      6     -51.6564      1.00000
      7     -51.6352      1.00000
      8     -51.6348      1.00000
      9     -51.6347      1.00000
     10     -51.6339      1.00000
     11     -51.6338      1.00000
     12     -51.6334      1.00000
     13     -51.6310      1.00000
     14     -51.6309      1.00000
     15     -51.6287      1.00000
     16     -51.6285      1.00000
     17     -51.6283      1.00000
     18     -51.6280      1.00000
     19     -51.6279      1.00000
     20     -51.6277      1.00000
     21     -51.6270      1.00000
     22     -51.6269      1.00000
     23     -51.6268      1.00000
     24     -51.6268      1.00000
     25     -51.6019      1.00000
     26     -51.6019      1.00000
     27     -51.6019      1.00000
     28     -51.6019      1.00000
     29     -51.6004      1.00000
     30     -51.6004      1.00000
     31     -51.5651      1.00000
     32     -51.5650      1.00000
     33     -51.5650      1.00000
     34     -51.5647      1.00000
     35     -51.5642      1.00000
     36     -51.5642      1.00000
     37     -51.5620      1.00000
     38     -51.5620      1.00000
     39     -51.5481      1.00000
     40     -51.1934      1.00000
     41     -51.1934      1.00000
     42     -51.1934      1.00000
     43     -51.1562      1.00000
     44     -51.1562      1.00000
     45     -51.1562      1.00000
     46     -50.7461      1.00000
     47     -50.7461      1.00000
     48     -50.7461      1.00000
     49      -8.5513      1.00000
     50      -8.4720      1.00000
     51      -7.8679      1.00000
     52      -7.8447      1.00000
     53      -7.8433      1.00000
     54      -7.7526      1.00000
     55      -7.2912      1.00000
     56      -7.2905      1.00000
     57      -7.1244      1.00000
     58      -7.1162      1.00000
     59      -7.1107      1.00000
     60      -6.9142      1.00000
     61      -6.7255      1.00000
     62      -6.7235      1.00000
     63      -6.6781      1.00000
     64      -6.6169      1.00000
     65      -6.6012      1.00000
     66      -6.5956      1.00000
     67      -6.5807      1.00000
     68      -6.4443      1.00000
     69      -6.4160      1.00000
     70      -6.3949      1.00000
     71      -6.3134      1.00000
     72      -6.3010      1.00000
     73      -6.2814      1.00000
     74      -6.2287      1.00000
     75      -6.1911      1.00000
     76      -6.0694      1.00000
     77      -6.0098      1.00000
     78      -5.9536      1.00000
     79      -5.9167      1.00000
     80      -5.8612      1.00000
     81      -1.0464      1.00000
     82      -0.9413      1.00000
     83      -0.5314      1.00000
     84      -0.3288      1.00000
     85      -0.0681      1.00000
     86       0.0675      1.00000
     87       0.0687      1.00000
     88       0.1723      1.00000
     89       0.2081      1.00000
     90       0.2524      1.00000
     91       0.2704      1.00000
     92       0.3183      1.00000
     93       0.3987      1.00000
     94       0.4511      1.00000
     95       0.4532      1.00000
     96       0.6644      1.00000
     97       0.7450      1.00000
     98       0.9461      1.00000
     99       1.1128      1.00000
    100       1.1193      1.00000
    101       1.1522      1.00000
    102       1.1880      1.00000
    103       1.3607      1.00000
    104       1.3712      1.00000
    105       1.3954      1.00000
    106       1.4465      1.00000
    107       1.4748      1.00000
    108       1.5077      1.00000
    109       1.5716      1.00000
    110       1.6150      1.00000
    111       1.7467      1.00000
    112       1.8084      1.00000
    113       1.8374      1.00000
    114       1.8648      1.00000
    115       1.8714      1.00000
    116       1.8885      1.00000
    117       1.9006      1.00000
    118       1.9036      1.00000
    119       1.9619      1.00000
    120       2.1028      1.00000
    121       2.3300      1.00000
    122       2.3329      1.00000
    123       2.3472      1.00000
    124       2.3616      1.00000
    125       2.3728      1.00000
    126       2.4886      1.00000
    127       2.5195      1.00000
    128       2.5416      1.00000
    129       2.5530      1.00000
    130       2.5952      1.00000
    131       2.6005      1.00000
    132       2.6355      1.00000
    133       2.6739      1.00000
    134       2.6789      1.00000
    135       2.6863      1.00000
    136       2.7427      1.00000
    137       2.7893      1.00000
    138       2.8039      1.00000
    139       2.8165      1.00000
    140       2.9657      1.00000
    141       2.9686      1.00000
    142       2.9714      1.00000
    143       3.0266      1.00000
    144       3.0670      1.00000
    145       3.0677      1.00000
    146       3.1204      1.00000
    147       3.1231      1.00000
    148       3.1881      1.00000
    149       3.2514      1.00000
    150       3.3031      1.00000
    151       3.3467      1.00000
    152       3.3473      1.00000
    153       3.3727      1.00000
    154       3.3917      1.00000
    155       3.4411      1.00000
    156       3.4963      1.00000
    157       3.6822      1.00000
    158       3.6975      1.00000
    159       3.8829      1.00000
    160       3.8942      1.00000
    161       3.9342      1.00000
    162       4.0127      1.00000
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    210       5.9422      1.00000
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    226       6.8721      0.45711
    227       6.9043      0.31785
    228       6.9823      0.11041
    229       7.1989     -0.00001
    230       7.2110     -0.00023
    231       7.2417     -0.00143
    232       7.3412     -0.00244
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    266      10.7641      0.00000
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    268      11.2087      0.00000
    269      11.2815      0.00000
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    333      15.3672      0.00000
    334      15.4862      0.00000
    335      15.4879      0.00000
    336      15.4934      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
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      2     -51.6594      1.00000
      3     -51.6594      1.00000
      4     -51.6574      1.00000
      5     -51.6574      1.00000
      6     -51.6564      1.00000
      7     -51.6352      1.00000
      8     -51.6348      1.00000
      9     -51.6347      1.00000
     10     -51.6339      1.00000
     11     -51.6338      1.00000
     12     -51.6334      1.00000
     13     -51.6310      1.00000
     14     -51.6310      1.00000
     15     -51.6287      1.00000
     16     -51.6285      1.00000
     17     -51.6283      1.00000
     18     -51.6280      1.00000
     19     -51.6279      1.00000
     20     -51.6277      1.00000
     21     -51.6269      1.00000
     22     -51.6269      1.00000
     23     -51.6268      1.00000
     24     -51.6268      1.00000
     25     -51.6019      1.00000
     26     -51.6019      1.00000
     27     -51.6019      1.00000
     28     -51.6019      1.00000
     29     -51.6004      1.00000
     30     -51.6004      1.00000
     31     -51.5651      1.00000
     32     -51.5650      1.00000
     33     -51.5650      1.00000
     34     -51.5647      1.00000
     35     -51.5642      1.00000
     36     -51.5642      1.00000
     37     -51.5620      1.00000
     38     -51.5620      1.00000
     39     -51.5481      1.00000
     40     -51.1934      1.00000
     41     -51.1934      1.00000
     42     -51.1934      1.00000
     43     -51.1562      1.00000
     44     -51.1562      1.00000
     45     -51.1562      1.00000
     46     -50.7461      1.00000
     47     -50.7461      1.00000
     48     -50.7461      1.00000
     49      -8.3926      1.00000
     50      -8.2638      1.00000
     51      -8.2610      1.00000
     52      -8.2565      1.00000
     53      -7.5075      1.00000
     54      -7.5001      1.00000
     55      -7.4975      1.00000
     56      -7.4407      1.00000
     57      -7.0922      1.00000
     58      -7.0782      1.00000
     59      -7.0373      1.00000
     60      -6.9495      1.00000
     61      -6.6459      1.00000
     62      -6.6389      1.00000
     63      -6.6226      1.00000
     64      -6.6090      1.00000
     65      -6.5745      1.00000
     66      -6.5476      1.00000
     67      -6.4966      1.00000
     68      -6.4713      1.00000
     69      -6.4424      1.00000
     70      -6.4048      1.00000
     71      -6.3873      1.00000
     72      -6.3560      1.00000
     73      -6.3271      1.00000
     74      -6.2134      1.00000
     75      -6.1924      1.00000
     76      -6.0449      1.00000
     77      -6.0235      1.00000
     78      -5.9957      1.00000
     79      -5.9050      1.00000
     80      -5.9009      1.00000
     81      -0.7993      1.00000
     82      -0.6981      1.00000
     83      -0.6689      1.00000
     84      -0.4648      1.00000
     85      -0.2762      1.00000
     86      -0.2710      1.00000
     87      -0.2140      1.00000
     88       0.2537      1.00000
     89       0.3011      1.00000
     90       0.3577      1.00000
     91       0.4023      1.00000
     92       0.5508      1.00000
     93       0.6030      1.00000
     94       0.7091      1.00000
     95       0.7270      1.00000
     96       0.7429      1.00000
     97       0.8323      1.00000
     98       0.8659      1.00000
     99       0.9615      1.00000
    100       0.9696      1.00000
    101       1.0841      1.00000
    102       1.1364      1.00000
    103       1.1487      1.00000
    104       1.2349      1.00000
    105       1.2395      1.00000
    106       1.2472      1.00000
    107       1.2501      1.00000
    108       1.2871      1.00000
    109       1.3348      1.00000
    110       1.3808      1.00000
    111       1.5464      1.00000
    112       1.6029      1.00000
    113       1.8960      1.00000
    114       1.9656      1.00000
    115       1.9938      1.00000
    116       2.0004      1.00000
    117       2.0220      1.00000
    118       2.0943      1.00000
    119       2.1565      1.00000
    120       2.1925      1.00000
    121       2.2960      1.00000
    122       2.3860      1.00000
    123       2.4102      1.00000
    124       2.4292      1.00000
    125       2.4802      1.00000
    126       2.5738      1.00000
    127       2.5881      1.00000
    128       2.6207      1.00000
    129       2.6293      1.00000
    130       2.6803      1.00000
    131       2.7115      1.00000
    132       2.7184      1.00000
    133       2.7242      1.00000
    134       2.7350      1.00000
    135       2.7539      1.00000
    136       2.7683      1.00000
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    145       3.0298      1.00000
    146       3.0672      1.00000
    147       3.1045      1.00000
    148       3.1241      1.00000
    149       3.2210      1.00000
    150       3.2323      1.00000
    151       3.2546      1.00000
    152       3.2874      1.00000
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    154       3.4031      1.00000
    155       3.5085      1.00000
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    162       4.0124      1.00000
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    192       5.6037      1.00000
    193       5.6090      1.00000
    194       5.6335      1.00000
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    202       5.7418      1.00000
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    206       5.7964      1.00000
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    210       5.8998      1.00000
    211       5.9491      1.00000
    212       5.9621      1.00000
    213       5.9930      1.00000
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    215       6.0181      1.00000
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    220       6.1626      1.00000
    221       6.3018      1.00000
    222       6.3020      1.00000
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    224       6.3831      1.00000
    225       7.1892     -0.03177
    226       7.2224     -0.08727
    227       7.2706     -0.10269
    228       7.3293     -0.07029
    229       7.3621     -0.01585
    230       7.3746     -0.01424
    231       7.4029     -0.00553
    232       7.4272     -0.00319
    233       7.4962     -0.00227
    234       7.5198      0.00000
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    238       7.6437      0.00000
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    240       7.6938      0.00000
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    266      10.7268      0.00000
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    268      10.8847      0.00000
    269      10.9567      0.00000
    270      10.9648      0.00000
    271      11.1340      0.00000
    272      11.1532      0.00000
    273      11.3959      0.00000
    274      11.7194      0.00000
    275      11.7447      0.00000
    276      11.9545      0.00000
    277      11.9821      0.00000
    278      12.0292      0.00000
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    280      12.2493      0.00000
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    283      12.5933      0.00000
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    288      12.8471      0.00000
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    290      12.9516      0.00000
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    300      13.4785      0.00000
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    311      13.9934      0.00000
    312      14.1489      0.00000
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    314      14.3405      0.00000
    315      14.3719      0.00000
    316      14.5920      0.00000
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    318      14.6592      0.00000
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    333      15.5785      0.00000
    334      15.6678      0.00000
    335      15.6964      0.00000
    336      15.7809      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6603      1.00000
      2     -51.6594      1.00000
      3     -51.6594      1.00000
      4     -51.6574      1.00000
      5     -51.6574      1.00000
      6     -51.6564      1.00000
      7     -51.6353      1.00000
      8     -51.6347      1.00000
      9     -51.6347      1.00000
     10     -51.6338      1.00000
     11     -51.6338      1.00000
     12     -51.6334      1.00000
     13     -51.6311      1.00000
     14     -51.6309      1.00000
     15     -51.6285      1.00000
     16     -51.6285      1.00000
     17     -51.6284      1.00000
     18     -51.6280      1.00000
     19     -51.6280      1.00000
     20     -51.6277      1.00000
     21     -51.6269      1.00000
     22     -51.6269      1.00000
     23     -51.6268      1.00000
     24     -51.6268      1.00000
     25     -51.6019      1.00000
     26     -51.6019      1.00000
     27     -51.6019      1.00000
     28     -51.6019      1.00000
     29     -51.6005      1.00000
     30     -51.6004      1.00000
     31     -51.5651      1.00000
     32     -51.5650      1.00000
     33     -51.5650      1.00000
     34     -51.5647      1.00000
     35     -51.5642      1.00000
     36     -51.5642      1.00000
     37     -51.5620      1.00000
     38     -51.5620      1.00000
     39     -51.5481      1.00000
     40     -51.1934      1.00000
     41     -51.1934      1.00000
     42     -51.1934      1.00000
     43     -51.1562      1.00000
     44     -51.1562      1.00000
     45     -51.1562      1.00000
     46     -50.7461      1.00000
     47     -50.7461      1.00000
     48     -50.7461      1.00000
     49      -8.2969      1.00000
     50      -8.2781      1.00000
     51      -8.1753      1.00000
     52      -8.1753      1.00000
     53      -7.7718      1.00000
     54      -7.7718      1.00000
     55      -7.6665      1.00000
     56      -7.6075      1.00000
     57      -6.8249      1.00000
     58      -6.7817      1.00000
     59      -6.7780      1.00000
     60      -6.7780      1.00000
     61      -6.6325      1.00000
     62      -6.6325      1.00000
     63      -6.5736      1.00000
     64      -6.5736      1.00000
     65      -6.5620      1.00000
     66      -6.5620      1.00000
     67      -6.5045      1.00000
     68      -6.4602      1.00000
     69      -6.4602      1.00000
     70      -6.4597      1.00000
     71      -6.4163      1.00000
     72      -6.4163      1.00000
     73      -6.3742      1.00000
     74      -6.2796      1.00000
     75      -6.2796      1.00000
     76      -6.0703      1.00000
     77      -6.0236      1.00000
     78      -6.0236      1.00000
     79      -5.9348      1.00000
     80      -5.9342      1.00000
     81      -0.7371      1.00000
     82      -0.6051      1.00000
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     84      -0.4974      1.00000
     85      -0.3756      1.00000
     86      -0.3756      1.00000
     87      -0.0264      1.00000
     88       0.2338      1.00000
     89       0.3838      1.00000
     90       0.3838      1.00000
     91       0.4945      1.00000
     92       0.4945      1.00000
     93       0.5203      1.00000
     94       0.5297      1.00000
     95       0.5407      1.00000
     96       0.5407      1.00000
     97       0.8447      1.00000
     98       0.9517      1.00000
     99       0.9517      1.00000
    100       1.0082      1.00000
    101       1.1030      1.00000
    102       1.1030      1.00000
    103       1.1080      1.00000
    104       1.1080      1.00000
    105       1.1788      1.00000
    106       1.1788      1.00000
    107       1.3861      1.00000
    108       1.4577      1.00000
    109       1.7740      1.00000
    110       1.7740      1.00000
    111       1.8032      1.00000
    112       1.8082      1.00000
    113       1.8182      1.00000
    114       1.8182      1.00000
    115       2.0064      1.00000
    116       2.0188      1.00000
    117       2.0188      1.00000
    118       2.0222      1.00000
    119       2.0222      1.00000
    120       2.0259      1.00000
    121       2.3104      1.00000
    122       2.3704      1.00000
    123       2.3704      1.00000
    124       2.3802      1.00000
    125       2.3802      1.00000
    126       2.4933      1.00000
    127       2.5109      1.00000
    128       2.5288      1.00000
    129       2.5288      1.00000
    130       2.5332      1.00000
    131       2.5332      1.00000
    132       2.6053      1.00000
    133       2.6053      1.00000
    134       2.6322      1.00000
    135       2.6437      1.00000
    136       2.6723      1.00000
    137       2.6723      1.00000
    138       2.8356      1.00000
    139       2.8356      1.00000
    140       2.8394      1.00000
    141       2.8532      1.00000
    142       2.8584      1.00000
    143       2.8584      1.00000
    144       3.0325      1.00000
    145       3.0674      1.00000
    146       3.0674      1.00000
    147       3.0687      1.00000
    148       3.0876      1.00000
    149       3.0876      1.00000
    150       3.1221      1.00000
    151       3.1893      1.00000
    152       3.1893      1.00000
    153       3.3775      1.00000
    154       3.3775      1.00000
    155       3.5033      1.00000
    156       3.6526      1.00000
    157       3.7238      1.00000
    158       3.7516      1.00000
    159       3.7516      1.00000
    160       3.8517      1.00000
    161       3.8517      1.00000
    162       4.0759      1.00000
    163       4.0759      1.00000
    164       4.3861      1.00000
    165       4.4150      1.00000
    166       4.5008      1.00000
    167       4.5829      1.00000
    168       4.5829      1.00000
    169       4.8475      1.00000
    170       4.8882      1.00000
    171       4.9315      1.00000
    172       4.9315      1.00000
    173       4.9966      1.00000
    174       4.9966      1.00000
    175       5.0386      1.00000
    176       5.0386      1.00000
    177       5.2136      1.00000
    178       5.2136      1.00000
    179       5.2186      1.00000
    180       5.2186      1.00000
    181       5.2301      1.00000
    182       5.2412      1.00000
    183       5.3065      1.00000
    184       5.3065      1.00000
    185       5.3514      1.00000
    186       5.3514      1.00000
    187       5.3966      1.00000
    188       5.4051      1.00000
    189       5.5418      1.00000
    190       5.5568      1.00000
    191       5.5568      1.00000
    192       5.5821      1.00000
    193       5.5821      1.00000
    194       5.6039      1.00000
    195       5.6187      1.00000
    196       5.6187      1.00000
    197       5.6495      1.00000
    198       5.6790      1.00000
    199       5.6939      1.00000
    200       5.6939      1.00000
    201       5.7394      1.00000
    202       5.7429      1.00000
    203       5.7922      1.00000
    204       5.7922      1.00000
    205       5.8347      1.00000
    206       5.8347      1.00000
    207       5.8544      1.00000
    208       5.8544      1.00000
    209       5.8560      1.00000
    210       5.9362      1.00000
    211       5.9362      1.00000
    212       5.9418      1.00000
    213       5.9459      1.00000
    214       5.9459      1.00000
    215       5.9898      1.00000
    216       6.0144      1.00000
    217       6.0422      1.00000
    218       6.0422      1.00000
    219       6.0491      1.00000
    220       6.0491      1.00000
    221       6.1043      1.00000
    222       6.2273      1.00000
    223       6.2273      1.00000
    224       6.2324      1.00000
    225       7.2045     -0.03033
    226       7.2045     -0.04938
    227       7.2217     -0.04526
    228       7.3587     -0.05580
    229       7.3587     -0.01703
    230       7.4232     -0.01932
    231       7.4254     -0.00657
    232       7.4458     -0.00445
    233       7.4458     -0.00219
    234       7.5409      0.00000
    235       7.5409      0.00000
    236       7.5845      0.00000
    237       7.6073      0.00000
    238       7.6073      0.00000
    239       7.6861      0.00000
    240       7.6861      0.00000
    241       7.6986      0.00000
    242       7.7467      0.00000
    243       7.7467      0.00000
    244       7.7607      0.00000
    245       7.8853      0.00000
    246       7.8853      0.00000
    247       7.9702      0.00000
    248       8.0440      0.00000
    249       8.1957      0.00000
    250       8.1957      0.00000
    251       8.2177      0.00000
    252       8.2613      0.00000
    253       8.2613      0.00000
    254       8.3354      0.00000
    255       8.3497      0.00000
    256       8.3497      0.00000
    257       9.2605      0.00000
    258       9.6438      0.00000
    259       9.6438      0.00000
    260       9.9794      0.00000
    261      10.0982      0.00000
    262      10.2138      0.00000
    263      10.2138      0.00000
    264      10.3103      0.00000
    265      10.3600      0.00000
    266      10.3600      0.00000
    267      10.5343      0.00000
    268      10.8775      0.00000
    269      10.8775      0.00000
    270      10.9571      0.00000
    271      10.9571      0.00000
    272      11.1868      0.00000
    273      11.3762      0.00000
    274      11.3762      0.00000
    275      11.6582      0.00000
    276      11.6582      0.00000
    277      11.7089      0.00000
    278      11.7608      0.00000
    279      11.8526      0.00000
    280      11.9956      0.00000
    281      12.1089      0.00000
    282      12.1089      0.00000
    283      12.1194      0.00000
    284      12.1194      0.00000
    285      12.3872      0.00000
    286      12.4353      0.00000
    287      12.6784      0.00000
    288      12.6784      0.00000
    289      12.8261      0.00000
    290      12.8261      0.00000
    291      13.3684      0.00000
    292      13.4218      0.00000
    293      13.4218      0.00000
    294      13.4319      0.00000
    295      13.4319      0.00000
    296      13.4693      0.00000
    297      13.5378      0.00000
    298      13.6065      0.00000
    299      13.6152      0.00000
    300      13.7278      0.00000
    301      13.7278      0.00000
    302      13.7338      0.00000
    303      13.7338      0.00000
    304      13.8803      0.00000
    305      13.8803      0.00000
    306      14.0192      0.00000
    307      14.1567      0.00000
    308      14.5784      0.00000
    309      14.5784      0.00000
    310      14.6339      0.00000
    311      14.6689      0.00000
    312      14.6689      0.00000
    313      14.6880      0.00000
    314      14.6880      0.00000
    315      14.7246      0.00000
    316      14.7246      0.00000
    317      14.8704      0.00000
    318      14.8727      0.00000
    319      14.9824      0.00000
    320      14.9824      0.00000
    321      15.0262      0.00000
    322      15.1400      0.00000
    323      15.2417      0.00000
    324      15.2417      0.00000
    325      15.3069      0.00000
    326      15.3102      0.00000
    327      15.3102      0.00000
    328      15.5326      0.00000
    329      15.6199      0.00000
    330      15.6515      0.00000
    331      15.6515      0.00000
    332      15.6820      0.00000
    333      15.6820      0.00000
    334      15.9791      0.00000
    335      15.9862      0.00000
    336      15.9862      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.503  14.495  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 14.495  24.709  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.732   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.732   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.732
 -0.001  -0.001   5.732   0.000   0.000  16.470   0.001   0.000
 -0.001  -0.001   0.000   5.732   0.000   0.001  16.470   0.000
 -0.001  -0.001   0.000   0.000   5.732   0.000   0.000  16.470
 pseudopotential strength for first ion, spin component:           2
  8.502  14.493  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 14.493  24.707  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.000  -0.001   5.731   0.000   0.000  16.468   0.000   0.000
 -0.000  -0.001   0.000   5.731   0.000   0.000  16.468   0.000
 -0.001  -0.001   0.000   0.000   5.731   0.000   0.000  16.468
 total augmentation occupancy for first ion, spin component:           1
  3.680  -1.023   0.014   0.014   0.010  -0.002  -0.002  -0.001
 -1.023   0.339  -0.004  -0.004   0.001   0.000   0.000   0.000
  0.014  -0.004   1.213  -0.027  -0.022  -0.086   0.002   0.002
  0.014  -0.004  -0.027   1.213  -0.022   0.002  -0.086   0.002
  0.010   0.001  -0.022  -0.022   1.222   0.002   0.002  -0.087
 -0.002   0.000  -0.086   0.002   0.002   0.007  -0.000  -0.000
 -0.002   0.000   0.002  -0.086   0.002  -0.000   0.007  -0.000
 -0.001   0.000   0.002   0.002  -0.087  -0.000  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.020  -0.008  -0.003  -0.003   0.001   0.000   0.000  -0.000
 -0.008   0.004  -0.001  -0.001   0.001   0.000   0.000  -0.000
 -0.003  -0.001   0.009   0.002  -0.004  -0.000  -0.000   0.000
 -0.003  -0.001   0.002   0.009  -0.004  -0.000  -0.000   0.000
  0.001   0.001  -0.004  -0.004   0.011   0.000   0.000  -0.001
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.388   0.359   0.000   0.747
    2        0.388   0.359   0.000   0.747
    3        0.387   0.360   0.000   0.747
    4        0.388   0.360   0.000   0.748
    5        0.388   0.360   0.000   0.748
    6        0.387   0.360   0.000   0.747
    7        0.382   0.315   0.000   0.697
    8        0.422   6.533   7.372  14.327
    9        0.420   6.521   7.391  14.331
   10        0.420   6.521   7.387  14.328
   11        0.416   6.516   7.424  14.356
   12        0.393   6.455   7.380  14.229
   13        0.420   6.521   7.387  14.328
   14        0.422   6.532   7.422  14.376
   15        0.419   6.521   7.478  14.418
   16        0.420   6.521   7.391  14.331
   17        0.421   6.532   7.444  14.398
   18        0.422   6.533   7.372  14.327
   19        0.392   6.460   7.379  14.231
   20        0.422   6.532   7.422  14.376
   21        0.421   6.532   7.444  14.398
   22        0.419   6.521   7.478  14.418
   23        0.391   6.464   7.458  14.313
   24        1.343   2.342   0.000   3.686
   25        1.328   2.385   0.000   3.713
   26        1.358   2.300   0.000   3.658
   27        1.327   2.379   0.000   3.706
   28        1.342   2.337   0.000   3.679
   29        1.328   2.384   0.000   3.712
   30        1.344   2.361   0.000   3.704
   31        1.358   2.300   0.000   3.658
   32        1.326   2.388   0.000   3.714
   33        1.327   2.389   0.000   3.715
   34        1.326   2.388   0.000   3.714
   35        1.328   2.387   0.000   3.715
   36        1.327   2.379   0.000   3.706
   37        1.343   2.342   0.000   3.686
   38        1.329   2.386   0.000   3.715
   39        1.326   2.388   0.000   3.714
   40        1.328   2.384   0.000   3.712
   41        1.327   2.388   0.000   3.715
   42        1.327   2.389   0.000   3.716
   43        1.342   2.337   0.000   3.679
   44        1.328   2.387   0.000   3.715
   45        1.326   2.388   0.000   3.714
   46        1.328   2.394   0.000   3.722
   47        1.327   2.389   0.000   3.716
   48        1.328   2.394   0.000   3.722
   49        1.327   2.388   0.000   3.715
   50        1.328   2.385   0.000   3.713
   51        1.327   2.389   0.000   3.715
   52        1.344   2.361   0.000   3.704
   53        1.329   2.386   0.000   3.715
   54        1.328   2.394   0.000   3.722
   55        1.328   2.394   0.000   3.722
--------------------------------------------------
tot         51.981 182.672 118.628 353.281
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.002   0.003   0.000   0.005
    2        0.002   0.003   0.000   0.005
    3        0.001   0.003   0.000   0.004
    4        0.002   0.004   0.000   0.006
    5        0.002   0.004   0.000   0.006
    6        0.001   0.003   0.000   0.004
    7        0.019   0.027   0.000   0.046
    8       -0.000   0.000   0.015   0.015
    9       -0.000   0.000   0.037   0.037
   10       -0.000   0.000   0.050   0.050
   11        0.001   0.001   0.258   0.260
   12        0.004   0.005   0.556   0.564
   13       -0.000   0.000   0.050   0.050
   14       -0.000  -0.000   0.023   0.022
   15       -0.000   0.000   0.066   0.066
   16       -0.000   0.000   0.037   0.037
   17       -0.000  -0.000   0.040   0.039
   18       -0.000   0.000   0.015   0.015
   19        0.004   0.007   0.553   0.563
   20       -0.000  -0.000   0.023   0.022
   21       -0.000  -0.000   0.040   0.039
   22       -0.000   0.000   0.066   0.066
   23        0.004   0.008   0.646   0.658
   24        0.006   0.007   0.000   0.014
   25        0.003  -0.002   0.000   0.000
   26        0.000  -0.005   0.000  -0.004
   27        0.003  -0.006   0.000  -0.003
   28        0.005   0.004   0.000   0.009
   29        0.003  -0.002   0.000   0.001
   30        0.007   0.023   0.000   0.029
   31        0.000  -0.005   0.000  -0.004
   32        0.002  -0.005   0.000  -0.003
   33        0.002  -0.006   0.000  -0.004
   34        0.002  -0.005   0.000  -0.003
   35        0.001  -0.000   0.000   0.001
   36        0.003  -0.006   0.000  -0.003
   37        0.006   0.007   0.000   0.014
   38        0.001  -0.001   0.000   0.000
   39        0.002  -0.005   0.000  -0.003
   40        0.003  -0.002   0.000   0.001
   41        0.001  -0.000   0.000   0.000
   42        0.003  -0.006   0.000  -0.003
   43        0.005   0.004   0.000   0.009
   44        0.001  -0.000   0.000   0.001
   45        0.002  -0.005   0.000  -0.003
   46        0.003  -0.002   0.000   0.001
   47        0.003  -0.006   0.000  -0.003
   48        0.003  -0.003   0.000   0.000
   49        0.001  -0.000   0.000   0.000
   50        0.003  -0.002   0.000   0.000
   51        0.002  -0.006   0.000  -0.004
   52        0.007   0.023   0.000   0.029
   53        0.001  -0.001   0.000   0.000
   54        0.003  -0.003   0.000   0.000
   55        0.003  -0.002   0.000   0.001
--------------------------------------------------
tot          0.130   0.046   2.473   2.649
 
    CHARGE:  cpu time    0.5117: real time    0.5149
    FORLOC:  cpu time    0.0125: real time    0.0125
    FORNL :  cpu time    2.0910: real time    2.1053
    STRESS:  cpu time    6.1718: real time    6.2095
    FORCOR:  cpu time    0.0870: real time    0.0875
    FORHAR:  cpu time    0.0204: real time    0.0205
    MIXING:  cpu time    0.0031: real time    0.0031
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1269.90712  1269.90712  1269.90712
  Ewald   -9888.02650 -9888.02650 -9888.02650   316.58430  -316.58430   316.58430
  Hartree  7589.67456  7589.67456  7589.67456   206.04955  -206.04955   206.04955
  E(xc)   -2320.53883 -2320.53883 -2320.53883     0.18713    -0.18713     0.18713
  Local   -5081.59283 -5081.59283 -5081.59283  -516.31181   516.31181  -516.31181
  n-local  1920.92812  1925.86056  1930.65535     0.81403    -0.32981     0.47175
  augment  1768.74377  1768.74377  1768.74377    -1.73970     1.73970    -1.73970
  Kinetic  4724.00029  4739.96113  4744.66656    -6.69807     8.08268    -7.54395
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.19130     0.19130     0.19130    -2.13356     2.13356    -2.13356
  in kB       0.34614     0.34614     0.34614    -3.86039     3.86039    -3.86039
  external pressure =        0.35 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      885.49
      direct lattice vectors                 reciprocal lattice vectors
     9.602725095  0.000000000  0.000000000     0.104137106  0.000000000  0.000000000
     0.000000000  9.602725095  0.000000000     0.000000000  0.104137106  0.000000000
     0.000000000  0.000000000  9.602725095     0.000000000  0.000000000  0.104137106

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.217E+01 -.145E+01 -.145E+01   0.238E+01 0.163E+01 0.163E+01   -.214E+00 -.177E+00 -.177E+00   -.107E-03 -.682E-04 -.682E-04
   0.217E+01 0.145E+01 0.145E+01   -.238E+01 -.163E+01 -.163E+01   0.214E+00 0.177E+00 0.177E+00   0.107E-03 0.682E-04 0.682E-04
   0.145E+01 -.145E+01 0.217E+01   -.163E+01 0.163E+01 -.238E+01   0.177E+00 -.177E+00 0.214E+00   0.682E-04 -.682E-04 0.107E-03
   0.145E+01 0.217E+01 -.145E+01   -.163E+01 -.238E+01 0.163E+01   0.177E+00 0.214E+00 -.177E+00   0.682E-04 0.107E-03 -.682E-04
   -.145E+01 -.217E+01 0.145E+01   0.163E+01 0.238E+01 -.163E+01   -.177E+00 -.214E+00 0.177E+00   -.682E-04 -.107E-03 0.682E-04
   -.145E+01 0.145E+01 -.217E+01   0.163E+01 -.163E+01 0.238E+01   -.177E+00 0.177E+00 -.214E+00   -.682E-04 0.682E-04 -.107E-03
   -.133E-12 0.807E-12 -.105E-11   0.411E-14 -.555E-15 0.142E-13   0.454E-27 -.783E-27 0.944E-28   -.177E-12 0.410E-12 0.305E-12
   0.818E-07 0.249E+02 -.249E+02   0.152E-12 -.236E+02 0.236E+02   0.193E-18 -.130E+01 0.130E+01   -.189E-11 -.228E-03 0.228E-03
   -.372E+02 -.168E+02 0.372E+02   0.373E+02 0.142E+02 -.373E+02   -.132E+00 0.260E+01 0.132E+00   -.611E-03 -.149E-03 0.611E-03
   0.372E+02 -.372E+02 0.168E+02   -.373E+02 0.373E+02 -.142E+02   0.132E+00 -.132E+00 -.260E+01   0.611E-03 -.611E-03 0.149E-03
   -.951E-11 0.409E-10 0.565E-11   0.597E-13 0.266E-14 -.146E-12   0.137E-25 -.447E-26 -.116E-25   -.115E-11 -.370E-13 -.189E-11
   0.318E-11 -.750E-12 0.196E-10   0.369E-13 -.591E-13 0.391E-13   0.183E-25 0.382E-25 0.590E-26   0.140E-11 0.109E-11 -.163E-11
   -.372E+02 0.372E+02 -.168E+02   0.373E+02 -.373E+02 0.142E+02   -.132E+00 0.132E+00 0.260E+01   -.611E-03 0.611E-03 -.149E-03
   -.249E+02 0.567E-07 -.249E+02   0.236E+02 -.375E-13 0.236E+02   0.130E+01 0.120E-19 0.130E+01   0.228E-03 0.857E-12 0.228E-03
   0.168E+02 0.372E+02 0.372E+02   -.142E+02 -.373E+02 -.373E+02   -.260E+01 0.132E+00 0.132E+00   0.149E-03 0.611E-03 0.611E-03
   0.372E+02 0.168E+02 -.372E+02   -.373E+02 -.142E+02 0.373E+02   0.132E+00 -.260E+01 -.132E+00   0.611E-03 0.149E-03 -.611E-03
   -.249E+02 -.249E+02 0.139E-04   0.236E+02 0.236E+02 -.213E-13   0.130E+01 0.130E+01 -.347E-18   0.228E-03 0.228E-03 -.363E-12
   -.818E-07 -.249E+02 0.249E+02   0.200E-12 0.236E+02 -.236E+02   0.190E-18 0.130E+01 -.130E+01   0.594E-12 0.228E-03 -.228E-03
   0.326E-11 0.332E-11 0.173E-10   -.249E-13 0.163E-12 0.286E-12   -.153E-25 -.126E-26 0.125E-25   -.129E-11 -.281E-11 0.349E-11
   0.249E+02 -.567E-07 0.249E+02   -.236E+02 -.693E-13 -.236E+02   -.130E+01 -.429E-19 -.130E+01   -.228E-03 0.341E-11 -.228E-03
   0.249E+02 0.249E+02 -.139E-04   -.236E+02 -.236E+02 -.782E-13   -.130E+01 -.130E+01 0.114E-18   -.228E-03 -.228E-03 0.750E-11
   -.168E+02 -.372E+02 -.372E+02   0.142E+02 0.373E+02 0.373E+02   0.260E+01 -.132E+00 -.132E+00   -.149E-03 -.611E-03 -.611E-03
   0.776E-11 0.305E-10 0.349E-10   0.515E-13 -.906E-13 -.171E-12   0.192E-26 -.748E-26 -.220E-26   0.117E-11 0.213E-11 0.177E-11
   -.211E+03 -.158E+03 0.211E+03   0.213E+03 0.159E+03 -.213E+03   -.207E+01 -.697E+00 0.207E+01   -.291E-04 0.214E-03 0.291E-04
   0.194E+03 -.194E+03 0.199E+03   -.194E+03 0.194E+03 -.199E+03   0.433E-01 -.433E-01 -.169E+00   -.125E-03 0.125E-03 0.715E-03
   0.220E+03 -.220E+03 -.220E+03   -.223E+03 0.223E+03 0.223E+03   0.330E+01 -.330E+01 -.330E+01   0.225E-03 -.225E-03 -.225E-03
   -.199E+03 -.194E+03 -.194E+03   0.199E+03 0.194E+03 0.194E+03   0.169E+00 -.433E-01 -.433E-01   -.715E-03 0.125E-03 0.125E-03
   -.211E+03 0.211E+03 -.158E+03   0.213E+03 -.213E+03 0.159E+03   -.207E+01 0.207E+01 -.697E+00   -.291E-04 0.291E-04 0.214E-03
   0.194E+03 0.199E+03 -.194E+03   -.194E+03 -.199E+03 0.194E+03   0.433E-01 -.169E+00 -.433E-01   -.125E-03 0.715E-03 0.125E-03
   0.158E+03 0.211E+03 0.211E+03   -.159E+03 -.213E+03 -.213E+03   0.697E+00 0.207E+01 0.207E+01   -.214E-03 0.291E-04 0.291E-04
   -.220E+03 0.220E+03 0.220E+03   0.223E+03 -.223E+03 -.223E+03   -.330E+01 0.330E+01 0.330E+01   -.225E-03 0.225E-03 0.225E-03
   -.183E+03 -.178E+03 0.193E+03   0.183E+03 0.178E+03 -.193E+03   -.503E-01 0.291E+00 -.315E+00   0.258E-04 0.496E-03 -.202E-04
   -.178E+03 -.193E+03 -.183E+03   0.178E+03 0.193E+03 0.183E+03   0.291E+00 0.315E+00 -.503E-01   0.496E-03 0.202E-04 0.258E-04
   -.183E+03 0.193E+03 -.178E+03   0.183E+03 -.193E+03 0.178E+03   -.503E-01 -.315E+00 0.291E+00   0.258E-04 -.202E-04 0.496E-03
   -.185E+03 0.189E+03 0.185E+03   0.186E+03 -.188E+03 -.186E+03   -.211E+00 -.701E+00 0.211E+00   0.190E-03 0.432E-04 -.190E-03
   0.199E+03 0.194E+03 0.194E+03   -.199E+03 -.194E+03 -.194E+03   -.169E+00 0.433E-01 0.433E-01   0.715E-03 -.125E-03 -.125E-03
   0.211E+03 0.158E+03 -.211E+03   -.213E+03 -.159E+03 0.213E+03   0.207E+01 0.697E+00 -.207E+01   0.291E-04 -.214E-03 -.291E-04
   0.189E+03 -.185E+03 -.185E+03   -.188E+03 0.186E+03 0.186E+03   -.701E+00 -.211E+00 -.211E+00   0.432E-04 0.190E-03 0.190E-03
   0.183E+03 -.193E+03 0.178E+03   -.183E+03 0.193E+03 -.178E+03   0.503E-01 0.315E+00 -.291E+00   -.258E-04 0.202E-04 -.496E-03
   -.194E+03 -.199E+03 0.194E+03   0.194E+03 0.199E+03 -.194E+03   -.433E-01 0.169E+00 0.433E-01   0.125E-03 -.715E-03 -.125E-03
   -.185E+03 0.185E+03 0.189E+03   0.186E+03 -.186E+03 -.188E+03   -.211E+00 0.211E+00 -.701E+00   0.190E-03 -.190E-03 0.432E-04
   0.178E+03 0.183E+03 0.193E+03   -.178E+03 -.183E+03 -.193E+03   -.291E+00 0.503E-01 -.315E+00   -.496E-03 -.258E-04 -.202E-04
   0.211E+03 -.211E+03 0.158E+03   -.213E+03 0.213E+03 -.159E+03   0.207E+01 -.207E+01 0.697E+00   0.291E-04 -.291E-04 -.214E-03
   0.185E+03 -.189E+03 -.185E+03   -.186E+03 0.188E+03 0.186E+03   0.211E+00 0.701E+00 -.211E+00   -.190E-03 -.432E-04 0.190E-03
   0.183E+03 0.178E+03 -.193E+03   -.183E+03 -.178E+03 0.193E+03   0.503E-01 -.291E+00 0.315E+00   -.258E-04 -.496E-03 0.202E-04
   -.193E+03 0.183E+03 -.178E+03   0.193E+03 -.183E+03 0.178E+03   0.315E+00 0.503E-01 0.291E+00   0.202E-04 -.258E-04 0.496E-03
   -.178E+03 -.183E+03 -.193E+03   0.178E+03 0.183E+03 0.193E+03   0.291E+00 -.503E-01 0.315E+00   0.496E-03 0.258E-04 0.202E-04
   -.193E+03 -.178E+03 0.183E+03   0.193E+03 0.178E+03 -.183E+03   0.315E+00 0.291E+00 0.503E-01   0.202E-04 0.496E-03 -.258E-04
   0.185E+03 -.185E+03 -.189E+03   -.186E+03 0.186E+03 0.188E+03   0.211E+00 -.211E+00 0.701E+00   -.190E-03 0.190E-03 -.432E-04
   -.194E+03 0.194E+03 -.199E+03   0.194E+03 -.194E+03 0.199E+03   -.433E-01 0.433E-01 0.169E+00   0.125E-03 -.125E-03 -.715E-03
   0.178E+03 0.193E+03 0.183E+03   -.178E+03 -.193E+03 -.183E+03   -.291E+00 -.315E+00 0.503E-01   -.496E-03 -.202E-04 -.258E-04
   -.158E+03 -.211E+03 -.211E+03   0.159E+03 0.213E+03 0.213E+03   -.697E+00 -.207E+01 -.207E+01   0.214E-03 -.291E-04 -.291E-04
   -.189E+03 0.185E+03 0.185E+03   0.188E+03 -.186E+03 -.186E+03   0.701E+00 0.211E+00 0.211E+00   -.432E-04 -.190E-03 -.190E-03
   0.193E+03 0.178E+03 -.183E+03   -.193E+03 -.178E+03 0.183E+03   -.315E+00 -.291E+00 -.503E-01   -.202E-04 -.496E-03 0.258E-04
   0.193E+03 -.183E+03 0.178E+03   -.193E+03 0.183E+03 -.178E+03   -.315E+00 -.503E-01 -.291E+00   -.202E-04 0.258E-04 -.496E-03
 -----------------------------------------------------------------------------------------------
   0.391E-10 0.309E-09 0.355E-09   -.853E-13 0.853E-13 -.199E-12   -.389E-15 -.347E-15 -.333E-15   -.183E-11 0.243E-11 0.452E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02136      0.01078      0.01078        -0.002513     -0.002656     -0.002656
      2.37932      7.19126      7.19126         0.002513      0.002656      0.002656
      4.79058      0.01078      4.78000         0.002656     -0.002656      0.002513
      4.79058      4.78000      0.01078         0.002656      0.002513     -0.002656
      7.21283      2.42205      7.19126        -0.002656     -0.002513      0.002656
      7.21283      7.19126      2.42205        -0.002656      0.002656     -0.002513
      1.20034      3.60102      3.60102         0.000000      0.000000      0.000000
      1.20034      1.18936      6.01268         0.000000      0.004715     -0.004715
      8.37817      8.38602      6.02592         0.003412      0.014853     -0.003412
      3.62524      1.17612      8.41875        -0.003412      0.003412     -0.014853
      6.00170      8.40238      8.40238         0.000000      0.000000      0.000000
      1.20034      3.60102      8.40238         0.000000      0.000000      0.000000
      8.37817      6.02592      8.38602         0.003412     -0.003412      0.014853
      3.61200      3.60102      6.01268        -0.004715      0.000000     -0.004715
      6.01807      6.02592      6.02592        -0.014853     -0.003412     -0.003412
      3.62524      8.41875      1.17612        -0.003412     -0.014853      0.003412
      3.61200      6.01268      3.60102        -0.004715     -0.004715      0.000000
      1.20034      6.01268      1.18936         0.000000     -0.004715      0.004715
      1.20034      8.40238      3.60102         0.000000      0.000000      0.000000
      8.39140      3.60102      1.18936         0.004715      0.000000      0.004715
      8.39140      1.18936      3.60102         0.004715      0.004715      0.000000
      5.98534      1.17612      1.17612         0.014853      0.003412      0.003412
      6.00170      3.60102      3.60102         0.000000      0.000000      0.000000
      1.03267      1.17934      3.76869         0.001283      0.006347     -0.001283
      6.12385      8.28024      6.13666         0.000460     -0.000460      0.010120
      3.75921      1.04216      1.04216        -0.000786      0.000786      0.000786
      8.26742      8.28024      8.28024        -0.010120     -0.000460     -0.000460
      1.03267      3.76869      1.17934         0.001283     -0.001283      0.006347
      6.12385      6.13666      8.28024         0.000460      0.010120     -0.000460
      3.62203      3.76869      3.76869        -0.006347     -0.001283     -0.001283
      8.24420      6.15989      6.15989         0.000786     -0.000786     -0.000786
      1.05578      5.86358      8.52140        -0.005182     -0.002709      0.003755
      3.46290      8.28337      3.45646        -0.002709     -0.003755     -0.005182
      1.05578      8.52140      5.86358        -0.005182      0.003755     -0.002709
      3.47202      6.12522      1.32934        -0.001249     -0.008439      0.001249
      3.73598      8.52453      8.52453         0.010120      0.000460      0.000460
      1.36801      6.02271      3.43335        -0.001283     -0.006347      0.001283
      3.72454      5.87270      5.87270        -0.008439     -0.001249     -0.001249
      1.34490      8.28337      1.33847         0.005182     -0.003755      0.002709
      5.87956      1.06538      8.52453        -0.000460     -0.010120      0.000460
      3.47202      1.32934      6.12522        -0.001249      0.001249     -0.008439
      8.54051      3.74558      8.52140         0.002709      0.005182      0.003755
      1.36801      3.43335      6.02271        -0.001283      0.001283     -0.006347
      8.53138      1.07682      5.87270         0.001249      0.008439     -0.001249
      1.34490      1.33847      8.28337         0.005182      0.002709     -0.003755
      5.88269      3.74558      5.86358        -0.003755      0.005182     -0.002709
      3.46290      3.45646      8.28337        -0.002709     -0.005182     -0.003755
      5.88269      5.86358      3.74558        -0.003755     -0.002709      0.005182
      8.53138      5.87270      1.07682         0.001249     -0.001249      0.008439
      5.87956      8.52453      1.06538        -0.000460      0.000460     -0.010120
      8.54051      8.52140      3.74558         0.002709      0.003755      0.005182
      8.38138      3.43335      3.43335         0.006347      0.001283      0.001283
      8.27886      1.32934      1.32934         0.008439      0.001249      0.001249
      6.12072      1.33847      3.45646         0.003755      0.002709     -0.005182
      6.12072      3.45646      1.33847         0.003755     -0.005182      0.002709
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.99186796 eV

  energy  without entropy=     -299.99186796  energy(sigma->0) =     -299.99186796
 
 d Force = 0.5687198E-04[ 0.745E-05, 0.106E-03]  d Energy =-0.2723443E-03 0.329E-03
 d Force = 0.1096143E+01[ 0.109E+01, 0.110E+01]  d Ewald  = 0.1096143E+01-0.110E-06


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


    POTLOK:  cpu time    0.1016: real time    0.1022


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




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


    WAVPRE:  cpu time    0.0200: real time    0.0221
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.9022: real time    0.9077
     LOOP+:  cpu time  103.1442: real time  103.8594


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


    POTLOK:  cpu time    0.0917: real time    0.1008
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   11.9352: real time   12.0091
 BZINTS: Fermi energy:  6.934111;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329444
       DOS:  cpu time    0.0057: real time    0.0057
    CHARGE:  cpu time    0.5119: real time    0.5150
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time   12.5598: real time   12.6461

 eigenvalue-minimisations  :  7680
 total energy-change (2. order) : 0.3093706E-02  (-0.7861442E-02)
 number of electron     452.9999798 magnetization       3.0499501
 augmentation part      132.0093088 magnetization       2.0228903

 Broyden mixing:
  rms(total) = 0.15430E-01    rms(broyden)= 0.15319E-01
  rms(prec ) = 0.16157E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.78985651
  -Hartree energ DENC   =    -22770.06999249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60597207
  PAW double counting   =     63243.99818058   -66088.27680948
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.46225747
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98878125 eV

  energy without entropy =     -299.98878125  energy(sigma->0) =     -299.98878125


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.0961
    SETDIJ:  cpu time    0.0128: real time    0.0129
     EDDAV:  cpu time    9.5665: real time    9.6292
 BZINTS: Fermi energy:  6.934327;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329290
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5095: real time    0.5134
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time   10.1900: real time   10.2584

 eigenvalue-minimisations  :  6000
 total energy-change (2. order) :-0.3009909E-02  (-0.3192489E-02)
 number of electron     452.9999798 magnetization       3.0509505
 augmentation part      132.0054447 magnetization       2.0241749

 Broyden mixing:
  rms(total) = 0.78570E-02    rms(broyden)= 0.78514E-02
  rms(prec ) = 0.86911E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7376
  0.7376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.78985651
  -Hartree energ DENC   =    -22770.17146330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60884670
  PAW double counting   =     63245.34798311   -66089.64299766
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.35028556
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99179116 eV

  energy without entropy =     -299.99179116  energy(sigma->0) =     -299.99179116


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.0974
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time   11.8401: real time   11.9145
 BZINTS: Fermi energy:  6.933817;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329130
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5085: real time    0.5121
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   12.4634: real time   12.5443

 eigenvalue-minimisations  :  7584
 total energy-change (2. order) : 0.3908179E-04  (-0.3453507E-04)
 number of electron     452.9999797 magnetization       3.0516744
 augmentation part      132.0110674 magnetization       2.0223365

 Broyden mixing:
  rms(total) = 0.81959E-02    rms(broyden)= 0.81934E-02
  rms(prec ) = 0.10770E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5018
  0.6725  0.3311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.78985651
  -Hartree energ DENC   =    -22770.02766754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60399091
  PAW double counting   =     63245.33411263   -66089.59871895
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.51959468
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99175207 eV

  energy without entropy =     -299.99175207  energy(sigma->0) =     -299.99175207


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.0970
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    9.9430: real time   10.0036
 BZINTS: Fermi energy:  6.934133;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329361
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5094: real time    0.5124
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   10.5677: real time   10.6335

 eigenvalue-minimisations  :  6192
 total energy-change (2. order) :-0.1060118E-03  (-0.2269735E-04)
 number of electron     452.9999798 magnetization       3.0529160
 augmentation part      132.0087075 magnetization       2.0268134

 Broyden mixing:
  rms(total) = 0.63406E-02    rms(broyden)= 0.63368E-02
  rms(prec ) = 0.80016E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7667
  1.0681  1.0681  0.1639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.78985651
  -Hartree energ DENC   =    -22770.10005763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60608082
  PAW double counting   =     63245.37490160   -66089.65189701
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.43701141
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99185809 eV

  energy without entropy =     -299.99185809  energy(sigma->0) =     -299.99185809


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.0972
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time    9.5525: real time    9.6139
 BZINTS: Fermi energy:  6.934339;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.328850
       DOS:  cpu time    0.0048: real time    0.0049
    CHARGE:  cpu time    0.5076: real time    0.5106
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   10.1752: real time   10.2423

 eigenvalue-minimisations  :  5904
 total energy-change (2. order) : 0.4689790E-03  (-0.1691443E-04)
 number of electron     452.9999798 magnetization       3.0540833
 augmentation part      132.0014820 magnetization       2.0253194

 Broyden mixing:
  rms(total) = 0.69720E-02    rms(broyden)= 0.69693E-02
  rms(prec ) = 0.95789E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7329
  1.2651  1.2651  0.2503  0.1508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.78985651
  -Hartree energ DENC   =    -22770.28595958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.61104683
  PAW double counting   =     63245.49185237   -66089.80360902
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.22084526
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99138911 eV

  energy without entropy =     -299.99138911  energy(sigma->0) =     -299.99138911


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.0970
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    9.1937: real time    9.2527
 BZINTS: Fermi energy:  6.934458;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329310
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5106: real time    0.5138
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    9.8197: real time    9.8840

 eigenvalue-minimisations  :  5616
 total energy-change (2. order) :-0.4236041E-03  (-0.1209819E-04)
 number of electron     452.9999798 magnetization       3.0550123
 augmentation part      132.0043403 magnetization       2.0274670

 Broyden mixing:
  rms(total) = 0.24487E-02    rms(broyden)= 0.24451E-02
  rms(prec ) = 0.30838E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  1.8829  1.1347  0.6071  0.2081  0.1490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.78985651
  -Hartree energ DENC   =    -22770.20593602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60871819
  PAW double counting   =     63245.31468081   -66089.61344562
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.31195563
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99181271 eV

  energy without entropy =     -299.99181271  energy(sigma->0) =     -299.99181271


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.0974
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    7.8826: real time    7.9312
 BZINTS: Fermi energy:  6.933666;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329024
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    0.5095: real time    0.5127
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    8.5074: real time    8.5622

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.2164993E-03  (-0.2455814E-05)
 number of electron     452.9999798 magnetization       3.0559633
 augmentation part      132.0121965 magnetization       2.0276984

 Broyden mixing:
  rms(total) = 0.16850E-02    rms(broyden)= 0.16842E-02
  rms(prec ) = 0.22274E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8121
  2.3197  1.0440  0.8345  0.3225  0.2035  0.1486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.78985651
  -Hartree energ DENC   =    -22769.99923371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60284711
  PAW double counting   =     63244.96628399   -66089.22841868
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.54920047
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99159621 eV

  energy without entropy =     -299.99159621  energy(sigma->0) =     -299.99159621


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0966
    SETDIJ:  cpu time    0.0127: real time    0.0128
     EDDAV:  cpu time    6.6815: real time    6.7233
 BZINTS: Fermi energy:  6.934060;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329205
       DOS:  cpu time    0.0052: real time    0.0053
    CHARGE:  cpu time    0.5087: real time    0.5120
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    7.3070: real time    7.3530

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.8463812E-04  (-0.9911307E-06)
 number of electron     452.9999798 magnetization       3.0561141
 augmentation part      132.0084582 magnetization       2.0279217

 Broyden mixing:
  rms(total) = 0.95912E-03    rms(broyden)= 0.95846E-03
  rms(prec ) = 0.13440E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7447
  2.3637  1.0211  0.8201  0.3874  0.1488  0.2007  0.2709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.78985651
  -Hartree energ DENC   =    -22770.10392932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60590430
  PAW double counting   =     63245.09248082   -66089.37319418
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.42906802
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99168085 eV

  energy without entropy =     -299.99168085  energy(sigma->0) =     -299.99168085


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.0972
    SETDIJ:  cpu time    0.0131: real time    0.0132
     EDDAV:  cpu time    6.2036: real time    6.2435
 BZINTS: Fermi energy:  6.934061;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329073
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5106: real time    0.5137
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    6.8294: real time    6.8756

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.4909271E-04  (-0.3875781E-06)
 number of electron     452.9999798 magnetization       3.0566061
 augmentation part      132.0079488 magnetization       2.0283347

 Broyden mixing:
  rms(total) = 0.55812E-03    rms(broyden)= 0.55756E-03
  rms(prec ) = 0.70738E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7438
  2.4349  0.9578  0.8560  0.8560  0.3265  0.2038  0.1486  0.1666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.78985651
  -Hartree energ DENC   =    -22770.11507646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60620470
  PAW double counting   =     63245.15203621   -66089.43480265
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.41611911
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99163176 eV

  energy without entropy =     -299.99163176  energy(sigma->0) =     -299.99163176


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0915: real time    0.0974
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    6.2325: real time    6.2722
 BZINTS: Fermi energy:  6.934057;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329098
       DOS:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    6.3417: real time    6.3873

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.2617177E-05  (-0.7777461E-07)
 number of electron     452.9999798 magnetization       3.0566061
 augmentation part      132.0079488 magnetization       2.0283347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.78985651
  -Hartree energ DENC   =    -22770.11139385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60607318
  PAW double counting   =     63245.34111747   -66089.62319286
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.42036387
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.99163437 eV

  energy without entropy =     -299.99163437  energy(sigma->0) =     -299.99163437


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406  0.9804  0.9698
  (the norm of the test charge is              1.0000)
       1 -74.4641       2 -74.4641       3 -74.4641       4 -74.4641       5 -74.4641
       6 -74.4641       7 -74.1128       8 -66.6276       9 -66.6041      10 -66.6041
      11 -66.6949      12 -66.3699      13 -66.6041      14 -66.6276      15 -66.6041
      16 -66.6041      17 -66.6276      18 -66.6276      19 -66.3699      20 -66.6276
      21 -66.6276      22 -66.6041      23 -66.3699      24 -85.2196      25 -85.6405
      26 -85.1263      27 -85.6405      28 -85.2196      29 -85.6405      30 -85.2196
      31 -85.1263      32 -85.4820      33 -85.4820      34 -85.4820      35 -85.5165
      36 -85.6405      37 -85.2196      38 -85.5165      39 -85.4820      40 -85.6405
      41 -85.5165      42 -85.4820      43 -85.2196      44 -85.5165      45 -85.4820
      46 -85.4820      47 -85.4820      48 -85.4820      49 -85.5165      50 -85.6405
      51 -85.4820      52 -85.2196      53 -85.5165      54 -85.4820      55 -85.4820
 
 
 
 E-fermi :   6.9341     XC(G=0): -10.6592     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.8910      1.00000
      2     -51.8910      1.00000
      3     -51.8371      1.00000
      4     -51.7809      1.00000
      5     -51.7809      1.00000
      6     -51.7808      1.00000
      7     -51.7776      1.00000
      8     -51.7776      1.00000
      9     -51.7776      1.00000
     10     -51.6850      1.00000
     11     -51.6840      1.00000
     12     -51.6840      1.00000
     13     -51.6819      1.00000
     14     -51.6819      1.00000
     15     -51.6808      1.00000
     16     -51.6766      1.00000
     17     -51.6766      1.00000
     18     -51.6766      1.00000
     19     -51.6766      1.00000
     20     -51.6756      1.00000
     21     -51.6751      1.00000
     22     -51.6747      1.00000
     23     -51.6746      1.00000
     24     -51.6736      1.00000
     25     -51.6736      1.00000
     26     -51.6733      1.00000
     27     -51.6728      1.00000
     28     -51.6728      1.00000
     29     -51.6721      1.00000
     30     -51.6705      1.00000
     31     -51.6705      1.00000
     32     -51.6704      1.00000
     33     -51.6704      1.00000
     34     -51.6608      1.00000
     35     -51.6605      1.00000
     36     -51.6605      1.00000
     37     -51.6603      1.00000
     38     -51.6603      1.00000
     39     -51.6601      1.00000
     40     -51.6334      1.00000
     41     -51.6334      1.00000
     42     -51.6328      1.00000
     43     -51.6328      1.00000
     44     -51.6328      1.00000
     45     -51.6328      1.00000
     46     -51.6181      1.00000
     47     -51.6181      1.00000
     48     -51.6180      1.00000
     49      -8.7713      1.00000
     50      -7.9631      1.00000
     51      -7.8900      1.00000
     52      -7.8900      1.00000
     53      -7.8636      1.00000
     54      -7.7930      1.00000
     55      -7.7930      1.00000
     56      -7.1747      1.00000
     57      -6.9117      1.00000
     58      -6.9106      1.00000
     59      -6.9106      1.00000
     60      -6.9067      1.00000
     61      -6.9067      1.00000
     62      -6.7744      1.00000
     63      -6.7744      1.00000
     64      -6.7136      1.00000
     65      -6.7079      1.00000
     66      -6.7079      1.00000
     67      -6.4930      1.00000
     68      -6.4930      1.00000
     69      -6.4923      1.00000
     70      -6.4620      1.00000
     71      -6.3597      1.00000
     72      -6.3597      1.00000
     73      -6.1829      1.00000
     74      -6.1724      1.00000
     75      -6.1441      1.00000
     76      -6.1441      1.00000
     77      -6.0356      1.00000
     78      -5.9382      1.00000
     79      -5.9382      1.00000
     80      -5.8052      1.00000
     81      -1.5836      1.00000
     82      -0.7302      1.00000
     83      -0.4499      1.00000
     84      -0.2439      1.00000
     85      -0.2439      1.00000
     86       0.0740      1.00000
     87       0.0740      1.00000
     88       0.0794      1.00000
     89       0.1235      1.00000
     90       0.1235      1.00000
     91       0.4365      1.00000
     92       0.4365      1.00000
     93       0.4520      1.00000
     94       0.6248      1.00000
     95       0.6248      1.00000
     96       0.8593      1.00000
     97       0.9371      1.00000
     98       0.9371      1.00000
     99       1.0462      1.00000
    100       1.0462      1.00000
    101       1.0552      1.00000
    102       1.1332      1.00000
    103       1.1332      1.00000
    104       1.2001      1.00000
    105       1.2580      1.00000
    106       1.6051      1.00000
    107       1.6051      1.00000
    108       1.7583      1.00000
    109       1.7583      1.00000
    110       1.8665      1.00000
    111       1.8817      1.00000
    112       1.8817      1.00000
    113       1.9193      1.00000
    114       1.9424      1.00000
    115       1.9424      1.00000
    116       1.9685      1.00000
    117       1.9710      1.00000
    118       1.9990      1.00000
    119       1.9990      1.00000
    120       2.0301      1.00000
    121       2.0554      1.00000
    122       2.0554      1.00000
    123       2.0778      1.00000
    124       2.1466      1.00000
    125       2.1466      1.00000
    126       2.1899      1.00000
    127       2.2100      1.00000
    128       2.2783      1.00000
    129       2.2783      1.00000
    130       2.3172      1.00000
    131       2.3172      1.00000
    132       2.4703      1.00000
    133       2.4703      1.00000
    134       2.5491      1.00000
    135       2.5491      1.00000
    136       2.8322      1.00000
    137       2.8443      1.00000
    138       2.8443      1.00000
    139       2.8571      1.00000
    140       2.8571      1.00000
    141       2.8625      1.00000
    142       2.9248      1.00000
    143       2.9609      1.00000
    144       3.0061      1.00000
    145       3.0061      1.00000
    146       3.0831      1.00000
    147       3.1120      1.00000
    148       3.1120      1.00000
    149       3.1183      1.00000
    150       3.1183      1.00000
    151       3.1231      1.00000
    152       3.1901      1.00000
    153       3.2414      1.00000
    154       3.2414      1.00000
    155       3.3516      1.00000
    156       3.3516      1.00000
    157       3.3740      1.00000
    158       3.6259      1.00000
    159       3.7420      1.00000
    160       3.9391      1.00000
    161       3.9391      1.00000
    162       4.0998      1.00000
    163       4.0998      1.00000
    164       4.1321      1.00000
    165       4.1677      1.00000
    166       4.1889      1.00000
    167       4.1889      1.00000
    168       4.4582      1.00000
    169       4.5539      1.00000
    170       4.5539      1.00000
    171       4.5859      1.00000
    172       4.5859      1.00000
    173       4.7364      1.00000
    174       4.7365      1.00000
    175       4.7868      1.00000
    176       4.7868      1.00000
    177       5.0294      1.00000
    178       5.0521      1.00000
    179       5.0521      1.00000
    180       5.1397      1.00000
    181       5.1397      1.00000
    182       5.2386      1.00000
    183       5.2386      1.00000
    184       5.2748      1.00000
    185       5.3673      1.00000
    186       5.5181      1.00000
    187       5.5211      1.00000
    188       5.5211      1.00000
    189       5.5531      1.00000
    190       5.5531      1.00000
    191       5.5627      1.00000
    192       5.5627      1.00000
    193       5.5670      1.00000
    194       5.5780      1.00000
    195       5.5973      1.00000
    196       5.6003      1.00000
    197       5.6003      1.00000
    198       5.6274      1.00000
    199       5.6274      1.00000
    200       5.6448      1.00000
    201       5.6891      1.00000
    202       5.6891      1.00000
    203       5.7140      1.00000
    204       5.7287      1.00000
    205       5.7287      1.00000
    206       5.7345      1.00000
    207       5.7793      1.00000
    208       5.7793      1.00000
    209       5.7797      1.00000
    210       5.8124      1.00000
    211       5.8586      1.00000
    212       5.8846      1.00000
    213       5.8846      1.00000
    214       5.9471      1.00000
    215       5.9471      1.00000
    216       5.9722      1.00000
    217       5.9722      1.00000
    218       6.0802      1.00000
    219       6.2230      1.00000
    220       6.2268      1.00000
    221       6.2268      1.00000
    222       6.2477      1.00000
    223       6.2636      1.00000
    224       6.2636      1.00000
    225       6.3755      1.00000
    226       6.4221      1.00000
    227       6.4221      1.15118
    228       6.4932      1.24778
    229       6.5759      1.37558
    230       6.5759      1.04558
    231       6.7320      0.55502
    232       6.7320      0.36038
    233       6.7390      0.29229
    234       6.9580      0.00000
    235       6.9802      0.00000
    236       6.9802      0.00000
    237       7.6190      0.00000
    238       7.6190      0.00000
    239       7.8769      0.00000
    240       7.9205      0.00000
    241       7.9205      0.00000
    242       7.9633      0.00000
    243       7.9633      0.00000
    244       8.0485      0.00000
    245       8.0526      0.00000
    246       8.0861      0.00000
    247       8.0861      0.00000
    248       8.1307      0.00000
    249       8.1593      0.00000
    250       8.2205      0.00000
    251       8.2205      0.00000
    252       8.3374      0.00000
    253       8.3374      0.00000
    254       8.4108      0.00000
    255       8.4108      0.00000
    256       8.4697      0.00000
    257       8.6515      0.00000
    258       9.0750      0.00000
    259       9.2808      0.00000
    260       9.2808      0.00000
    261       9.8148      0.00000
    262      10.7407      0.00000
    263      10.7407      0.00000
    264      11.0140      0.00000
    265      11.0140      0.00000
    266      11.0405      0.00000
    267      11.1696      0.00000
    268      11.1865      0.00000
    269      11.1865      0.00000
    270      11.4671      0.00000
    271      11.4673      0.00000
    272      11.4673      0.00000
    273      11.6467      0.00000
    274      11.6467      0.00000
    275      11.8381      0.00000
    276      11.9689      0.00000
    277      12.1445      0.00000
    278      12.1768      0.00000
    279      12.1768      0.00000
    280      12.1958      0.00000
    281      12.1958      0.00000
    282      12.3960      0.00000
    283      12.5282      0.00000
    284      12.5901      0.00000
    285      12.5901      0.00000
    286      12.6359      0.00000
    287      12.6744      0.00000
    288      12.6744      0.00000
    289      12.9442      0.00000
    290      12.9442      0.00000
    291      12.9494      0.00000
    292      12.9494      0.00000
    293      13.0073      0.00000
    294      13.1015      0.00000
    295      13.1015      0.00000
    296      13.1786      0.00000
    297      13.1786      0.00000
    298      13.1921      0.00000
    299      13.3299      0.00000
    300      13.3836      0.00000
    301      13.3836      0.00000
    302      13.4019      0.00000
    303      13.4621      0.00000
    304      13.6395      0.00000
    305      13.6395      0.00000
    306      13.8169      0.00000
    307      13.8169      0.00000
    308      13.8245      0.00000
    309      14.2759      0.00000
    310      14.4028      0.00000
    311      14.4028      0.00000
    312      14.5111      0.00000
    313      14.5111      0.00000
    314      14.8247      0.00000
    315      14.8247      0.00000
    316      14.8473      0.00000
    317      14.8794      0.00000
    318      14.9184      0.00000
    319      14.9574      0.00000
    320      14.9770      0.00000
    321      14.9770      0.00000
    322      14.9830      0.00000
    323      14.9830      0.00000
    324      15.2188      0.00000
    325      15.3294      0.00000
    326      15.3597      0.00000
    327      15.3746      0.00000
    328      15.3746      0.00000
    329      15.4220      0.00000
    330      15.4220      0.00000
    331      15.5663      0.00000
    332      15.5663      0.00000
    333      15.5753      0.00000
    334      15.6124      0.00000
    335      15.6278      0.00000
    336      15.6278      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.8910      1.00000
      2     -51.8910      1.00000
      3     -51.8371      1.00000
      4     -51.7809      1.00000
      5     -51.7808      1.00000
      6     -51.7808      1.00000
      7     -51.7776      1.00000
      8     -51.7776      1.00000
      9     -51.7776      1.00000
     10     -51.6849      1.00000
     11     -51.6840      1.00000
     12     -51.6839      1.00000
     13     -51.6820      1.00000
     14     -51.6819      1.00000
     15     -51.6808      1.00000
     16     -51.6767      1.00000
     17     -51.6767      1.00000
     18     -51.6765      1.00000
     19     -51.6765      1.00000
     20     -51.6752      1.00000
     21     -51.6750      1.00000
     22     -51.6749      1.00000
     23     -51.6749      1.00000
     24     -51.6740      1.00000
     25     -51.6736      1.00000
     26     -51.6730      1.00000
     27     -51.6726      1.00000
     28     -51.6724      1.00000
     29     -51.6722      1.00000
     30     -51.6706      1.00000
     31     -51.6706      1.00000
     32     -51.6705      1.00000
     33     -51.6705      1.00000
     34     -51.6608      1.00000
     35     -51.6606      1.00000
     36     -51.6605      1.00000
     37     -51.6603      1.00000
     38     -51.6603      1.00000
     39     -51.6601      1.00000
     40     -51.6334      1.00000
     41     -51.6334      1.00000
     42     -51.6328      1.00000
     43     -51.6328      1.00000
     44     -51.6328      1.00000
     45     -51.6328      1.00000
     46     -51.6181      1.00000
     47     -51.6181      1.00000
     48     -51.6180      1.00000
     49      -8.5570      1.00000
     50      -8.4834      1.00000
     51      -7.8720      1.00000
     52      -7.8522      1.00000
     53      -7.8509      1.00000
     54      -7.7574      1.00000
     55      -7.2955      1.00000
     56      -7.2935      1.00000
     57      -7.1336      1.00000
     58      -7.1318      1.00000
     59      -7.1226      1.00000
     60      -6.9217      1.00000
     61      -6.7364      1.00000
     62      -6.7291      1.00000
     63      -6.6867      1.00000
     64      -6.6210      1.00000
     65      -6.6057      1.00000
     66      -6.6041      1.00000
     67      -6.5923      1.00000
     68      -6.4563      1.00000
     69      -6.4207      1.00000
     70      -6.3981      1.00000
     71      -6.3226      1.00000
     72      -6.3061      1.00000
     73      -6.2874      1.00000
     74      -6.2477      1.00000
     75      -6.2090      1.00000
     76      -6.0873      1.00000
     77      -6.0330      1.00000
     78      -5.9606      1.00000
     79      -5.9490      1.00000
     80      -5.8612      1.00000
     81      -1.0674      1.00000
     82      -0.9710      1.00000
     83      -0.5536      1.00000
     84      -0.3450      1.00000
     85      -0.1228      1.00000
     86       0.0452      1.00000
     87       0.0484      1.00000
     88       0.1569      1.00000
     89       0.1949      1.00000
     90       0.2378      1.00000
     91       0.2575      1.00000
     92       0.3008      1.00000
     93       0.3802      1.00000
     94       0.4292      1.00000
     95       0.4333      1.00000
     96       0.6408      1.00000
     97       0.7256      1.00000
     98       0.9308      1.00000
     99       1.0881      1.00000
    100       1.0922      1.00000
    101       1.0998      1.00000
    102       1.1797      1.00000
    103       1.3383      1.00000
    104       1.3393      1.00000
    105       1.3536      1.00000
    106       1.4309      1.00000
    107       1.4556      1.00000
    108       1.4933      1.00000
    109       1.5439      1.00000
    110       1.5937      1.00000
    111       1.7094      1.00000
    112       1.7854      1.00000
    113       1.8239      1.00000
    114       1.8303      1.00000
    115       1.8355      1.00000
    116       1.8574      1.00000
    117       1.8794      1.00000
    118       1.8858      1.00000
    119       1.9347      1.00000
    120       2.0598      1.00000
    121       2.2804      1.00000
    122       2.3042      1.00000
    123       2.3153      1.00000
    124       2.3212      1.00000
    125       2.3298      1.00000
    126       2.4575      1.00000
    127       2.4624      1.00000
    128       2.4901      1.00000
    129       2.4963      1.00000
    130       2.5554      1.00000
    131       2.5638      1.00000
    132       2.5723      1.00000
    133       2.5806      1.00000
    134       2.6187      1.00000
    135       2.6325      1.00000
    136       2.7121      1.00000
    137       2.7596      1.00000
    138       2.7762      1.00000
    139       2.7843      1.00000
    140       2.8175      1.00000
    141       2.8614      1.00000
    142       2.9298      1.00000
    143       2.9555      1.00000
    144       3.0058      1.00000
    145       3.0267      1.00000
    146       3.0574      1.00000
    147       3.0972      1.00000
    148       3.1511      1.00000
    149       3.1891      1.00000
    150       3.2686      1.00000
    151       3.2776      1.00000
    152       3.3120      1.00000
    153       3.3146      1.00000
    154       3.3562      1.00000
    155       3.3898      1.00000
    156       3.4275      1.00000
    157       3.4604      1.00000
    158       3.6249      1.00000
    159       3.8376      1.00000
    160       3.8765      1.00000
    161       3.8989      1.00000
    162       3.9922      1.00000
    163       4.0474      1.00000
    164       4.0788      1.00000
    165       4.0904      1.00000
    166       4.1369      1.00000
    167       4.1712      1.00000
    168       4.2079      1.00000
    169       4.2367      1.00000
    170       4.2466      1.00000
    171       4.3097      1.00000
    172       4.3265      1.00000
    173       4.7646      1.00000
    174       4.8024      1.00000
    175       4.8333      1.00000
    176       4.8574      1.00000
    177       5.0562      1.00000
    178       5.0608      1.00000
    179       5.2313      1.00000
    180       5.2625      1.00000
    181       5.2790      1.00000
    182       5.3184      1.00000
    183       5.3305      1.00000
    184       5.3460      1.00000
    185       5.3727      1.00000
    186       5.4040      1.00000
    187       5.4640      1.00000
    188       5.4712      1.00000
    189       5.4914      1.00000
    190       5.5009      1.00000
    191       5.5181      1.00000
    192       5.5208      1.00000
    193       5.5224      1.00000
    194       5.5365      1.00000
    195       5.5467      1.00000
    196       5.5868      1.00000
    197       5.5916      1.00000
    198       5.6049      1.00000
    199       5.6083      1.00000
    200       5.6248      1.00000
    201       5.6295      1.00000
    202       5.6440      1.00000
    203       5.6505      1.00000
    204       5.6809      1.00000
    205       5.6964      1.00000
    206       5.7058      1.00000
    207       5.7107      1.00000
    208       5.7377      1.00000
    209       5.7756      1.00000
    210       5.7900      1.00000
    211       5.8228      1.00000
    212       5.8574      1.00000
    213       5.9015      1.00000
    214       5.9039      1.00000
    215       5.9451      1.00000
    216       5.9742      1.00000
    217       6.0903      1.00000
    218       6.1123      1.00000
    219       6.1308      1.00000
    220       6.1418      1.00000
    221       6.1904      1.00000
    222       6.2419      1.00000
    223       6.2890      1.00000
    224       6.2965      1.00000
    225       6.4142      1.00000
    226       6.6512      1.00000
    227       6.7616      1.11472
    228       6.7852      0.96841
    229       6.9955      0.14709
    230       7.0293      0.09684
    231       7.0691      0.02437
    232       7.1455      0.00555
    233       7.1861      0.00008
    234       7.1929      0.00000
    235       7.2965      0.00000
    236       7.3549      0.00000
    237       7.3788      0.00000
    238       7.4344      0.00000
    239       7.4588      0.00000
    240       7.5033      0.00000
    241       7.5997      0.00000
    242       7.6071      0.00000
    243       7.6190      0.00000
    244       7.6809      0.00000
    245       7.7269      0.00000
    246       7.8710      0.00000
    247       7.8952      0.00000
    248       7.9380      0.00000
    249       7.9667      0.00000
    250       7.9915      0.00000
    251       8.1004      0.00000
    252       8.1658      0.00000
    253       8.1663      0.00000
    254       8.2896      0.00000
    255       8.2982      0.00000
    256       8.3525      0.00000
    257       9.5133      0.00000
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    259       9.9936      0.00000
    260       9.9942      0.00000
    261      10.1555      0.00000
    262      10.3211      0.00000
    263      10.4538      0.00000
    264      10.4741      0.00000
    265      10.5383      0.00000
    266      10.7400      0.00000
    267      11.0875      0.00000
    268      11.1609      0.00000
    269      11.1763      0.00000
    270      11.5067      0.00000
    271      11.5348      0.00000
    272      11.5624      0.00000
    273      11.6018      0.00000
    274      11.8089      0.00000
    275      11.8174      0.00000
    276      11.9617      0.00000
    277      12.0596      0.00000
    278      12.1004      0.00000
    279      12.1745      0.00000
    280      12.3434      0.00000
    281      12.3545      0.00000
    282      12.6402      0.00000
    283      12.6889      0.00000
    284      12.7079      0.00000
    285      12.7117      0.00000
    286      12.7613      0.00000
    287      12.7757      0.00000
    288      12.7874      0.00000
    289      12.8296      0.00000
    290      12.8742      0.00000
    291      12.9004      0.00000
    292      13.0365      0.00000
    293      13.0666      0.00000
    294      13.1862      0.00000
    295      13.1869      0.00000
    296      13.2547      0.00000
    297      13.3155      0.00000
    298      13.3299      0.00000
    299      13.3399      0.00000
    300      13.4202      0.00000
    301      13.4655      0.00000
    302      13.5488      0.00000
    303      13.6051      0.00000
    304      13.6671      0.00000
    305      13.6749      0.00000
    306      13.8003      0.00000
    307      13.8145      0.00000
    308      13.9195      0.00000
    309      13.9340      0.00000
    310      13.9529      0.00000
    311      14.0236      0.00000
    312      14.0377      0.00000
    313      14.1145      0.00000
    314      14.2300      0.00000
    315      14.2726      0.00000
    316      14.3294      0.00000
    317      14.3834      0.00000
    318      14.3963      0.00000
    319      14.5130      0.00000
    320      14.5550      0.00000
    321      14.7752      0.00000
    322      14.8060      0.00000
    323      14.9005      0.00000
    324      14.9320      0.00000
    325      14.9505      0.00000
    326      14.9768      0.00000
    327      15.0963      0.00000
    328      15.1092      0.00000
    329      15.1396      0.00000
    330      15.2431      0.00000
    331      15.2644      0.00000
    332      15.3048      0.00000
    333      15.3451      0.00000
    334      15.4645      0.00000
    335      15.4707      0.00000
    336      15.4734      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.8910      1.00000
      2     -51.8910      1.00000
      3     -51.8371      1.00000
      4     -51.7809      1.00000
      5     -51.7808      1.00000
      6     -51.7808      1.00000
      7     -51.7776      1.00000
      8     -51.7776      1.00000
      9     -51.7776      1.00000
     10     -51.6849      1.00000
     11     -51.6840      1.00000
     12     -51.6840      1.00000
     13     -51.6820      1.00000
     14     -51.6819      1.00000
     15     -51.6808      1.00000
     16     -51.6767      1.00000
     17     -51.6767      1.00000
     18     -51.6765      1.00000
     19     -51.6765      1.00000
     20     -51.6752      1.00000
     21     -51.6750      1.00000
     22     -51.6750      1.00000
     23     -51.6749      1.00000
     24     -51.6740      1.00000
     25     -51.6736      1.00000
     26     -51.6730      1.00000
     27     -51.6726      1.00000
     28     -51.6724      1.00000
     29     -51.6722      1.00000
     30     -51.6706      1.00000
     31     -51.6706      1.00000
     32     -51.6705      1.00000
     33     -51.6705      1.00000
     34     -51.6607      1.00000
     35     -51.6607      1.00000
     36     -51.6606      1.00000
     37     -51.6603      1.00000
     38     -51.6603      1.00000
     39     -51.6601      1.00000
     40     -51.6334      1.00000
     41     -51.6334      1.00000
     42     -51.6328      1.00000
     43     -51.6328      1.00000
     44     -51.6328      1.00000
     45     -51.6328      1.00000
     46     -51.6181      1.00000
     47     -51.6181      1.00000
     48     -51.6180      1.00000
     49      -8.3983      1.00000
     50      -8.2696      1.00000
     51      -8.2687      1.00000
     52      -8.2686      1.00000
     53      -7.5107      1.00000
     54      -7.5070      1.00000
     55      -7.5033      1.00000
     56      -7.4446      1.00000
     57      -7.1071      1.00000
     58      -7.0870      1.00000
     59      -7.0475      1.00000
     60      -6.9591      1.00000
     61      -6.6538      1.00000
     62      -6.6520      1.00000
     63      -6.6275      1.00000
     64      -6.6179      1.00000
     65      -6.5793      1.00000
     66      -6.5520      1.00000
     67      -6.5004      1.00000
     68      -6.4756      1.00000
     69      -6.4532      1.00000
     70      -6.4154      1.00000
     71      -6.3895      1.00000
     72      -6.3607      1.00000
     73      -6.3396      1.00000
     74      -6.2334      1.00000
     75      -6.2106      1.00000
     76      -6.0520      1.00000
     77      -6.0512      1.00000
     78      -6.0264      1.00000
     79      -5.9176      1.00000
     80      -5.9008      1.00000
     81      -0.8285      1.00000
     82      -0.7154      1.00000
     83      -0.6900      1.00000
     84      -0.4859      1.00000
     85      -0.2919      1.00000
     86      -0.2889      1.00000
     87      -0.2616      1.00000
     88       0.2297      1.00000
     89       0.2874      1.00000
     90       0.3434      1.00000
     91       0.3900      1.00000
     92       0.5361      1.00000
     93       0.5886      1.00000
     94       0.6916      1.00000
     95       0.7057      1.00000
     96       0.7288      1.00000
     97       0.8070      1.00000
     98       0.8381      1.00000
     99       0.9471      1.00000
    100       0.9531      1.00000
    101       1.0499      1.00000
    102       1.1107      1.00000
    103       1.1182      1.00000
    104       1.1766      1.00000
    105       1.2173      1.00000
    106       1.2242      1.00000
    107       1.2295      1.00000
    108       1.2693      1.00000
    109       1.3097      1.00000
    110       1.3584      1.00000
    111       1.5295      1.00000
    112       1.5794      1.00000
    113       1.8589      1.00000
    114       1.8941      1.00000
    115       1.9478      1.00000
    116       1.9588      1.00000
    117       2.0041      1.00000
    118       2.0544      1.00000
    119       2.1334      1.00000
    120       2.1452      1.00000
    121       2.2544      1.00000
    122       2.3197      1.00000
    123       2.3766      1.00000
    124       2.3963      1.00000
    125       2.4505      1.00000
    126       2.5510      1.00000
    127       2.5529      1.00000
    128       2.5898      1.00000
    129       2.6070      1.00000
    130       2.6325      1.00000
    131       2.6547      1.00000
    132       2.6637      1.00000
    133       2.6650      1.00000
    134       2.6704      1.00000
    135       2.6861      1.00000
    136       2.6883      1.00000
    137       2.7100      1.00000
    138       2.7620      1.00000
    139       2.7992      1.00000
    140       2.8153      1.00000
    141       2.8311      1.00000
    142       2.8449      1.00000
    143       2.8502      1.00000
    144       2.9173      1.00000
    145       2.9566      1.00000
    146       2.9639      1.00000
    147       3.0276      1.00000
    148       3.0514      1.00000
    149       3.1116      1.00000
    150       3.1925      1.00000
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    154       3.3540      1.00000
    155       3.4229      1.00000
    156       3.4598      1.00000
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    162       3.9695      1.00000
    163       4.0679      1.00000
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    165       4.1094      1.00000
    166       4.1465      1.00000
    167       4.1664      1.00000
    168       4.1861      1.00000
    169       4.2097      1.00000
    170       4.3664      1.00000
    171       4.3812      1.00000
    172       4.3906      1.00000
    173       4.8514      1.00000
    174       4.8688      1.00000
    175       4.8731      1.00000
    176       4.9358      1.00000
    177       5.0949      1.00000
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    179       5.1721      1.00000
    180       5.1992      1.00000
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    182       5.2949      1.00000
    183       5.3035      1.00000
    184       5.3621      1.00000
    185       5.3983      1.00000
    186       5.4077      1.00000
    187       5.4189      1.00000
    188       5.4241      1.00000
    189       5.5034      1.00000
    190       5.5347      1.00000
    191       5.5475      1.00000
    192       5.5520      1.00000
    193       5.5571      1.00000
    194       5.5571      1.00000
    195       5.5583      1.00000
    196       5.5663      1.00000
    197       5.5823      1.00000
    198       5.5928      1.00000
    199       5.6041      1.00000
    200       5.6190      1.00000
    201       5.6274      1.00000
    202       5.6364      1.00000
    203       5.6393      1.00000
    204       5.6624      1.00000
    205       5.6824      1.00000
    206       5.6985      1.00000
    207       5.7042      1.00000
    208       5.7160      1.00000
    209       5.7793      1.00000
    210       5.7854      1.00000
    211       5.8112      1.00000
    212       5.8628      1.00000
    213       5.8743      1.00000
    214       5.8771      1.00000
    215       5.8988      1.00000
    216       5.9048      1.00000
    217       5.9197      1.00000
    218       5.9360      1.00000
    219       5.9686      1.00000
    220       6.0188      1.00000
    221       6.1648      1.00000
    222       6.1885      1.00000
    223       6.2659      1.00000
    224       6.2904      1.00000
    225       6.7339      1.00000
    226       6.8837      1.00000
    227       6.9687      0.61379
    228       7.0583      0.21417
    229       7.0765      0.02916
    230       7.1831     -0.01333
    231       7.1999     -0.02446
    232       7.2695     -0.01626
    233       7.3031     -0.01434
    234       7.3587      0.00000
    235       7.3783      0.00000
    236       7.4349      0.00000
    237       7.4874      0.00000
    238       7.5091      0.00000
    239       7.5122      0.00000
    240       7.5763      0.00000
    241       7.5777      0.00000
    242       7.6314      0.00000
    243       7.6618      0.00000
    244       7.6691      0.00000
    245       7.6997      0.00000
    246       7.7129      0.00000
    247       7.7296      0.00000
    248       7.7836      0.00000
    249       7.8429      0.00000
    250       7.8446      0.00000
    251       7.8756      0.00000
    252       7.9012      0.00000
    253       7.9978      0.00000
    254       8.1018      0.00000
    255       8.1643      0.00000
    256       8.2180      0.00000
    257       9.8589      0.00000
    258       9.8839      0.00000
    259      10.0354      0.00000
    260      10.0388      0.00000
    261      10.3155      0.00000
    262      10.3741      0.00000
    263      10.4440      0.00000
    264      10.5264      0.00000
    265      10.6559      0.00000
    266      10.6922      0.00000
    267      10.6971      0.00000
    268      10.8414      0.00000
    269      10.9248      0.00000
    270      10.9256      0.00000
    271      11.0865      0.00000
    272      11.1267      0.00000
    273      11.3541      0.00000
    274      11.6926      0.00000
    275      11.7096      0.00000
    276      11.9141      0.00000
    277      11.9164      0.00000
    278      11.9746      0.00000
    279      12.1705      0.00000
    280      12.1848      0.00000
    281      12.2400      0.00000
    282      12.4814      0.00000
    283      12.5491      0.00000
    284      12.5654      0.00000
    285      12.6293      0.00000
    286      12.7565      0.00000
    287      12.8150      0.00000
    288      12.8293      0.00000
    289      12.9104      0.00000
    290      12.9161      0.00000
    291      13.0217      0.00000
    292      13.0561      0.00000
    293      13.1720      0.00000
    294      13.3155      0.00000
    295      13.3189      0.00000
    296      13.3317      0.00000
    297      13.3623      0.00000
    298      13.3711      0.00000
    299      13.3936      0.00000
    300      13.4368      0.00000
    301      13.4649      0.00000
    302      13.4652      0.00000
    303      13.5041      0.00000
    304      13.5108      0.00000
    305      13.6596      0.00000
    306      13.7327      0.00000
    307      13.7456      0.00000
    308      13.7619      0.00000
    309      13.7863      0.00000
    310      13.9555      0.00000
    311      13.9564      0.00000
    312      14.1202      0.00000
    313      14.2140      0.00000
    314      14.2991      0.00000
    315      14.3461      0.00000
    316      14.5675      0.00000
    317      14.5730      0.00000
    318      14.6398      0.00000
    319      14.7075      0.00000
    320      14.7925      0.00000
    321      14.8809      0.00000
    322      14.9546      0.00000
    323      15.1022      0.00000
    324      15.1215      0.00000
    325      15.1339      0.00000
    326      15.1666      0.00000
    327      15.2810      0.00000
    328      15.3252      0.00000
    329      15.3839      0.00000
    330      15.4102      0.00000
    331      15.4197      0.00000
    332      15.5502      0.00000
    333      15.5604      0.00000
    334      15.6353      0.00000
    335      15.6540      0.00000
    336      15.7588      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.8910      1.00000
      2     -51.8910      1.00000
      3     -51.8371      1.00000
      4     -51.7809      1.00000
      5     -51.7808      1.00000
      6     -51.7808      1.00000
      7     -51.7776      1.00000
      8     -51.7776      1.00000
      9     -51.7776      1.00000
     10     -51.6850      1.00000
     11     -51.6840      1.00000
     12     -51.6840      1.00000
     13     -51.6819      1.00000
     14     -51.6819      1.00000
     15     -51.6808      1.00000
     16     -51.6766      1.00000
     17     -51.6766      1.00000
     18     -51.6766      1.00000
     19     -51.6766      1.00000
     20     -51.6755      1.00000
     21     -51.6751      1.00000
     22     -51.6747      1.00000
     23     -51.6746      1.00000
     24     -51.6736      1.00000
     25     -51.6736      1.00000
     26     -51.6733      1.00000
     27     -51.6728      1.00000
     28     -51.6728      1.00000
     29     -51.6721      1.00000
     30     -51.6705      1.00000
     31     -51.6705      1.00000
     32     -51.6704      1.00000
     33     -51.6704      1.00000
     34     -51.6607      1.00000
     35     -51.6607      1.00000
     36     -51.6607      1.00000
     37     -51.6603      1.00000
     38     -51.6603      1.00000
     39     -51.6601      1.00000
     40     -51.6334      1.00000
     41     -51.6334      1.00000
     42     -51.6328      1.00000
     43     -51.6328      1.00000
     44     -51.6328      1.00000
     45     -51.6328      1.00000
     46     -51.6181      1.00000
     47     -51.6180      1.00000
     48     -51.6180      1.00000
     49      -8.3011      1.00000
     50      -8.2871      1.00000
     51      -8.1830      1.00000
     52      -8.1830      1.00000
     53      -7.7767      1.00000
     54      -7.7767      1.00000
     55      -7.6837      1.00000
     56      -7.6136      1.00000
     57      -6.8357      1.00000
     58      -6.7856      1.00000
     59      -6.7830      1.00000
     60      -6.7830      1.00000
     61      -6.6423      1.00000
     62      -6.6423      1.00000
     63      -6.5818      1.00000
     64      -6.5818      1.00000
     65      -6.5655      1.00000
     66      -6.5655      1.00000
     67      -6.5092      1.00000
     68      -6.4766      1.00000
     69      -6.4668      1.00000
     70      -6.4668      1.00000
     71      -6.4194      1.00000
     72      -6.4194      1.00000
     73      -6.3745      1.00000
     74      -6.3076      1.00000
     75      -6.3076      1.00000
     76      -6.0809      1.00000
     77      -6.0512      1.00000
     78      -6.0512      1.00000
     79      -5.9508      1.00000
     80      -5.9293      1.00000
     81      -0.7688      1.00000
     82      -0.6244      1.00000
     83      -0.6244      1.00000
     84      -0.5167      1.00000
     85      -0.3896      1.00000
     86      -0.3896      1.00000
     87      -0.0720      1.00000
     88       0.2118      1.00000
     89       0.3594      1.00000
     90       0.3594      1.00000
     91       0.4855      1.00000
     92       0.4855      1.00000
     93       0.5076      1.00000
     94       0.5146      1.00000
     95       0.5181      1.00000
     96       0.5181      1.00000
     97       0.8208      1.00000
     98       0.9379      1.00000
     99       0.9379      1.00000
    100       0.9973      1.00000
    101       1.0609      1.00000
    102       1.0609      1.00000
    103       1.0926      1.00000
    104       1.0926      1.00000
    105       1.1499      1.00000
    106       1.1499      1.00000
    107       1.3597      1.00000
    108       1.4527      1.00000
    109       1.7177      1.00000
    110       1.7177      1.00000
    111       1.7642      1.00000
    112       1.7642      1.00000
    113       1.7919      1.00000
    114       1.7940      1.00000
    115       1.9196      1.00000
    116       1.9920      1.00000
    117       1.9920      1.00000
    118       1.9997      1.00000
    119       2.0006      1.00000
    120       2.0006      1.00000
    121       2.2867      1.00000
    122       2.3215      1.00000
    123       2.3215      1.00000
    124       2.3481      1.00000
    125       2.3481      1.00000
    126       2.4723      1.00000
    127       2.4723      1.00000
    128       2.4727      1.00000
    129       2.4951      1.00000
    130       2.5206      1.00000
    131       2.5206      1.00000
    132       2.5333      1.00000
    133       2.5333      1.00000
    134       2.5879      1.00000
    135       2.5879      1.00000
    136       2.5985      1.00000
    137       2.6036      1.00000
    138       2.7291      1.00000
    139       2.7631      1.00000
    140       2.7631      1.00000
    141       2.8247      1.00000
    142       2.8367      1.00000
    143       2.8367      1.00000
    144       2.8396      1.00000
    145       2.9299      1.00000
    146       2.9299      1.00000
    147       3.0082      1.00000
    148       3.0532      1.00000
    149       3.0532      1.00000
    150       3.1115      1.00000
    151       3.1349      1.00000
    152       3.1349      1.00000
    153       3.3570      1.00000
    154       3.3570      1.00000
    155       3.4053      1.00000
    156       3.6440      1.00000
    157       3.6975      1.00000
    158       3.7349      1.00000
    159       3.7349      1.00000
    160       3.7946      1.00000
    161       3.7946      1.00000
    162       4.0192      1.00000
    163       4.0192      1.00000
    164       4.2698      1.00000
    165       4.3949      1.00000
    166       4.4999      1.00000
    167       4.5755      1.00000
    168       4.5755      1.00000
    169       4.8356      1.00000
    170       4.8681      1.00000
    171       4.9100      1.00000
    172       4.9100      1.00000
    173       4.9496      1.00000
    174       4.9496      1.00000
    175       4.9762      1.00000
    176       4.9762      1.00000
    177       5.0704      1.00000
    178       5.0704      1.00000
    179       5.0906      1.00000
    180       5.1058      1.00000
    181       5.1832      1.00000
    182       5.1832      1.00000
    183       5.1894      1.00000
    184       5.1894      1.00000
    185       5.2611      1.00000
    186       5.3266      1.00000
    187       5.3266      1.00000
    188       5.3754      1.00000
    189       5.4448      1.00000
    190       5.4612      1.00000
    191       5.4612      1.00000
    192       5.5156      1.00000
    193       5.5223      1.00000
    194       5.5223      1.00000
    195       5.5585      1.00000
    196       5.5585      1.00000
    197       5.5777      1.00000
    198       5.5795      1.00000
    199       5.5859      1.00000
    200       5.5859      1.00000
    201       5.6161      1.00000
    202       5.6161      1.00000
    203       5.6507      1.00000
    204       5.6574      1.00000
    205       5.7288      1.00000
    206       5.7288      1.00000
    207       5.7583      1.00000
    208       5.7701      1.00000
    209       5.7701      1.00000
    210       5.8345      1.00000
    211       5.8417      1.00000
    212       5.8417      1.00000
    213       5.8993      1.00000
    214       5.8993      1.00000
    215       5.9048      1.00000
    216       5.9048      1.00000
    217       5.9161      1.00000
    218       5.9161      1.00000
    219       5.9228      1.00000
    220       5.9343      1.00000
    221       5.9580      1.00000
    222       6.0274      1.00000
    223       6.0274      1.00000
    224       6.0767      1.00000
    225       6.7313      1.00000
    226       6.7313      1.00000
    227       6.9974      0.41895
    228       6.9974      0.33508
    229       7.0309      0.09962
    230       7.1751     -0.00272
    231       7.2201     -0.03026
    232       7.3694     -0.03232
    233       7.3694     -0.02438
    234       7.3890      0.00000
    235       7.3890      0.00000
    236       7.4185      0.00000
    237       7.4185      0.00000
    238       7.5236      0.00000
    239       7.5500      0.00000
    240       7.5648      0.00000
    241       7.5648      0.00000
    242       7.7103      0.00000
    243       7.7103      0.00000
    244       7.7256      0.00000
    245       7.8122      0.00000
    246       7.8122      0.00000
    247       7.8195      0.00000
    248       8.0069      0.00000
    249       8.0606      0.00000
    250       8.0606      0.00000
    251       8.0951      0.00000
    252       8.1162      0.00000
    253       8.2304      0.00000
    254       8.2304      0.00000
    255       8.2821      0.00000
    256       8.2821      0.00000
    257       9.1876      0.00000
    258       9.6043      0.00000
    259       9.6043      0.00000
    260       9.9253      0.00000
    261      10.0192      0.00000
    262      10.1868      0.00000
    263      10.1868      0.00000
    264      10.2683      0.00000
    265      10.2836      0.00000
    266      10.2836      0.00000
    267      10.4508      0.00000
    268      10.8434      0.00000
    269      10.8434      0.00000
    270      10.9185      0.00000
    271      10.9185      0.00000
    272      11.1460      0.00000
    273      11.2778      0.00000
    274      11.2778      0.00000
    275      11.6290      0.00000
    276      11.6290      0.00000
    277      11.6674      0.00000
    278      11.7411      0.00000
    279      11.8234      0.00000
    280      11.9471      0.00000
    281      12.0757      0.00000
    282      12.0757      0.00000
    283      12.1046      0.00000
    284      12.1046      0.00000
    285      12.3737      0.00000
    286      12.4081      0.00000
    287      12.6445      0.00000
    288      12.6445      0.00000
    289      12.7973      0.00000
    290      12.7973      0.00000
    291      13.3466      0.00000
    292      13.3511      0.00000
    293      13.3511      0.00000
    294      13.3964      0.00000
    295      13.3964      0.00000
    296      13.4428      0.00000
    297      13.5239      0.00000
    298      13.5431      0.00000
    299      13.6013      0.00000
    300      13.7099      0.00000
    301      13.7099      0.00000
    302      13.7133      0.00000
    303      13.7133      0.00000
    304      13.8301      0.00000
    305      13.8301      0.00000
    306      13.9919      0.00000
    307      14.1260      0.00000
    308      14.5402      0.00000
    309      14.5402      0.00000
    310      14.6191      0.00000
    311      14.6514      0.00000
    312      14.6514      0.00000
    313      14.6559      0.00000
    314      14.6559      0.00000
    315      14.6954      0.00000
    316      14.6954      0.00000
    317      14.8441      0.00000
    318      14.8449      0.00000
    319      14.9631      0.00000
    320      14.9631      0.00000
    321      14.9868      0.00000
    322      15.1132      0.00000
    323      15.1837      0.00000
    324      15.1837      0.00000
    325      15.2914      0.00000
    326      15.2914      0.00000
    327      15.3002      0.00000
    328      15.5035      0.00000
    329      15.6074      0.00000
    330      15.6175      0.00000
    331      15.6175      0.00000
    332      15.6470      0.00000
    333      15.6470      0.00000
    334      15.9411      0.00000
    335      15.9630      0.00000
    336      15.9630      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6602      1.00000
      2     -51.6592      1.00000
      3     -51.6592      1.00000
      4     -51.6572      1.00000
      5     -51.6572      1.00000
      6     -51.6562      1.00000
      7     -51.6351      1.00000
      8     -51.6345      1.00000
      9     -51.6345      1.00000
     10     -51.6337      1.00000
     11     -51.6337      1.00000
     12     -51.6333      1.00000
     13     -51.6311      1.00000
     14     -51.6308      1.00000
     15     -51.6287      1.00000
     16     -51.6287      1.00000
     17     -51.6286      1.00000
     18     -51.6282      1.00000
     19     -51.6282      1.00000
     20     -51.6279      1.00000
     21     -51.6269      1.00000
     22     -51.6269      1.00000
     23     -51.6268      1.00000
     24     -51.6268      1.00000
     25     -51.6017      1.00000
     26     -51.6017      1.00000
     27     -51.6017      1.00000
     28     -51.6017      1.00000
     29     -51.6002      1.00000
     30     -51.6002      1.00000
     31     -51.5667      1.00000
     32     -51.5667      1.00000
     33     -51.5650      1.00000
     34     -51.5645      1.00000
     35     -51.5640      1.00000
     36     -51.5640      1.00000
     37     -51.5633      1.00000
     38     -51.5633      1.00000
     39     -51.5513      1.00000
     40     -51.1918      1.00000
     41     -51.1918      1.00000
     42     -51.1918      1.00000
     43     -51.1540      1.00000
     44     -51.1540      1.00000
     45     -51.1540      1.00000
     46     -50.7433      1.00000
     47     -50.7433      1.00000
     48     -50.7433      1.00000
     49      -8.7633      1.00000
     50      -7.9518      1.00000
     51      -7.8833      1.00000
     52      -7.8833      1.00000
     53      -7.8631      1.00000
     54      -7.7874      1.00000
     55      -7.7874      1.00000
     56      -7.1720      1.00000
     57      -6.9033      1.00000
     58      -6.9033      1.00000
     59      -6.9002      1.00000
     60      -6.9002      1.00000
     61      -6.8840      1.00000
     62      -6.7681      1.00000
     63      -6.7681      1.00000
     64      -6.7115      1.00000
     65      -6.7025      1.00000
     66      -6.7025      1.00000
     67      -6.4905      1.00000
     68      -6.4785      1.00000
     69      -6.4785      1.00000
     70      -6.4535      1.00000
     71      -6.3521      1.00000
     72      -6.3521      1.00000
     73      -6.1664      1.00000
     74      -6.1572      1.00000
     75      -6.1312      1.00000
     76      -6.1312      1.00000
     77      -6.0379      1.00000
     78      -5.9066      1.00000
     79      -5.9066      1.00000
     80      -5.8038      1.00000
     81      -1.5573      1.00000
     82      -0.7178      1.00000
     83      -0.4061      1.00000
     84      -0.2283      1.00000
     85      -0.2283      1.00000
     86       0.0895      1.00000
     87       0.0895      1.00000
     88       0.1264      1.00000
     89       0.1582      1.00000
     90       0.1582      1.00000
     91       0.4561      1.00000
     92       0.4561      1.00000
     93       0.4601      1.00000
     94       0.6424      1.00000
     95       0.6424      1.00000
     96       0.9095      1.00000
     97       0.9490      1.00000
     98       0.9490      1.00000
     99       1.0654      1.00000
    100       1.0721      1.00000
    101       1.0721      1.00000
    102       1.1415      1.00000
    103       1.1415      1.00000
    104       1.2184      1.00000
    105       1.2727      1.00000
    106       1.6295      1.00000
    107       1.6295      1.00000
    108       1.7878      1.00000
    109       1.7878      1.00000
    110       1.8820      1.00000
    111       1.9264      1.00000
    112       1.9470      1.00000
    113       1.9470      1.00000
    114       1.9538      1.00000
    115       1.9538      1.00000
    116       1.9955      1.00000
    117       2.0199      1.00000
    118       2.0199      1.00000
    119       2.0415      1.00000
    120       2.0496      1.00000
    121       2.0701      1.00000
    122       2.0701      1.00000
    123       2.1269      1.00000
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    228       6.6791      0.73827
    229       6.7582      0.22470
    230       6.7582      0.20643
    231       6.8479      0.05206
    232       6.8479      0.03773
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    268      11.2199      0.00000
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    270      11.5040      0.00000
    271      11.5792      0.00000
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    333      15.5851      0.00000
    334      15.6351      0.00000
    335      15.6351      0.00000
    336      15.6411      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
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      2     -51.6592      1.00000
      3     -51.6592      1.00000
      4     -51.6572      1.00000
      5     -51.6572      1.00000
      6     -51.6562      1.00000
      7     -51.6350      1.00000
      8     -51.6346      1.00000
      9     -51.6345      1.00000
     10     -51.6337      1.00000
     11     -51.6337      1.00000
     12     -51.6333      1.00000
     13     -51.6310      1.00000
     14     -51.6309      1.00000
     15     -51.6288      1.00000
     16     -51.6287      1.00000
     17     -51.6285      1.00000
     18     -51.6282      1.00000
     19     -51.6281      1.00000
     20     -51.6279      1.00000
     21     -51.6270      1.00000
     22     -51.6269      1.00000
     23     -51.6268      1.00000
     24     -51.6268      1.00000
     25     -51.6017      1.00000
     26     -51.6017      1.00000
     27     -51.6017      1.00000
     28     -51.6017      1.00000
     29     -51.6002      1.00000
     30     -51.6002      1.00000
     31     -51.5667      1.00000
     32     -51.5667      1.00000
     33     -51.5650      1.00000
     34     -51.5645      1.00000
     35     -51.5640      1.00000
     36     -51.5640      1.00000
     37     -51.5633      1.00000
     38     -51.5633      1.00000
     39     -51.5513      1.00000
     40     -51.1918      1.00000
     41     -51.1918      1.00000
     42     -51.1918      1.00000
     43     -51.1540      1.00000
     44     -51.1540      1.00000
     45     -51.1540      1.00000
     46     -50.7433      1.00000
     47     -50.7433      1.00000
     48     -50.7433      1.00000
     49      -8.5521      1.00000
     50      -8.4725      1.00000
     51      -7.8682      1.00000
     52      -7.8459      1.00000
     53      -7.8442      1.00000
     54      -7.7525      1.00000
     55      -7.2918      1.00000
     56      -7.2914      1.00000
     57      -7.1238      1.00000
     58      -7.1161      1.00000
     59      -7.1116      1.00000
     60      -6.9144      1.00000
     61      -6.7255      1.00000
     62      -6.7244      1.00000
     63      -6.6777      1.00000
     64      -6.6170      1.00000
     65      -6.6016      1.00000
     66      -6.5959      1.00000
     67      -6.5810      1.00000
     68      -6.4446      1.00000
     69      -6.4161      1.00000
     70      -6.3950      1.00000
     71      -6.3143      1.00000
     72      -6.3001      1.00000
     73      -6.2808      1.00000
     74      -6.2292      1.00000
     75      -6.1915      1.00000
     76      -6.0684      1.00000
     77      -6.0094      1.00000
     78      -5.9520      1.00000
     79      -5.9167      1.00000
     80      -5.8588      1.00000
     81      -1.0470      1.00000
     82      -0.9414      1.00000
     83      -0.5314      1.00000
     84      -0.3293      1.00000
     85      -0.0682      1.00000
     86       0.0679      1.00000
     87       0.0680      1.00000
     88       0.1716      1.00000
     89       0.2076      1.00000
     90       0.2524      1.00000
     91       0.2709      1.00000
     92       0.3179      1.00000
     93       0.3981      1.00000
     94       0.4513      1.00000
     95       0.4524      1.00000
     96       0.6645      1.00000
     97       0.7449      1.00000
     98       0.9452      1.00000
     99       1.1127      1.00000
    100       1.1188      1.00000
    101       1.1517      1.00000
    102       1.1878      1.00000
    103       1.3606      1.00000
    104       1.3703      1.00000
    105       1.3955      1.00000
    106       1.4467      1.00000
    107       1.4745      1.00000
    108       1.5072      1.00000
    109       1.5713      1.00000
    110       1.6145      1.00000
    111       1.7457      1.00000
    112       1.8087      1.00000
    113       1.8380      1.00000
    114       1.8637      1.00000
    115       1.8718      1.00000
    116       1.8884      1.00000
    117       1.9004      1.00000
    118       1.9036      1.00000
    119       1.9613      1.00000
    120       2.1026      1.00000
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    122       2.3328      1.00000
    123       2.3458      1.00000
    124       2.3615      1.00000
    125       2.3730      1.00000
    126       2.4896      1.00000
    127       2.5195      1.00000
    128       2.5408      1.00000
    129       2.5529      1.00000
    130       2.5948      1.00000
    131       2.5993      1.00000
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    133       2.6750      1.00000
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    142       2.9721      1.00000
    143       3.0264      1.00000
    144       3.0676      1.00000
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    146       3.1210      1.00000
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    148       3.1877      1.00000
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    150       3.3026      1.00000
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    152       3.3477      1.00000
    153       3.3738      1.00000
    154       3.3909      1.00000
    155       3.4396      1.00000
    156       3.4969      1.00000
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    162       4.0132      1.00000
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    183       5.4193      1.00000
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    185       5.4378      1.00000
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    187       5.5139      1.00000
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    192       5.5819      1.00000
    193       5.6154      1.00000
    194       5.6196      1.00000
    195       5.6209      1.00000
    196       5.6311      1.00000
    197       5.6745      1.00000
    198       5.7017      1.00000
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    200       5.7105      1.00000
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    202       5.7558      1.00000
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    206       5.8109      1.00000
    207       5.8479      1.00000
    208       5.8537      1.00000
    209       5.8912      1.00000
    210       5.9430      1.00000
    211       5.9448      1.00000
    212       6.0145      1.00000
    213       6.0152      1.00000
    214       6.0771      1.00000
    215       6.1028      1.00000
    216       6.1037      1.00000
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    220       6.2739      1.00000
    221       6.2785      1.00000
    222       6.3574      1.00000
    223       6.3809      1.00000
    224       6.4693      1.00000
    225       6.8387      0.59655
    226       6.8727      0.45459
    227       6.9050      0.31534
    228       6.9822      0.11007
    229       7.1995     -0.00006
    230       7.2117     -0.00027
    231       7.2428     -0.00144
    232       7.3415     -0.00243
    233       7.3558     -0.00119
    234       7.3698      0.00000
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    236       7.4777      0.00000
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    238       7.5210      0.00000
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    240       7.6653      0.00000
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    260      10.0544      0.00000
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    266      10.7642      0.00000
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    268      11.2078      0.00000
    269      11.2822      0.00000
    270      11.5571      0.00000
    271      11.5723      0.00000
    272      11.6495      0.00000
    273      11.6571      0.00000
    274      11.8445      0.00000
    275      11.8641      0.00000
    276      12.0422      0.00000
    277      12.1085      0.00000
    278      12.1399      0.00000
    279      12.2060      0.00000
    280      12.3900      0.00000
    281      12.4038      0.00000
    282      12.6867      0.00000
    283      12.7168      0.00000
    284      12.7424      0.00000
    285      12.7803      0.00000
    286      12.7908      0.00000
    287      12.8114      0.00000
    288      12.8377      0.00000
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    290      12.8988      0.00000
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    292      13.0713      0.00000
    293      13.0925      0.00000
    294      13.2093      0.00000
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    296      13.2981      0.00000
    297      13.3520      0.00000
    298      13.3542      0.00000
    299      13.3585      0.00000
    300      13.4567      0.00000
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    305      13.7038      0.00000
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    307      13.8446      0.00000
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    309      13.9687      0.00000
    310      13.9746      0.00000
    311      14.0534      0.00000
    312      14.0708      0.00000
    313      14.1411      0.00000
    314      14.2557      0.00000
    315      14.2945      0.00000
    316      14.3550      0.00000
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    326      15.0001      0.00000
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    333      15.3668      0.00000
    334      15.4866      0.00000
    335      15.4889      0.00000
    336      15.4939      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6601      1.00000
      2     -51.6592      1.00000
      3     -51.6592      1.00000
      4     -51.6572      1.00000
      5     -51.6572      1.00000
      6     -51.6562      1.00000
      7     -51.6350      1.00000
      8     -51.6346      1.00000
      9     -51.6345      1.00000
     10     -51.6337      1.00000
     11     -51.6337      1.00000
     12     -51.6333      1.00000
     13     -51.6309      1.00000
     14     -51.6309      1.00000
     15     -51.6288      1.00000
     16     -51.6287      1.00000
     17     -51.6285      1.00000
     18     -51.6282      1.00000
     19     -51.6281      1.00000
     20     -51.6279      1.00000
     21     -51.6269      1.00000
     22     -51.6269      1.00000
     23     -51.6268      1.00000
     24     -51.6268      1.00000
     25     -51.6017      1.00000
     26     -51.6017      1.00000
     27     -51.6017      1.00000
     28     -51.6017      1.00000
     29     -51.6002      1.00000
     30     -51.6002      1.00000
     31     -51.5667      1.00000
     32     -51.5667      1.00000
     33     -51.5650      1.00000
     34     -51.5645      1.00000
     35     -51.5640      1.00000
     36     -51.5640      1.00000
     37     -51.5633      1.00000
     38     -51.5633      1.00000
     39     -51.5513      1.00000
     40     -51.1918      1.00000
     41     -51.1918      1.00000
     42     -51.1918      1.00000
     43     -51.1540      1.00000
     44     -51.1540      1.00000
     45     -51.1540      1.00000
     46     -50.7433      1.00000
     47     -50.7433      1.00000
     48     -50.7433      1.00000
     49      -8.3939      1.00000
     50      -8.2638      1.00000
     51      -8.2612      1.00000
     52      -8.2574      1.00000
     53      -7.5082      1.00000
     54      -7.5010      1.00000
     55      -7.4980      1.00000
     56      -7.4409      1.00000
     57      -7.0925      1.00000
     58      -7.0777      1.00000
     59      -7.0379      1.00000
     60      -6.9498      1.00000
     61      -6.6460      1.00000
     62      -6.6396      1.00000
     63      -6.6234      1.00000
     64      -6.6099      1.00000
     65      -6.5750      1.00000
     66      -6.5475      1.00000
     67      -6.4960      1.00000
     68      -6.4706      1.00000
     69      -6.4430      1.00000
     70      -6.4049      1.00000
     71      -6.3874      1.00000
     72      -6.3561      1.00000
     73      -6.3266      1.00000
     74      -6.2138      1.00000
     75      -6.1928      1.00000
     76      -6.0433      1.00000
     77      -6.0234      1.00000
     78      -5.9957      1.00000
     79      -5.9023      1.00000
     80      -5.8999      1.00000
     81      -0.8000      1.00000
     82      -0.6980      1.00000
     83      -0.6689      1.00000
     84      -0.4653      1.00000
     85      -0.2762      1.00000
     86      -0.2711      1.00000
     87      -0.2149      1.00000
     88       0.2540      1.00000
     89       0.3001      1.00000
     90       0.3574      1.00000
     91       0.4028      1.00000
     92       0.5505      1.00000
     93       0.6019      1.00000
     94       0.7084      1.00000
     95       0.7268      1.00000
     96       0.7428      1.00000
     97       0.8321      1.00000
     98       0.8656      1.00000
     99       0.9614      1.00000
    100       0.9696      1.00000
    101       1.0834      1.00000
    102       1.1359      1.00000
    103       1.1482      1.00000
    104       1.2350      1.00000
    105       1.2395      1.00000
    106       1.2473      1.00000
    107       1.2499      1.00000
    108       1.2882      1.00000
    109       1.3352      1.00000
    110       1.3804      1.00000
    111       1.5463      1.00000
    112       1.6021      1.00000
    113       1.8958      1.00000
    114       1.9653      1.00000
    115       1.9923      1.00000
    116       2.0002      1.00000
    117       2.0210      1.00000
    118       2.0946      1.00000
    119       2.1570      1.00000
    120       2.1916      1.00000
    121       2.2963      1.00000
    122       2.3861      1.00000
    123       2.4093      1.00000
    124       2.4286      1.00000
    125       2.4789      1.00000
    126       2.5743      1.00000
    127       2.5898      1.00000
    128       2.6207      1.00000
    129       2.6294      1.00000
    130       2.6797      1.00000
    131       2.7105      1.00000
    132       2.7190      1.00000
    133       2.7241      1.00000
    134       2.7338      1.00000
    135       2.7531      1.00000
    136       2.7676      1.00000
    137       2.7754      1.00000
    138       2.8294      1.00000
    139       2.8360      1.00000
    140       2.8522      1.00000
    141       2.8652      1.00000
    142       2.9021      1.00000
    143       2.9126      1.00000
    144       2.9669      1.00000
    145       3.0300      1.00000
    146       3.0678      1.00000
    147       3.1057      1.00000
    148       3.1237      1.00000
    149       3.2209      1.00000
    150       3.2338      1.00000
    151       3.2549      1.00000
    152       3.2877      1.00000
    153       3.3347      1.00000
    154       3.4022      1.00000
    155       3.5086      1.00000
    156       3.5230      1.00000
    157       3.7533      1.00000
    158       3.8167      1.00000
    159       3.9552      1.00000
    160       3.9664      1.00000
    161       3.9863      1.00000
    162       4.0126      1.00000
    163       4.0984      1.00000
    164       4.1233      1.00000
    165       4.1399      1.00000
    166       4.1951      1.00000
    167       4.2186      1.00000
    168       4.2609      1.00000
    169       4.2732      1.00000
    170       4.4263      1.00000
    171       4.4313      1.00000
    172       4.4366      1.00000
    173       4.9001      1.00000
    174       4.9124      1.00000
    175       4.9354      1.00000
    176       4.9813      1.00000
    177       5.1895      1.00000
    178       5.2603      1.00000
    179       5.2620      1.00000
    180       5.2788      1.00000
    181       5.3064      1.00000
    182       5.3649      1.00000
    183       5.3894      1.00000
    184       5.4611      1.00000
    185       5.4729      1.00000
    186       5.4790      1.00000
    187       5.4970      1.00000
    188       5.5179      1.00000
    189       5.5812      1.00000
    190       5.5921      1.00000
    191       5.5978      1.00000
    192       5.6041      1.00000
    193       5.6090      1.00000
    194       5.6330      1.00000
    195       5.6450      1.00000
    196       5.6525      1.00000
    197       5.6731      1.00000
    198       5.6794      1.00000
    199       5.6853      1.00000
    200       5.7146      1.00000
    201       5.7273      1.00000
    202       5.7420      1.00000
    203       5.7440      1.00000
    204       5.7632      1.00000
    205       5.7684      1.00000
    206       5.7967      1.00000
    207       5.8214      1.00000
    208       5.8250      1.00000
    209       5.8807      1.00000
    210       5.8996      1.00000
    211       5.9498      1.00000
    212       5.9618      1.00000
    213       5.9923      1.00000
    214       5.9975      1.00000
    215       6.0185      1.00000
    216       6.0552      1.00000
    217       6.0814      1.00000
    218       6.1005      1.00000
    219       6.1250      1.00000
    220       6.1644      1.00000
    221       6.3029      1.00000
    222       6.3031      1.00000
    223       6.3661      1.00000
    224       6.3836      1.00000
    225       7.1896     -0.03254
    226       7.2230     -0.08777
    227       7.2709     -0.10272
    228       7.3299     -0.07046
    229       7.3624     -0.01576
    230       7.3755     -0.01415
    231       7.4029     -0.00545
    232       7.4271     -0.00316
    233       7.4976     -0.00225
    234       7.5209      0.00000
    235       7.5255      0.00000
    236       7.5890      0.00000
    237       7.6313      0.00000
    238       7.6440      0.00000
    239       7.6588      0.00000
    240       7.6939      0.00000
    241       7.7159      0.00000
    242       7.7175      0.00000
    243       7.7186      0.00000
    244       7.7436      0.00000
    245       7.7558      0.00000
    246       7.8134      0.00000
    247       7.8349      0.00000
    248       7.8682      0.00000
    249       7.8984      0.00000
    250       7.9051      0.00000
    251       7.9130      0.00000
    252       7.9705      0.00000
    253       8.1528      0.00000
    254       8.2034      0.00000
    255       8.2491      0.00000
    256       8.2709      0.00000
    257       9.9843      0.00000
    258       9.9849      0.00000
    259      10.0811      0.00000
    260      10.0838      0.00000
    261      10.3457      0.00000
    262      10.4076      0.00000
    263      10.5392      0.00000
    264      10.6197      0.00000
    265      10.6962      0.00000
    266      10.7269      0.00000
    267      10.7350      0.00000
    268      10.8840      0.00000
    269      10.9563      0.00000
    270      10.9646      0.00000
    271      11.1333      0.00000
    272      11.1537      0.00000
    273      11.3966      0.00000
    274      11.7196      0.00000
    275      11.7468      0.00000
    276      11.9532      0.00000
    277      11.9822      0.00000
    278      12.0297      0.00000
    279      12.2215      0.00000
    280      12.2509      0.00000
    281      12.2718      0.00000
    282      12.5887      0.00000
    283      12.5929      0.00000
    284      12.5958      0.00000
    285      12.6847      0.00000
    286      12.7906      0.00000
    287      12.8432      0.00000
    288      12.8448      0.00000
    289      12.9416      0.00000
    290      12.9507      0.00000
    291      13.0474      0.00000
    292      13.0750      0.00000
    293      13.1948      0.00000
    294      13.3331      0.00000
    295      13.3389      0.00000
    296      13.3541      0.00000
    297      13.3769      0.00000
    298      13.4098      0.00000
    299      13.4155      0.00000
    300      13.4783      0.00000
    301      13.4972      0.00000
    302      13.4988      0.00000
    303      13.5293      0.00000
    304      13.5335      0.00000
    305      13.6897      0.00000
    306      13.7541      0.00000
    307      13.7746      0.00000
    308      13.8003      0.00000
    309      13.8153      0.00000
    310      13.9791      0.00000
    311      13.9933      0.00000
    312      14.1487      0.00000
    313      14.2319      0.00000
    314      14.3415      0.00000
    315      14.3723      0.00000
    316      14.5918      0.00000
    317      14.6071      0.00000
    318      14.6595      0.00000
    319      14.7309      0.00000
    320      14.8125      0.00000
    321      14.9134      0.00000
    322      14.9683      0.00000
    323      15.1397      0.00000
    324      15.1411      0.00000
    325      15.1601      0.00000
    326      15.1851      0.00000
    327      15.3023      0.00000
    328      15.3537      0.00000
    329      15.4063      0.00000
    330      15.4462      0.00000
    331      15.4600      0.00000
    332      15.5743      0.00000
    333      15.5792      0.00000
    334      15.6681      0.00000
    335      15.6966      0.00000
    336      15.7821      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6601      1.00000
      2     -51.6592      1.00000
      3     -51.6592      1.00000
      4     -51.6572      1.00000
      5     -51.6572      1.00000
      6     -51.6562      1.00000
      7     -51.6351      1.00000
      8     -51.6345      1.00000
      9     -51.6345      1.00000
     10     -51.6337      1.00000
     11     -51.6337      1.00000
     12     -51.6333      1.00000
     13     -51.6311      1.00000
     14     -51.6309      1.00000
     15     -51.6287      1.00000
     16     -51.6287      1.00000
     17     -51.6286      1.00000
     18     -51.6282      1.00000
     19     -51.6282      1.00000
     20     -51.6279      1.00000
     21     -51.6269      1.00000
     22     -51.6269      1.00000
     23     -51.6268      1.00000
     24     -51.6268      1.00000
     25     -51.6017      1.00000
     26     -51.6017      1.00000
     27     -51.6017      1.00000
     28     -51.6017      1.00000
     29     -51.6002      1.00000
     30     -51.6002      1.00000
     31     -51.5667      1.00000
     32     -51.5667      1.00000
     33     -51.5650      1.00000
     34     -51.5645      1.00000
     35     -51.5640      1.00000
     36     -51.5640      1.00000
     37     -51.5633      1.00000
     38     -51.5633      1.00000
     39     -51.5513      1.00000
     40     -51.1918      1.00000
     41     -51.1918      1.00000
     42     -51.1918      1.00000
     43     -51.1540      1.00000
     44     -51.1540      1.00000
     45     -51.1540      1.00000
     46     -50.7433      1.00000
     47     -50.7433      1.00000
     48     -50.7433      1.00000
     49      -8.2985      1.00000
     50      -8.2787      1.00000
     51      -8.1755      1.00000
     52      -8.1755      1.00000
     53      -7.7720      1.00000
     54      -7.7720      1.00000
     55      -7.6676      1.00000
     56      -7.6072      1.00000
     57      -6.8260      1.00000
     58      -6.7830      1.00000
     59      -6.7782      1.00000
     60      -6.7782      1.00000
     61      -6.6331      1.00000
     62      -6.6331      1.00000
     63      -6.5740      1.00000
     64      -6.5740      1.00000
     65      -6.5621      1.00000
     66      -6.5621      1.00000
     67      -6.5038      1.00000
     68      -6.4607      1.00000
     69      -6.4597      1.00000
     70      -6.4597      1.00000
     71      -6.4169      1.00000
     72      -6.4169      1.00000
     73      -6.3727      1.00000
     74      -6.2799      1.00000
     75      -6.2799      1.00000
     76      -6.0686      1.00000
     77      -6.0236      1.00000
     78      -6.0236      1.00000
     79      -5.9332      1.00000
     80      -5.9318      1.00000
     81      -0.7374      1.00000
     82      -0.6051      1.00000
     83      -0.6051      1.00000
     84      -0.4986      1.00000
     85      -0.3756      1.00000
     86      -0.3756      1.00000
     87      -0.0274      1.00000
     88       0.2339      1.00000
     89       0.3836      1.00000
     90       0.3836      1.00000
     91       0.4943      1.00000
     92       0.4943      1.00000
     93       0.5193      1.00000
     94       0.5300      1.00000
     95       0.5401      1.00000
     96       0.5401      1.00000
     97       0.8437      1.00000
     98       0.9517      1.00000
     99       0.9517      1.00000
    100       1.0085      1.00000
    101       1.1031      1.00000
    102       1.1031      1.00000
    103       1.1078      1.00000
    104       1.1078      1.00000
    105       1.1792      1.00000
    106       1.1792      1.00000
    107       1.3842      1.00000
    108       1.4566      1.00000
    109       1.7741      1.00000
    110       1.7741      1.00000
    111       1.8025      1.00000
    112       1.8073      1.00000
    113       1.8166      1.00000
    114       1.8166      1.00000
    115       2.0082      1.00000
    116       2.0188      1.00000
    117       2.0188      1.00000
    118       2.0225      1.00000
    119       2.0225      1.00000
    120       2.0251      1.00000
    121       2.3115      1.00000
    122       2.3698      1.00000
    123       2.3698      1.00000
    124       2.3790      1.00000
    125       2.3790      1.00000
    126       2.4942      1.00000
    127       2.5116      1.00000
    128       2.5298      1.00000
    129       2.5298      1.00000
    130       2.5318      1.00000
    131       2.5318      1.00000
    132       2.6044      1.00000
    133       2.6044      1.00000
    134       2.6326      1.00000
    135       2.6424      1.00000
    136       2.6714      1.00000
    137       2.6714      1.00000
    138       2.8364      1.00000
    139       2.8364      1.00000
    140       2.8390      1.00000
    141       2.8534      1.00000
    142       2.8602      1.00000
    143       2.8602      1.00000
    144       3.0320      1.00000
    145       3.0671      1.00000
    146       3.0671      1.00000
    147       3.0690      1.00000
    148       3.0879      1.00000
    149       3.0879      1.00000
    150       3.1234      1.00000
    151       3.1900      1.00000
    152       3.1900      1.00000
    153       3.3778      1.00000
    154       3.3778      1.00000
    155       3.5054      1.00000
    156       3.6526      1.00000
    157       3.7242      1.00000
    158       3.7515      1.00000
    159       3.7515      1.00000
    160       3.8506      1.00000
    161       3.8506      1.00000
    162       4.0768      1.00000
    163       4.0768      1.00000
    164       4.3887      1.00000
    165       4.4152      1.00000
    166       4.5004      1.00000
    167       4.5830      1.00000
    168       4.5830      1.00000
    169       4.8472      1.00000
    170       4.8902      1.00000
    171       4.9316      1.00000
    172       4.9316      1.00000
    173       4.9975      1.00000
    174       4.9975      1.00000
    175       5.0386      1.00000
    176       5.0386      1.00000
    177       5.2145      1.00000
    178       5.2145      1.00000
    179       5.2185      1.00000
    180       5.2185      1.00000
    181       5.2299      1.00000
    182       5.2403      1.00000
    183       5.3063      1.00000
    184       5.3063      1.00000
    185       5.3509      1.00000
    186       5.3509      1.00000
    187       5.3963      1.00000
    188       5.4045      1.00000
    189       5.5424      1.00000
    190       5.5571      1.00000
    191       5.5571      1.00000
    192       5.5821      1.00000
    193       5.5821      1.00000
    194       5.6037      1.00000
    195       5.6185      1.00000
    196       5.6185      1.00000
    197       5.6483      1.00000
    198       5.6788      1.00000
    199       5.6924      1.00000
    200       5.6924      1.00000
    201       5.7400      1.00000
    202       5.7422      1.00000
    203       5.7923      1.00000
    204       5.7923      1.00000
    205       5.8358      1.00000
    206       5.8358      1.00000
    207       5.8541      1.00000
    208       5.8541      1.00000
    209       5.8566      1.00000
    210       5.9354      1.00000
    211       5.9354      1.00000
    212       5.9415      1.00000
    213       5.9458      1.00000
    214       5.9458      1.00000
    215       5.9892      1.00000
    216       6.0164      1.00000
    217       6.0427      1.00000
    218       6.0427      1.00000
    219       6.0500      1.00000
    220       6.0500      1.00000
    221       6.1042      1.00000
    222       6.2291      1.00000
    223       6.2291      1.00000
    224       6.2333      1.00000
    225       7.2044     -0.03047
    226       7.2044     -0.04934
    227       7.2219     -0.04529
    228       7.3596     -0.05587
    229       7.3596     -0.01699
    230       7.4252     -0.01927
    231       7.4262     -0.00652
    232       7.4466     -0.00443
    233       7.4466     -0.00216
    234       7.5420      0.00000
    235       7.5420      0.00000
    236       7.5865      0.00000
    237       7.6070      0.00000
    238       7.6070      0.00000
    239       7.6871      0.00000
    240       7.6871      0.00000
    241       7.6977      0.00000
    242       7.7475      0.00000
    243       7.7475      0.00000
    244       7.7588      0.00000
    245       7.8853      0.00000
    246       7.8853      0.00000
    247       7.9708      0.00000
    248       8.0451      0.00000
    249       8.1972      0.00000
    250       8.1972      0.00000
    251       8.2178      0.00000
    252       8.2618      0.00000
    253       8.2618      0.00000
    254       8.3354      0.00000
    255       8.3501      0.00000
    256       8.3501      0.00000
    257       9.2608      0.00000
    258       9.6425      0.00000
    259       9.6425      0.00000
    260       9.9773      0.00000
    261      10.0990      0.00000
    262      10.2134      0.00000
    263      10.2134      0.00000
    264      10.3096      0.00000
    265      10.3598      0.00000
    266      10.3598      0.00000
    267      10.5348      0.00000
    268      10.8781      0.00000
    269      10.8781      0.00000
    270      10.9565      0.00000
    271      10.9565      0.00000
    272      11.1865      0.00000
    273      11.3778      0.00000
    274      11.3778      0.00000
    275      11.6579      0.00000
    276      11.6579      0.00000
    277      11.7093      0.00000
    278      11.7615      0.00000
    279      11.8530      0.00000
    280      11.9950      0.00000
    281      12.1081      0.00000
    282      12.1081      0.00000
    283      12.1195      0.00000
    284      12.1195      0.00000
    285      12.3855      0.00000
    286      12.4359      0.00000
    287      12.6784      0.00000
    288      12.6784      0.00000
    289      12.8256      0.00000
    290      12.8256      0.00000
    291      13.3672      0.00000
    292      13.4209      0.00000
    293      13.4209      0.00000
    294      13.4318      0.00000
    295      13.4318      0.00000
    296      13.4683      0.00000
    297      13.5350      0.00000
    298      13.6089      0.00000
    299      13.6166      0.00000
    300      13.7286      0.00000
    301      13.7286      0.00000
    302      13.7329      0.00000
    303      13.7329      0.00000
    304      13.8825      0.00000
    305      13.8825      0.00000
    306      14.0201      0.00000
    307      14.1565      0.00000
    308      14.5781      0.00000
    309      14.5781      0.00000
    310      14.6347      0.00000
    311      14.6686      0.00000
    312      14.6686      0.00000
    313      14.6879      0.00000
    314      14.6879      0.00000
    315      14.7246      0.00000
    316      14.7246      0.00000
    317      14.8695      0.00000
    318      14.8733      0.00000
    319      14.9827      0.00000
    320      14.9827      0.00000
    321      15.0259      0.00000
    322      15.1395      0.00000
    323      15.2425      0.00000
    324      15.2425      0.00000
    325      15.3091      0.00000
    326      15.3103      0.00000
    327      15.3103      0.00000
    328      15.5326      0.00000
    329      15.6208      0.00000
    330      15.6508      0.00000
    331      15.6508      0.00000
    332      15.6810      0.00000
    333      15.6810      0.00000
    334      15.9807      0.00000
    335      15.9865      0.00000
    336      15.9865      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.503  14.495  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 14.495  24.709  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.732   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.732   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.732
 -0.001  -0.001   5.732   0.000   0.000  16.470   0.001   0.000
 -0.001  -0.001   0.000   5.732   0.000   0.001  16.470   0.000
 -0.001  -0.001   0.000   0.000   5.732   0.000   0.000  16.470
 pseudopotential strength for first ion, spin component:           2
  8.502  14.493  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 14.493  24.707  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.000  -0.001   5.731   0.000   0.000  16.468   0.000   0.000
 -0.000  -0.001   0.000   5.731   0.000   0.000  16.468   0.000
 -0.001  -0.001   0.000   0.000   5.731   0.000   0.000  16.467
 total augmentation occupancy for first ion, spin component:           1
  3.679  -1.022   0.014   0.014   0.009  -0.002  -0.002  -0.001
 -1.022   0.339  -0.004  -0.004   0.001   0.001   0.001   0.000
  0.014  -0.004   1.213  -0.027  -0.022  -0.086   0.002   0.002
  0.014  -0.004  -0.027   1.213  -0.022   0.002  -0.086   0.002
  0.009   0.001  -0.022  -0.022   1.222   0.002   0.002  -0.087
 -0.002   0.001  -0.086   0.002   0.002   0.007  -0.000  -0.000
 -0.002   0.001   0.002  -0.086   0.002  -0.000   0.007  -0.000
 -0.001   0.000   0.002   0.002  -0.087  -0.000  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.021  -0.008  -0.003  -0.003   0.001   0.000   0.000  -0.000
 -0.008   0.004  -0.001  -0.001   0.001   0.000   0.000  -0.000
 -0.003  -0.001   0.009   0.002  -0.004  -0.000  -0.000   0.000
 -0.003  -0.001   0.002   0.009  -0.004  -0.000  -0.000   0.000
  0.001   0.001  -0.004  -0.004   0.011   0.000   0.000  -0.001
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.388   0.359   0.000   0.747
    2        0.388   0.359   0.000   0.747
    3        0.387   0.360   0.000   0.747
    4        0.388   0.360   0.000   0.748
    5        0.388   0.360   0.000   0.748
    6        0.387   0.360   0.000   0.747
    7        0.382   0.316   0.000   0.697
    8        0.422   6.533   7.372  14.327
    9        0.420   6.521   7.394  14.334
   10        0.420   6.521   7.385  14.326
   11        0.416   6.518   7.424  14.358
   12        0.393   6.455   7.380  14.228
   13        0.420   6.521   7.385  14.326
   14        0.422   6.532   7.423  14.377
   15        0.419   6.521   7.477  14.416
   16        0.420   6.521   7.394  14.334
   17        0.422   6.533   7.444  14.398
   18        0.422   6.533   7.372  14.327
   19        0.392   6.460   7.379  14.231
   20        0.422   6.532   7.423  14.377
   21        0.422   6.533   7.444  14.398
   22        0.419   6.521   7.477  14.416
   23        0.391   6.464   7.457  14.312
   24        1.343   2.342   0.000   3.686
   25        1.328   2.385   0.000   3.713
   26        1.358   2.300   0.000   3.658
   27        1.328   2.379   0.000   3.706
   28        1.342   2.337   0.000   3.680
   29        1.328   2.384   0.000   3.712
   30        1.344   2.361   0.000   3.705
   31        1.358   2.300   0.000   3.658
   32        1.326   2.388   0.000   3.714
   33        1.327   2.389   0.000   3.716
   34        1.326   2.388   0.000   3.714
   35        1.328   2.387   0.000   3.715
   36        1.328   2.379   0.000   3.706
   37        1.343   2.342   0.000   3.686
   38        1.329   2.386   0.000   3.715
   39        1.326   2.388   0.000   3.714
   40        1.328   2.384   0.000   3.712
   41        1.327   2.388   0.000   3.715
   42        1.327   2.389   0.000   3.716
   43        1.342   2.337   0.000   3.680
   44        1.328   2.387   0.000   3.715
   45        1.326   2.388   0.000   3.714
   46        1.328   2.394   0.000   3.722
   47        1.327   2.389   0.000   3.716
   48        1.328   2.393   0.000   3.722
   49        1.327   2.388   0.000   3.715
   50        1.328   2.385   0.000   3.713
   51        1.327   2.389   0.000   3.716
   52        1.344   2.361   0.000   3.705
   53        1.329   2.386   0.000   3.715
   54        1.328   2.393   0.000   3.722
   55        1.328   2.394   0.000   3.722
--------------------------------------------------
tot         51.982 182.673 118.629 353.283
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.002   0.003   0.000   0.005
    2        0.002   0.003   0.000   0.005
    3        0.001   0.003   0.000   0.004
    4        0.002   0.004   0.000   0.006
    5        0.002   0.004   0.000   0.006
    6        0.001   0.003   0.000   0.004
    7        0.019   0.027   0.000   0.046
    8       -0.000   0.000   0.014   0.014
    9       -0.000   0.000   0.040   0.041
   10       -0.000   0.001   0.049   0.049
   11        0.001   0.001   0.258   0.260
   12        0.004   0.005   0.558   0.567
   13       -0.000   0.001   0.049   0.049
   14       -0.000  -0.000   0.023   0.022
   15       -0.000   0.000   0.065   0.064
   16       -0.000   0.000   0.040   0.041
   17       -0.000  -0.000   0.040   0.040
   18       -0.000   0.000   0.014   0.014
   19        0.004   0.007   0.555   0.566
   20       -0.000  -0.000   0.023   0.022
   21       -0.000  -0.000   0.040   0.040
   22       -0.000   0.000   0.065   0.064
   23        0.004   0.008   0.647   0.659
   24        0.006   0.007   0.000   0.014
   25        0.003  -0.002   0.000   0.001
   26        0.000  -0.005   0.000  -0.004
   27        0.003  -0.006   0.000  -0.003
   28        0.005   0.004   0.000   0.009
   29        0.003  -0.002   0.000   0.001
   30        0.007   0.023   0.000   0.030
   31        0.000  -0.005   0.000  -0.004
   32        0.003  -0.006   0.000  -0.003
   33        0.002  -0.006   0.000  -0.004
   34        0.002  -0.005   0.000  -0.003
   35        0.001  -0.000   0.000   0.001
   36        0.003  -0.006   0.000  -0.003
   37        0.006   0.007   0.000   0.014
   38        0.001  -0.001   0.000   0.000
   39        0.002  -0.005   0.000  -0.003
   40        0.003  -0.002   0.000   0.001
   41        0.001  -0.001   0.000   0.000
   42        0.003  -0.006   0.000  -0.003
   43        0.005   0.004   0.000   0.009
   44        0.001  -0.000   0.000   0.001
   45        0.003  -0.006   0.000  -0.003
   46        0.003  -0.002   0.000   0.001
   47        0.003  -0.006   0.000  -0.003
   48        0.003  -0.003   0.000   0.000
   49        0.001  -0.001   0.000   0.000
   50        0.003  -0.002   0.000   0.001
   51        0.002  -0.006   0.000  -0.004
   52        0.007   0.023   0.000   0.030
   53        0.001  -0.001   0.000   0.000
   54        0.003  -0.003   0.000   0.000
   55        0.003  -0.002   0.000   0.001
--------------------------------------------------
tot          0.130   0.047   2.480   2.657
 
    CHARGE:  cpu time    0.5112: real time    0.5144
    FORLOC:  cpu time    0.0126: real time    0.0126
    FORNL :  cpu time    2.0902: real time    2.1039
    STRESS:  cpu time    6.1502: real time    6.1954
    FORCOR:  cpu time    0.0871: real time    0.0876
    FORHAR:  cpu time    0.0206: real time    0.0207
    MIXING:  cpu time    0.0033: real time    0.0033
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1269.90712  1269.90712  1269.90712
  Ewald   -9887.65128 -9887.65128 -9887.65128   316.76337  -316.76337   316.76337
  Hartree  7590.03150  7590.03150  7590.03150   206.26980  -206.26980   206.26980
  E(xc)   -2320.54352 -2320.54352 -2320.54352     0.18771    -0.18771     0.18771
  Local   -5082.35066 -5082.35066 -5082.35066  -516.71492   516.71492  -516.71492
  n-local  1920.92979  1925.85366  1930.66794     0.80106    -0.32060     0.45048
  augment  1768.74329  1768.74329  1768.74329    -1.73720     1.73720    -1.73720
  Kinetic  4724.09202  4739.88817  4744.71866    -6.68099     8.07413    -7.58534
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.18653     0.18653     0.18653    -2.15399     2.15399    -2.15399
  in kB       0.33751     0.33751     0.33751    -3.89737     3.89737    -3.89737
  external pressure =        0.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      885.49
      direct lattice vectors                 reciprocal lattice vectors
     9.602725095  0.000000000  0.000000000     0.104137106  0.000000000  0.000000000
     0.000000000  9.602725095  0.000000000     0.000000000  0.104137106  0.000000000
     0.000000000  0.000000000  9.602725095     0.000000000  0.000000000  0.104137106

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.225E+01 -.143E+01 -.143E+01   0.246E+01 0.161E+01 0.161E+01   -.205E+00 -.178E+00 -.178E+00   -.288E-04 0.438E-04 0.438E-04
   0.225E+01 0.143E+01 0.143E+01   -.246E+01 -.161E+01 -.161E+01   0.205E+00 0.178E+00 0.178E+00   0.288E-04 -.438E-04 -.438E-04
   0.143E+01 -.143E+01 0.225E+01   -.161E+01 0.161E+01 -.246E+01   0.178E+00 -.178E+00 0.205E+00   -.438E-04 0.438E-04 0.288E-04
   0.143E+01 0.225E+01 -.143E+01   -.161E+01 -.246E+01 0.161E+01   0.178E+00 0.205E+00 -.178E+00   -.438E-04 0.288E-04 0.438E-04
   -.143E+01 -.225E+01 0.143E+01   0.161E+01 0.246E+01 -.161E+01   -.178E+00 -.205E+00 0.178E+00   0.438E-04 -.288E-04 -.438E-04
   -.143E+01 0.143E+01 -.225E+01   0.161E+01 -.161E+01 0.246E+01   -.178E+00 0.178E+00 -.205E+00   0.438E-04 -.438E-04 -.288E-04
   -.152E-12 0.771E-12 -.106E-11   0.442E-13 -.333E-15 -.142E-13   -.726E-27 0.354E-27 0.129E-26   0.454E-12 -.224E-12 -.276E-12
   0.768E-07 0.253E+02 -.253E+02   -.152E-12 -.240E+02 0.240E+02   -.699E-19 -.130E+01 0.130E+01   0.223E-12 0.611E-03 -.611E-03
   -.366E+02 -.161E+02 0.366E+02   0.368E+02 0.135E+02 -.368E+02   -.135E+00 0.260E+01 0.135E+00   0.149E-02 0.169E-03 -.149E-02
   0.366E+02 -.366E+02 0.161E+02   -.368E+02 0.368E+02 -.135E+02   0.135E+00 -.135E+00 -.260E+01   -.149E-02 0.149E-02 -.169E-03
   -.919E-11 0.408E-10 0.563E-11   -.150E-12 -.199E-12 -.153E-12   0.149E-25 -.638E-26 0.246E-25   0.163E-11 0.812E-12 0.703E-12
   0.321E-11 -.615E-12 0.197E-10   0.329E-13 0.704E-13 -.284E-13   0.373E-25 0.153E-25 -.212E-25   -.252E-11 -.271E-11 0.840E-12
   -.366E+02 0.366E+02 -.161E+02   0.368E+02 -.368E+02 0.135E+02   -.135E+00 0.135E+00 0.260E+01   0.149E-02 -.149E-02 0.169E-03
   -.253E+02 0.576E-07 -.253E+02   0.240E+02 0.240E-13 0.240E+02   0.130E+01 -.670E-19 0.130E+01   -.611E-03 -.428E-12 -.611E-03
   0.161E+02 0.366E+02 0.366E+02   -.135E+02 -.368E+02 -.368E+02   -.260E+01 0.135E+00 0.135E+00   -.169E-03 -.149E-02 -.149E-02
   0.366E+02 0.161E+02 -.366E+02   -.368E+02 -.135E+02 0.368E+02   0.135E+00 -.260E+01 -.135E+00   -.149E-02 -.169E-03 0.149E-02
   -.253E+02 -.253E+02 0.135E-04   0.240E+02 0.240E+02 -.178E-13   0.130E+01 0.130E+01 -.423E-20   -.611E-03 -.611E-03 0.909E-12
   -.768E-07 -.253E+02 0.253E+02   -.324E-13 0.240E+02 -.240E+02   0.124E-18 0.130E+01 -.130E+01   -.199E-11 -.611E-03 0.611E-03
   0.310E-11 0.347E-11 0.176E-10   -.349E-13 0.269E-13 0.119E-12   0.180E-25 0.144E-25 0.569E-26   0.183E-11 0.983E-12 -.440E-11
   0.253E+02 -.576E-07 0.253E+02   -.240E+02 0.249E-13 -.240E+02   -.130E+01 -.168E-18 -.130E+01   0.611E-03 -.163E-11 0.611E-03
   0.253E+02 0.253E+02 -.135E-04   -.240E+02 -.240E+02 -.121E-12   -.130E+01 -.130E+01 -.200E-18   0.611E-03 0.611E-03 -.869E-11
   -.161E+02 -.366E+02 -.366E+02   0.135E+02 0.368E+02 0.368E+02   0.260E+01 -.135E+00 -.135E+00   0.169E-03 0.149E-02 0.149E-02
   0.762E-11 0.307E-10 0.350E-10   -.430E-12 -.123E-12 -.199E-12   -.145E-26 -.107E-25 0.143E-25   -.326E-11 -.259E-11 -.267E-11
   -.211E+03 -.158E+03 0.211E+03   0.213E+03 0.159E+03 -.213E+03   -.207E+01 -.701E+00 0.207E+01   -.375E-03 0.593E-03 0.375E-03
   0.194E+03 -.194E+03 0.200E+03   -.194E+03 0.194E+03 -.199E+03   0.421E-01 -.421E-01 -.172E+00   -.440E-03 0.440E-03 0.345E-03
   0.219E+03 -.219E+03 -.219E+03   -.223E+03 0.223E+03 0.223E+03   0.330E+01 -.330E+01 -.330E+01   -.535E-03 0.535E-03 0.535E-03
   -.200E+03 -.194E+03 -.194E+03   0.199E+03 0.194E+03 0.194E+03   0.172E+00 -.421E-01 -.421E-01   -.345E-03 0.440E-03 0.440E-03
   -.211E+03 0.211E+03 -.158E+03   0.213E+03 -.213E+03 0.159E+03   -.207E+01 0.207E+01 -.701E+00   -.375E-03 0.375E-03 0.593E-03
   0.194E+03 0.200E+03 -.194E+03   -.194E+03 -.199E+03 0.194E+03   0.421E-01 -.172E+00 -.421E-01   -.440E-03 0.345E-03 0.440E-03
   0.158E+03 0.211E+03 0.211E+03   -.159E+03 -.213E+03 -.213E+03   0.701E+00 0.207E+01 0.207E+01   -.593E-03 0.375E-03 0.375E-03
   -.219E+03 0.219E+03 0.219E+03   0.223E+03 -.223E+03 -.223E+03   -.330E+01 0.330E+01 0.330E+01   0.535E-03 -.535E-03 -.535E-03
   -.183E+03 -.178E+03 0.193E+03   0.183E+03 0.178E+03 -.193E+03   -.445E-01 0.294E+00 -.316E+00   -.593E-03 -.740E-04 0.314E-03
   -.178E+03 -.193E+03 -.183E+03   0.178E+03 0.193E+03 0.183E+03   0.294E+00 0.316E+00 -.445E-01   -.740E-04 -.314E-03 -.593E-03
   -.183E+03 0.193E+03 -.178E+03   0.183E+03 -.193E+03 0.178E+03   -.445E-01 -.316E+00 0.294E+00   -.593E-03 0.314E-03 -.740E-04
   -.186E+03 0.189E+03 0.186E+03   0.186E+03 -.188E+03 -.186E+03   -.210E+00 -.692E+00 0.210E+00   -.455E-03 -.465E-03 0.455E-03
   0.200E+03 0.194E+03 0.194E+03   -.199E+03 -.194E+03 -.194E+03   -.172E+00 0.421E-01 0.421E-01   0.345E-03 -.440E-03 -.440E-03
   0.211E+03 0.158E+03 -.211E+03   -.213E+03 -.159E+03 0.213E+03   0.207E+01 0.701E+00 -.207E+01   0.375E-03 -.593E-03 -.375E-03
   0.189E+03 -.186E+03 -.186E+03   -.188E+03 0.186E+03 0.186E+03   -.692E+00 -.210E+00 -.210E+00   -.465E-03 -.455E-03 -.455E-03
   0.183E+03 -.193E+03 0.178E+03   -.183E+03 0.193E+03 -.178E+03   0.445E-01 0.316E+00 -.294E+00   0.593E-03 -.314E-03 0.740E-04
   -.194E+03 -.200E+03 0.194E+03   0.194E+03 0.199E+03 -.194E+03   -.421E-01 0.172E+00 0.421E-01   0.440E-03 -.345E-03 -.440E-03
   -.186E+03 0.186E+03 0.189E+03   0.186E+03 -.186E+03 -.188E+03   -.210E+00 0.210E+00 -.692E+00   -.455E-03 0.455E-03 -.465E-03
   0.178E+03 0.183E+03 0.193E+03   -.178E+03 -.183E+03 -.193E+03   -.294E+00 0.445E-01 -.316E+00   0.740E-04 0.593E-03 0.314E-03
   0.211E+03 -.211E+03 0.158E+03   -.213E+03 0.213E+03 -.159E+03   0.207E+01 -.207E+01 0.701E+00   0.375E-03 -.375E-03 -.593E-03
   0.186E+03 -.189E+03 -.186E+03   -.186E+03 0.188E+03 0.186E+03   0.210E+00 0.692E+00 -.210E+00   0.455E-03 0.465E-03 -.455E-03
   0.183E+03 0.178E+03 -.193E+03   -.183E+03 -.178E+03 0.193E+03   0.445E-01 -.294E+00 0.316E+00   0.593E-03 0.740E-04 -.314E-03
   -.193E+03 0.183E+03 -.178E+03   0.193E+03 -.183E+03 0.178E+03   0.316E+00 0.445E-01 0.294E+00   -.314E-03 0.593E-03 -.740E-04
   -.178E+03 -.183E+03 -.193E+03   0.178E+03 0.183E+03 0.193E+03   0.294E+00 -.445E-01 0.316E+00   -.740E-04 -.593E-03 -.314E-03
   -.193E+03 -.178E+03 0.183E+03   0.193E+03 0.178E+03 -.183E+03   0.316E+00 0.294E+00 0.445E-01   -.314E-03 -.740E-04 0.593E-03
   0.186E+03 -.186E+03 -.189E+03   -.186E+03 0.186E+03 0.188E+03   0.210E+00 -.210E+00 0.692E+00   0.455E-03 -.455E-03 0.465E-03
   -.194E+03 0.194E+03 -.200E+03   0.194E+03 -.194E+03 0.199E+03   -.421E-01 0.421E-01 0.172E+00   0.440E-03 -.440E-03 -.345E-03
   0.178E+03 0.193E+03 0.183E+03   -.178E+03 -.193E+03 -.183E+03   -.294E+00 -.316E+00 0.445E-01   0.740E-04 0.314E-03 0.593E-03
   -.158E+03 -.211E+03 -.211E+03   0.159E+03 0.213E+03 0.213E+03   -.701E+00 -.207E+01 -.207E+01   0.593E-03 -.375E-03 -.375E-03
   -.189E+03 0.186E+03 0.186E+03   0.188E+03 -.186E+03 -.186E+03   0.692E+00 0.210E+00 0.210E+00   0.465E-03 0.455E-03 0.455E-03
   0.193E+03 0.178E+03 -.183E+03   -.193E+03 -.178E+03 0.183E+03   -.316E+00 -.294E+00 -.445E-01   0.314E-03 0.740E-04 -.593E-03
   0.193E+03 -.183E+03 0.178E+03   -.193E+03 0.183E+03 -.178E+03   -.316E+00 -.445E-01 -.294E+00   0.314E-03 -.593E-03 0.740E-04
 -----------------------------------------------------------------------------------------------
   0.728E-10 0.172E-09 0.294E-09   0.568E-13 -.853E-13 -.227E-12   0.722E-15 -.493E-15 0.000E+00   -.839E-11 0.535E-11 0.547E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02143      0.01058      0.01058         0.002826     -0.002522     -0.002522
      2.37925      7.19146      7.19146        -0.002826      0.002522      0.002522
      4.79078      0.01058      4.77993         0.002522     -0.002522     -0.002826
      4.79078      4.77993      0.01058         0.002522     -0.002826     -0.002522
      7.21263      2.42211      7.19146        -0.002522      0.002826      0.002522
      7.21263      7.19146      2.42211        -0.002522      0.002522      0.002826
      1.20034      3.60102      3.60102        -0.000000     -0.000000      0.000000
      1.20034      1.18975      6.01229        -0.000000      0.001614     -0.001614
      8.37810      8.38749      6.02598        -0.003080      0.001945      0.003080
      3.62530      1.17606      8.41728         0.003080     -0.003080     -0.001945
      6.00170      8.40238      8.40238        -0.000000     -0.000000      0.000000
      1.20034      3.60102      8.40238        -0.000000     -0.000000      0.000000
      8.37810      6.02598      8.38749        -0.003080      0.003080      0.001945
      3.61161      3.60102      6.01229        -0.001614     -0.000000     -0.001614
      6.01660      6.02598      6.02598        -0.001945      0.003080      0.003080
      3.62530      8.41728      1.17606         0.003080     -0.001945     -0.003080
      3.61161      6.01229      3.60102        -0.001614     -0.001614      0.000000
      1.20034      6.01229      1.18975        -0.000000     -0.001614      0.001614
      1.20034      8.40238      3.60102        -0.000000     -0.000000      0.000000
      8.39180      3.60102      1.18975         0.001614     -0.000000      0.001614
      8.39180      1.18975      3.60102         0.001614      0.001614      0.000000
      5.98681      1.17606      1.17606         0.001945     -0.003080     -0.003080
      6.00170      3.60102      3.60102        -0.000000     -0.000000      0.000000
      1.03274      1.17998      3.76863         0.002871      0.000102     -0.002871
      6.12357      8.28052      6.13745         0.000943     -0.000943      0.001195
      3.75953      1.04183      1.04183         0.003160     -0.003160     -0.003160
      8.26664      8.28052      8.28052        -0.001195     -0.000943     -0.000943
      1.03274      3.76863      1.17998         0.002871     -0.002871      0.000102
      6.12357      6.13745      8.28052         0.000943      0.001195     -0.000943
      3.62138      3.76863      3.76863        -0.000102     -0.002871     -0.002871
      8.24387      6.16021      6.16021        -0.003160      0.003160      0.003160
      1.05499      5.86362      8.52157         0.003259     -0.002160      0.004792
      3.46294      8.28320      3.45568        -0.002160     -0.004792      0.003259
      1.05499      8.52157      5.86362         0.003259      0.004792     -0.002160
      3.47180      6.12401      1.32956        -0.000378     -0.003709      0.000378
      3.73677      8.52425      8.52425         0.001195      0.000943      0.000943
      1.36795      6.02206      3.43342        -0.002871     -0.000102      0.002871
      3.72333      5.87248      5.87248        -0.003709     -0.000378     -0.000378
      1.34569      8.28320      1.33842        -0.003259     -0.004792      0.002160
      5.87983      1.06459      8.52425        -0.000943     -0.001195      0.000943
      3.47180      1.32956      6.12401        -0.000378      0.000378     -0.003709
      8.54046      3.74637      8.52157         0.002160     -0.003259      0.004792
      1.36795      3.43342      6.02206        -0.002871      0.002871     -0.000102
      8.53160      1.07804      5.87248         0.000378      0.003709     -0.000378
      1.34569      1.33842      8.28320        -0.003259      0.002160     -0.004792
      5.88252      3.74637      5.86362        -0.004792     -0.003259     -0.002160
      3.46294      3.45568      8.28320        -0.002160      0.003259     -0.004792
      5.88252      5.86362      3.74637        -0.004792     -0.002160     -0.003259
      8.53160      5.87248      1.07804         0.000378     -0.000378      0.003709
      5.87983      8.52425      1.06459        -0.000943      0.000943     -0.001195
      8.54046      8.52157      3.74637         0.002160      0.004792     -0.003259
      8.38203      3.43342      3.43342         0.000102      0.002871      0.002871
      8.28008      1.32956      1.32956         0.003709      0.000378      0.000378
      6.12089      1.33842      3.45568         0.004792      0.002160      0.003259
      6.12089      3.45568      1.33842         0.004792      0.003259      0.002160
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.99163437 eV

  energy  without entropy=     -299.99163437  energy(sigma->0) =     -299.99163437
 
 d Force = 0.1989805E-03[ 0.516E-04, 0.346E-03]  d Energy =-0.2335898E-03 0.433E-03
 d Force =-0.1125604E+01[-0.113E+01,-0.112E+01]  d Ewald  =-0.1125605E+01 0.824E-06


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


    POTLOK:  cpu time    0.1020: real time    0.1025


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


 Conjugate gradient step on ions:
 trial-energy change:    0.000234  1 .order   -0.000199   -0.000346   -0.000052
  (g-gl).g = 0.142E-03      g.g   = 0.181E-03  gl.gl    = 0.608E-03
 g(Force)  = 0.181E-03   g(Stress)= 0.000E+00 ortho     = 0.115E-04
 gamma     =   0.23446
 trial     =   1.88106
 opt step  =   2.21071  (harmonic =   2.21071) maximal distance =0.00172802
 next E    =  -299.992071   (d E  =  -0.00020)


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time  103.8086: real time  104.5019
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.388   0.359   0.000   0.747
    2        0.388   0.359   0.000   0.747
    3        0.387   0.360   0.000   0.747
    4        0.388   0.360   0.000   0.748
    5        0.388   0.360   0.000   0.748
    6        0.387   0.360   0.000   0.747
    7        0.382   0.316   0.000   0.697
    8        0.422   6.533   7.372  14.327
    9        0.420   6.521   7.394  14.334
   10        0.420   6.521   7.385  14.326
   11        0.416   6.518   7.424  14.358
   12        0.393   6.455   7.380  14.228
   13        0.420   6.521   7.385  14.326
   14        0.422   6.532   7.423  14.377
   15        0.419   6.521   7.477  14.416
   16        0.420   6.521   7.394  14.334
   17        0.422   6.533   7.444  14.398
   18        0.422   6.533   7.372  14.327
   19        0.392   6.460   7.379  14.231
   20        0.422   6.532   7.423  14.377
   21        0.422   6.533   7.444  14.398
   22        0.419   6.521   7.477  14.416
   23        0.391   6.464   7.457  14.312
   24        1.343   2.342   0.000   3.686
   25        1.328   2.385   0.000   3.713
   26        1.358   2.300   0.000   3.658
   27        1.328   2.379   0.000   3.706
   28        1.342   2.337   0.000   3.680
   29        1.328   2.384   0.000   3.712
   30        1.344   2.361   0.000   3.705
   31        1.358   2.300   0.000   3.658
   32        1.326   2.388   0.000   3.714
   33        1.327   2.389   0.000   3.716
   34        1.326   2.388   0.000   3.714
   35        1.328   2.387   0.000   3.715
   36        1.328   2.379   0.000   3.706
   37        1.343   2.342   0.000   3.686
   38        1.329   2.386   0.000   3.715
   39        1.326   2.388   0.000   3.714
   40        1.328   2.384   0.000   3.712
   41        1.327   2.388   0.000   3.715
   42        1.327   2.389   0.000   3.716
   43        1.342   2.337   0.000   3.680
   44        1.328   2.387   0.000   3.715
   45        1.326   2.388   0.000   3.714
   46        1.328   2.394   0.000   3.722
   47        1.327   2.389   0.000   3.716
   48        1.328   2.393   0.000   3.722
   49        1.327   2.388   0.000   3.715
   50        1.328   2.385   0.000   3.713
   51        1.327   2.389   0.000   3.716
   52        1.344   2.361   0.000   3.705
   53        1.329   2.386   0.000   3.715
   54        1.328   2.393   0.000   3.722
   55        1.328   2.394   0.000   3.722
--------------------------------------------------
tot         51.982 182.673 118.629 353.283
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.002   0.003   0.000   0.005
    2        0.002   0.003   0.000   0.005
    3        0.001   0.003   0.000   0.004
    4        0.002   0.004   0.000   0.006
    5        0.002   0.004   0.000   0.006
    6        0.001   0.003   0.000   0.004
    7        0.019   0.027   0.000   0.046
    8       -0.000   0.000   0.014   0.014
    9       -0.000   0.000   0.040   0.041
   10       -0.000   0.001   0.049   0.049
   11        0.001   0.001   0.258   0.260
   12        0.004   0.005   0.558   0.567
   13       -0.000   0.001   0.049   0.049
   14       -0.000  -0.000   0.023   0.022
   15       -0.000   0.000   0.065   0.064
   16       -0.000   0.000   0.040   0.041
   17       -0.000  -0.000   0.040   0.040
   18       -0.000   0.000   0.014   0.014
   19        0.004   0.007   0.555   0.566
   20       -0.000  -0.000   0.023   0.022
   21       -0.000  -0.000   0.040   0.040
   22       -0.000   0.000   0.065   0.064
   23        0.004   0.008   0.647   0.659
   24        0.006   0.007   0.000   0.014
   25        0.003  -0.002   0.000   0.001
   26        0.000  -0.005   0.000  -0.004
   27        0.003  -0.006   0.000  -0.003
   28        0.005   0.004   0.000   0.009
   29        0.003  -0.002   0.000   0.001
   30        0.007   0.023   0.000   0.030
   31        0.000  -0.005   0.000  -0.004
   32        0.003  -0.006   0.000  -0.003
   33        0.002  -0.006   0.000  -0.004
   34        0.002  -0.005   0.000  -0.003
   35        0.001  -0.000   0.000   0.001
   36        0.003  -0.006   0.000  -0.003
   37        0.006   0.007   0.000   0.014
   38        0.001  -0.001   0.000   0.000
   39        0.002  -0.005   0.000  -0.003
   40        0.003  -0.002   0.000   0.001
   41        0.001  -0.001   0.000   0.000
   42        0.003  -0.006   0.000  -0.003
   43        0.005   0.004   0.000   0.009
   44        0.001  -0.000   0.000   0.001
   45        0.003  -0.006   0.000  -0.003
   46        0.003  -0.002   0.000   0.001
   47        0.003  -0.006   0.000  -0.003
   48        0.003  -0.003   0.000   0.000
   49        0.001  -0.001   0.000   0.000
   50        0.003  -0.002   0.000   0.001
   51        0.002  -0.006   0.000  -0.004
   52        0.007   0.023   0.000   0.030
   53        0.001  -0.001   0.000   0.000
   54        0.003  -0.003   0.000   0.000
   55        0.003  -0.002   0.000   0.001
--------------------------------------------------
tot          0.130   0.047   2.480   2.657
 
 BZINTS: Fermi energy:  6.934057;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.329098

 total amount of memory used by VASP MPI-rank0   114849. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      21847. kBytes
   fftplans  :       3667. kBytes
   grid      :      35562. kBytes
   one-center:       1710. kBytes
   wavefun   :      22063. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2309.563
                            User time (sec):     2300.007
                          System time (sec):        9.557
                         Elapsed time (sec):     2325.669
  
                   Maximum memory used (kb):      345920.
                   Average memory used (kb):           0.
  
                          Minor page faults:      2228766
                          Major page faults:          119
                 Voluntary context switches:        28608
