 vasp.5.4.4.2.16052018-CX13-ORIG (build Jul 06 2020 08:41:35) complex           
  
 executed on   Pi1911m201i197avx2 date 2023.12.24  22:58:25
 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  0.250  0.250  0.250-  24 2.30  26 2.30  28 2.30  30 2.30
   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 2.30
  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   7 2.30
  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 2.30
  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 2.30
  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
  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
  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
  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 24 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry D_2d.
 The point group associated with its full space group is T_d .


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 24 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry D_2d.
 The point group associated with its full space group is T_d .


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 24 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The magnetic configuration has the point symmetry D_2d.
 The point group associated with its full space group is T_d .


 Subroutine INISYM returns: Found 24 space group operations
 (whereof  8 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   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    4    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    5     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    6    -1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    7     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
    9     1.000000   120.000000    -0.577350    -0.577350    -0.577350     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    90.000000     0.000000     0.000000    -1.000000     0.500000     0.500000     0.000000
   12    -1.000000    90.000000     0.000000     1.000000     0.000000     0.500000     0.000000     0.500000
   13     1.000000   120.000000    -0.577350     0.577350     0.577350     0.500000     0.500000     0.000000
   14     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.500000     0.000000     0.500000
   15    -1.000000    90.000000     0.000000     0.000000     1.000000     0.500000     0.500000     0.000000
   16    -1.000000   180.000000     0.707107     0.000000     0.707107     0.500000     0.000000     0.500000
   17     1.000000   120.000000     0.577350    -0.577350     0.577350     0.500000     0.500000     0.000000
   18     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.500000     0.000000     0.500000
   19    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.500000     0.000000     0.500000
   20    -1.000000   180.000000     0.707107     0.707107     0.000000     0.500000     0.500000     0.000000
   21     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.500000     0.000000     0.500000
   22     1.000000   120.000000     0.577350     0.577350    -0.577350     0.500000     0.500000     0.000000
   23    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.500000     0.500000     0.000000
   24    -1.000000   180.000000     0.707107     0.000000    -0.707107     0.500000     0.000000     0.500000
 
 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
   0.25000000  0.25000000  0.25000000
   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
   2.40068127  2.40068127  2.40068127
   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    0.0026: real time    0.0026


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


    POTLOK:  cpu time    0.1003: real time    0.1135
    SETDIJ:  cpu time    0.0150: real time    0.0155
     EDDAV:  cpu time    8.8193: real time    8.8762
 BZINTS: Fermi energy: 22.520661;453.000000 electrons
         Band energy:1390.572514;  BLOECHL correction: -0.077208
       DOS:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    8.9391: real time    9.0095

 eigenvalue-minimisations  :  5424
 total energy-change (2. order) : 0.5155991E+04  (-0.2241390E+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  =    -29723.10741349
  -Hartree energ DENC   =    -23057.08533601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.55286006
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      1390.57251410
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      5155.99067070 eV

  energy without entropy =     5155.99067070  energy(sigma->0) =     5155.99067070


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




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


     EDDAV:  cpu time    8.7353: real time    8.7990
 BZINTS: Fermi energy: 10.388636;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.004668
       DOS:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    8.7384: real time    8.8021

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.4796308E+04  (-0.4482400E+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  =    -29723.10741349
  -Hartree energ DENC   =    -23057.08533601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.55286006
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3405.73516272
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       359.68299389 eV

  energy without entropy =      359.68299389  energy(sigma->0) =      359.68299389


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




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


     EDDAV:  cpu time    9.7510: real time    9.8162
 BZINTS: Fermi energy:  9.126131;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.209011
       DOS:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    9.7543: real time    9.8195

 eigenvalue-minimisations  :  6048
 total energy-change (2. order) :-0.6463558E+03  (-0.6105496E+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  =    -29723.10741349
  -Hartree energ DENC   =    -23057.08533601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.55286006
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4052.09095732
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -286.67280072 eV

  energy without entropy =     -286.67280072  energy(sigma->0) =     -286.67280072


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




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


     EDDAV:  cpu time   10.3912: real time   10.4610
 BZINTS: Fermi energy:  9.040300;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.249967
       DOS:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   10.3944: real time   10.4643

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) :-0.3202030E+02  (-0.3170093E+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  =    -29723.10741349
  -Hartree energ DENC   =    -23057.08533601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.55286006
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4084.11125763
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -318.69310103 eV

  energy without entropy =     -318.69310103  energy(sigma->0) =     -318.69310103


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




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


     EDDAV:  cpu time   10.3117: real time   10.3825
 BZINTS: Fermi energy:  9.037458;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.248330
       DOS:  cpu time    0.0033: real time    0.0033
    CHARGE:  cpu time    0.5178: real time    0.5216
    MIXING:  cpu time    0.0040: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   10.8368: real time   10.9115

 eigenvalue-minimisations  :  6480
 total energy-change (2. order) :-0.5783583E+00  (-0.5787405E+00)
 number of electron     452.9999419 magnetization      82.3066072
 augmentation part      110.9738622 magnetization      64.8464404

 Broyden mixing:
  rms(total) = 0.10058E+02    rms(broyden)= 0.10058E+02
  rms(prec ) = 0.11716E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -23057.08533601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.55286006
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4084.68961590
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.27145929 eV

  energy without entropy =     -319.27145929  energy(sigma->0) =     -319.27145929


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




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


    POTLOK:  cpu time    0.0917: real time    0.0971
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    9.5793: real time    9.6412
 BZINTS: Fermi energy:  5.243589;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.124431
       DOS:  cpu time    0.0063: real time    0.0064
    CHARGE:  cpu time    0.5013: real time    0.5044
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   10.1943: real time   10.2649

 eigenvalue-minimisations  :  5952
 total energy-change (2. order) :-0.1392219E+03  (-0.5840906E+02)
 number of electron     452.9999181 magnetization      71.9139540
 augmentation part      168.8865396 magnetization      63.3106079

 Broyden mixing:
  rms(total) = 0.15952E+02    rms(broyden)= 0.15952E+02
  rms(prec ) = 0.19167E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1321
  0.1321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -21442.01700981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1650.08456693
  PAW double counting   =     49535.95293417   -52160.49176163
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5991.92064908
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -458.49335085 eV

  energy without entropy =     -458.49335085  energy(sigma->0) =     -458.49335085


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




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


    POTLOK:  cpu time    0.0959: real time    0.0979
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.2794: real time   10.3434
 BZINTS: Fermi energy:  5.956502;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.217370
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5062: real time    0.5093
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   10.9013: real time   10.9706

 eigenvalue-minimisations  :  6480
 total energy-change (2. order) : 0.1699956E+03  (-0.2689830E+02)
 number of electron     452.9999389 magnetization      48.5633333
 augmentation part      143.2086659 magnetization      44.5045375

 Broyden mixing:
  rms(total) = 0.58253E+01    rms(broyden)= 0.58230E+01
  rms(prec ) = 0.67227E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5978
  0.5978  0.5978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22360.61164893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1668.46602832
  PAW double counting   =     52863.94789181   -55682.14787395
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4728.05070424
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -288.49773842 eV

  energy without entropy =     -288.49773842  energy(sigma->0) =     -288.49773842


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




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


    POTLOK:  cpu time    0.0911: real time    0.0960
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.4546: real time   10.5236
 BZINTS: Fermi energy:  6.718796;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.343591
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5061: real time    0.5091
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   11.0720: real time   11.1489

 eigenvalue-minimisations  :  6624
 total energy-change (2. order) :-0.1228494E+01  (-0.7362036E+01)
 number of electron     452.9999493 magnetization      18.0389182
 augmentation part      130.9606357 magnetization      16.7498956

 Broyden mixing:
  rms(total) = 0.28493E+01    rms(broyden)= 0.28471E+01
  rms(prec ) = 0.29236E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8225
  1.3624  0.4425  0.6627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22684.91121850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1669.33767564
  PAW double counting   =     57921.91841330   -60774.41616720
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4371.55350392
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -289.72623211 eV

  energy without entropy =     -289.72623211  energy(sigma->0) =     -289.72623211


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




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


    POTLOK:  cpu time    0.0955: real time    0.0968
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.8075: real time   10.8768
 BZINTS: Fermi energy:  6.785908;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.443147
       DOS:  cpu time    0.0054: real time    0.0054
    CHARGE:  cpu time    0.5112: real time    0.5144
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   11.4351: real time   11.5090

 eigenvalue-minimisations  :  6816
 total energy-change (2. order) :-0.8411263E+01  (-0.2671214E+01)
 number of electron     452.9999473 magnetization      13.3694287
 augmentation part      133.3152136 magnetization      10.8942631

 Broyden mixing:
  rms(total) = 0.20183E+01    rms(broyden)= 0.20175E+01
  rms(prec ) = 0.26868E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8070
  1.5193  0.7116  0.4986  0.4986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22644.08731830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.00538248
  PAW double counting   =     63138.92855183   -65970.94846385
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4434.93421563
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -298.13749490 eV

  energy without entropy =     -298.13749490  energy(sigma->0) =     -298.13749490


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




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


    POTLOK:  cpu time    0.0928: real time    0.0960
    SETDIJ:  cpu time    0.0129: real time    0.0129
     EDDAV:  cpu time    9.9163: real time    9.9857
 BZINTS: Fermi energy:  6.569593;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.046526
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    0.5038: real time    0.5082
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   10.5334: real time   10.6105

 eigenvalue-minimisations  :  6192
 total energy-change (2. order) :-0.5474313E+01  (-0.2777523E+01)
 number of electron     452.9999466 magnetization      11.4568460
 augmentation part      131.6617902 magnetization      10.1480313

 Broyden mixing:
  rms(total) = 0.32330E+01    rms(broyden)= 0.32315E+01
  rms(prec ) = 0.47891E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7053
  1.5489  0.7091  0.5375  0.5375  0.1934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22679.03746841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.06145529
  PAW double counting   =     63339.83354611   -66177.89007679
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4399.47783293
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -303.61180816 eV

  energy without entropy =     -303.61180816  energy(sigma->0) =     -303.61180816


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




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


    POTLOK:  cpu time    0.0911: real time    0.0970
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   10.3858: real time   10.4527
 BZINTS: Fermi energy:  6.959897;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.534613
       DOS:  cpu time    0.0050: real time    0.0050
    CHARGE:  cpu time    0.5127: real time    0.5160
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   11.0103: real time   11.0865

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) : 0.4333294E+01  (-0.3829758E+01)
 number of electron     452.9999488 magnetization       7.4002859
 augmentation part      131.8798371 magnetization       5.6235181

 Broyden mixing:
  rms(total) = 0.58066E+00    rms(broyden)= 0.57672E+00
  rms(prec ) = 0.68063E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7882
  1.4494  1.4494  0.6093  0.5305  0.5305  0.1601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22695.75422584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.40092814
  PAW double counting   =     63190.62433815   -66033.79066118
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4373.65746244
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.27851459 eV

  energy without entropy =     -299.27851459  energy(sigma->0) =     -299.27851459


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




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


    POTLOK:  cpu time    0.0928: real time    0.0965
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    9.9516: real time   10.0154
 BZINTS: Fermi energy:  6.945918;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.514521
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5134: real time    0.5169
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   10.5783: real time   10.6491

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) :-0.6255409E+00  (-0.1467548E+00)
 number of electron     452.9999485 magnetization       3.5690490
 augmentation part      132.1125447 magnetization       2.3063859

 Broyden mixing:
  rms(total) = 0.35844E+00    rms(broyden)= 0.35822E+00
  rms(prec ) = 0.44350E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8628
  1.6336  1.6336  0.7994  0.7994  0.5066  0.5066  0.1604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22697.12138743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.45987162
  PAW double counting   =     63033.06476371   -65877.59617787
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4371.60969413
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.90405552 eV

  energy without entropy =     -299.90405552  energy(sigma->0) =     -299.90405552


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




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


    POTLOK:  cpu time    0.0947: real time    0.0966
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.7340: real time   10.8049
 BZINTS: Fermi energy:  6.949541;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.493300
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5077: real time    0.5108
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time   11.3572: real time   11.4331

 eigenvalue-minimisations  :  6768
 total energy-change (2. order) :-0.1396579E+00  (-0.3577068E-01)
 number of electron     452.9999484 magnetization       2.7987220
 augmentation part      132.1031207 magnetization       2.0143929

 Broyden mixing:
  rms(total) = 0.14559E+00    rms(broyden)= 0.14550E+00
  rms(prec ) = 0.15346E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8886
  1.7670  1.7670  0.8898  0.8898  0.5114  0.5114  0.6120  0.1604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22706.37079386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.73726896
  PAW double counting   =     63097.93240576   -65942.61508313
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.62607971
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.04371341 eV

  energy without entropy =     -300.04371341  energy(sigma->0) =     -300.04371341


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




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


    POTLOK:  cpu time    0.0921: real time    0.0965
    SETDIJ:  cpu time    0.0129: real time    0.0129
     EDDAV:  cpu time   10.0846: real time   10.1500
 BZINTS: Fermi energy:  6.957837;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.498964
       DOS:  cpu time    0.0047: real time    0.0048
    CHARGE:  cpu time    0.5077: real time    0.5110
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   10.7052: real time   10.7784

 eigenvalue-minimisations  :  6288
 total energy-change (2. order) :-0.2140628E-01  (-0.4823640E-02)
 number of electron     452.9999485 magnetization       2.4039127
 augmentation part      132.0246807 magnetization       1.7309912

 Broyden mixing:
  rms(total) = 0.88988E-01    rms(broyden)= 0.88951E-01
  rms(prec ) = 0.92042E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9404
  2.1560  1.6232  1.1204  1.1204  0.5099  0.5099  0.6318  0.6318  0.1604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22710.40283346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.82222401
  PAW double counting   =     63120.39133086   -65964.69947027
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.07493940
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.06511969 eV

  energy without entropy =     -300.06511969  energy(sigma->0) =     -300.06511969


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




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


    POTLOK:  cpu time    0.0939: real time    0.0969
    SETDIJ:  cpu time    0.0128: real time    0.0129
     EDDAV:  cpu time   10.8603: real time   10.9275
 BZINTS: Fermi energy:  6.957966;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.504200
       DOS:  cpu time    0.0045: real time    0.0046
    CHARGE:  cpu time    0.5114: real time    0.5146
    MIXING:  cpu time    0.0031: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   11.4862: real time   11.5597

 eigenvalue-minimisations  :  6864
 total energy-change (2. order) :-0.9048374E-02  (-0.6288069E-03)
 number of electron     452.9999485 magnetization       2.1186322
 augmentation part      132.0460219 magnetization       1.5041730

 Broyden mixing:
  rms(total) = 0.56369E-01    rms(broyden)= 0.56331E-01
  rms(prec ) = 0.58983E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9436
  2.3851  1.3598  1.2076  1.2076  0.7599  0.7599  0.5147  0.5147  0.5665  0.1604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22710.41735112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.79905309
  PAW double counting   =     63157.17659943   -66000.95801537
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.57302267
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.07416807 eV

  energy without entropy =     -300.07416807  energy(sigma->0) =     -300.07416807


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




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


    POTLOK:  cpu time    0.0951: real time    0.0967
    SETDIJ:  cpu time    0.0128: real time    0.0129
     EDDAV:  cpu time   10.2364: real time   10.3043
 BZINTS: Fermi energy:  6.960077;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.507944
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5106: real time    0.5144
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time   10.8634: real time   10.9367

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) :-0.6063513E-02  (-0.2474343E-03)
 number of electron     452.9999485 magnetization       1.9920151
 augmentation part      132.0409329 magnetization       1.4312981

 Broyden mixing:
  rms(total) = 0.41789E-01    rms(broyden)= 0.41733E-01
  rms(prec ) = 0.44782E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9875
  2.4566  1.4694  1.3614  1.3614  0.8994  0.8994  0.1604  0.5122  0.5122  0.6151
  0.6151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22711.07627064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.80976789
  PAW double counting   =     63163.72693718   -66007.31655802
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.12267656
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.08023158 eV

  energy without entropy =     -300.08023158  energy(sigma->0) =     -300.08023158


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




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


    POTLOK:  cpu time    0.0934: real time    0.0962
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.9427: real time   11.0139
 BZINTS: Fermi energy:  6.961512;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.510171
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5153: real time    0.5184
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time   11.5724: real time   11.6496

 eigenvalue-minimisations  :  6912
 total energy-change (2. order) :-0.3334746E-02  (-0.8622643E-04)
 number of electron     452.9999485 magnetization       1.7348814
 augmentation part      132.0293485 magnetization       1.2083558

 Broyden mixing:
  rms(total) = 0.32908E-01    rms(broyden)= 0.32863E-01
  rms(prec ) = 0.34579E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0879
  2.7427  1.7957  1.7957  1.4300  1.0735  1.0735  0.1604  0.5130  0.5130  0.6852
  0.6852  0.5865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22711.38714852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.81645559
  PAW double counting   =     63147.69219106   -65991.25279486
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.85083817
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.08356633 eV

  energy without entropy =     -300.08356633  energy(sigma->0) =     -300.08356633


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




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


    POTLOK:  cpu time    0.0969: real time    0.0975
    SETDIJ:  cpu time    0.0131: real time    0.0132
     EDDAV:  cpu time   10.6907: real time   10.7589
 BZINTS: Fermi energy:  6.963029;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.513150
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5145: real time    0.5175
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time   11.3232: real time   11.3953

 eigenvalue-minimisations  :  6768
 total energy-change (2. order) :-0.4310411E-02  (-0.1322182E-03)
 number of electron     452.9999485 magnetization       1.4599673
 augmentation part      132.0193248 magnetization       0.9900291

 Broyden mixing:
  rms(total) = 0.20989E-01    rms(broyden)= 0.20849E-01
  rms(prec ) = 0.21274E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1801
  3.8967  2.0000  2.0000  1.2340  1.2340  1.0203  0.1604  0.7873  0.7873  0.5130
  0.5130  0.6075  0.5878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22711.72134906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.81721931
  PAW double counting   =     63133.50229082   -65976.99735872
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.58724765
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.08787674 eV

  energy without entropy =     -300.08787674  energy(sigma->0) =     -300.08787674


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




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


    POTLOK:  cpu time    0.0917: real time    0.0967
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.9801: real time   11.0503
 BZINTS: Fermi energy:  6.964572;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.516252
       DOS:  cpu time    0.0050: real time    0.0050
    CHARGE:  cpu time    0.5129: real time    0.5161
    MIXING:  cpu time    0.0036: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time   11.6064: real time   11.6848

 eigenvalue-minimisations  :  6912
 total energy-change (2. order) :-0.3970887E-02  (-0.1487993E-03)
 number of electron     452.9999485 magnetization       1.2260017
 augmentation part      132.0107286 magnetization       0.8179172

 Broyden mixing:
  rms(total) = 0.14416E-01    rms(broyden)= 0.14178E-01
  rms(prec ) = 0.14406E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2276
  4.9417  2.0775  2.0775  1.2413  1.2413  0.1604  0.9200  0.9200  0.5132  0.5132
  0.7387  0.6917  0.5748  0.5748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22711.99516057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.81769408
  PAW double counting   =     63120.17458436   -65963.63766447
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.34986959
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.09184762 eV

  energy without entropy =     -300.09184762  energy(sigma->0) =     -300.09184762


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




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


    POTLOK:  cpu time    0.0933: real time    0.0961
    SETDIJ:  cpu time    0.0128: real time    0.0129
     EDDAV:  cpu time   11.6006: real time   11.6747
 BZINTS: Fermi energy:  6.965150;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.518352
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5153: real time    0.5188
    MIXING:  cpu time    0.0037: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time   12.2302: real time   12.3107

 eigenvalue-minimisations  :  7392
 total energy-change (2. order) :-0.2768389E-02  (-0.5476508E-04)
 number of electron     452.9999485 magnetization       1.0625802
 augmentation part      132.0090027 magnetization       0.7130500

 Broyden mixing:
  rms(total) = 0.10553E-01    rms(broyden)= 0.10297E-01
  rms(prec ) = 0.11136E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3040
  5.7895  2.1691  2.1691  1.2895  1.2895  1.0027  1.0027  0.1604  0.8402  0.8402
  0.5131  0.5131  0.7628  0.6089  0.6089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22711.98377655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.81317824
  PAW double counting   =     63111.14488855   -65954.61027928
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.35719554
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.09461601 eV

  energy without entropy =     -300.09461601  energy(sigma->0) =     -300.09461601


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




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


    POTLOK:  cpu time    0.0907: real time    0.0964
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   11.2463: real time   11.3235
 BZINTS: Fermi energy:  6.964846;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.518937
       DOS:  cpu time    0.0048: real time    0.0049
    CHARGE:  cpu time    0.5158: real time    0.5190
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   11.8746: real time   11.9609

 eigenvalue-minimisations  :  7152
 total energy-change (2. order) :-0.1236808E-02  (-0.5405328E-04)
 number of electron     452.9999485 magnetization       0.8021468
 augmentation part      132.0118633 magnetization       0.4935542

 Broyden mixing:
  rms(total) = 0.74694E-02    rms(broyden)= 0.72691E-02
  rms(prec ) = 0.75254E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4938
  8.6226  2.3818  2.3818  1.4787  1.4787  1.0658  1.0658  0.1604  0.8612  0.8612
  0.5130  0.5130  0.7192  0.5954  0.6008  0.6008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22711.83882023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.80530386
  PAW double counting   =     63110.88810821   -65954.35376434
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.49524889
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.09585282 eV

  energy without entropy =     -300.09585282  energy(sigma->0) =     -300.09585282


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




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


    POTLOK:  cpu time    0.0965: real time    0.0972
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.6276: real time   10.6952
 BZINTS: Fermi energy:  6.965016;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.520317
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5163: real time    0.5197
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   11.2622: real time   11.3340

 eigenvalue-minimisations  :  6672
 total energy-change (2. order) :-0.1867485E-02  (-0.7305744E-04)
 number of electron     452.9999485 magnetization       0.7676071
 augmentation part      132.0104690 magnetization       0.5294560

 Broyden mixing:
  rms(total) = 0.62855E-02    rms(broyden)= 0.58086E-02
  rms(prec ) = 0.65638E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4618
  8.8968  2.4652  2.4652  1.4294  1.4294  1.0811  1.0811  0.9863  0.1604  0.7641
  0.7641  0.5131  0.5131  0.5988  0.5591  0.5716  0.5716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22711.73151719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.79804231
  PAW double counting   =     63104.02285676   -65947.50136251
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.58430825
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.09772031 eV

  energy without entropy =     -300.09772031  energy(sigma->0) =     -300.09772031


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




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


    POTLOK:  cpu time    0.0963: real time    0.0972
    SETDIJ:  cpu time    0.0129: real time    0.0129
     EDDAV:  cpu time   10.1766: real time   10.2409
 BZINTS: Fermi energy:  6.964977;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.520513
       DOS:  cpu time    0.0051: real time    0.0052
    CHARGE:  cpu time    0.5178: real time    0.5210
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   10.8129: real time   10.8814

 eigenvalue-minimisations  :  6384
 total energy-change (2. order) :-0.3628067E-03  (-0.3262165E-04)
 number of electron     452.9999485 magnetization       0.7100566
 augmentation part      132.0111731 magnetization       0.4801073

 Broyden mixing:
  rms(total) = 0.49280E-02    rms(broyden)= 0.48655E-02
  rms(prec ) = 0.55791E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4293
  9.2666  2.4877  2.4877  1.4392  1.4392  1.1206  1.1206  0.1604  0.8710  0.8710
  0.7381  0.5685  0.5685  0.5133  0.5133  0.5965  0.5598  0.4051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22711.69426217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.79626895
  PAW double counting   =     63103.32339387   -65946.80517575
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.61687657
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.09808311 eV

  energy without entropy =     -300.09808311  energy(sigma->0) =     -300.09808311


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




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


    POTLOK:  cpu time    0.0955: real time    0.0962
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    9.7426: real time    9.8048
 BZINTS: Fermi energy:  6.964955;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.520758
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5206: real time    0.5238
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   10.3805: real time   10.4467

 eigenvalue-minimisations  :  6000
 total energy-change (2. order) :-0.3432306E-03  (-0.5092021E-05)
 number of electron     452.9999485 magnetization       0.6251301
 augmentation part      132.0111414 magnetization       0.4111179

 Broyden mixing:
  rms(total) = 0.46249E-02    rms(broyden)= 0.45815E-02
  rms(prec ) = 0.54616E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4833
 10.3622  2.5545  2.5545  1.4775  1.4775  1.0891  1.0891  1.0802  0.8007  0.8007
  0.1604  0.8127  0.7520  0.5132  0.5132  0.5873  0.5873  0.4855  0.4855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22711.66700274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.79449683
  PAW double counting   =     63102.55249059   -65946.03028794
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.64669166
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.09842634 eV

  energy without entropy =     -300.09842634  energy(sigma->0) =     -300.09842634


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




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


    POTLOK:  cpu time    0.0940: real time    0.0971
    SETDIJ:  cpu time    0.0129: real time    0.0129
     EDDAV:  cpu time   10.4892: real time   10.5580
 BZINTS: Fermi energy:  6.964979;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.521226
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    0.5182: real time    0.5215
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   11.1235: real time   11.1987

 eigenvalue-minimisations  :  6576
 total energy-change (2. order) :-0.5349700E-03  (-0.1827496E-04)
 number of electron     452.9999485 magnetization       0.5449290
 augmentation part      132.0107395 magnetization       0.3567519

 Broyden mixing:
  rms(total) = 0.42459E-02    rms(broyden)= 0.41499E-02
  rms(prec ) = 0.49772E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5319
 11.2489  2.5696  2.5696  1.6339  1.6339  1.2270  1.2270  1.0043  1.0043  0.1604
  0.8877  0.8877  0.5794  0.5794  0.5130  0.5130  0.6247  0.6247  0.5745  0.5745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22711.62295543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.79146630
  PAW double counting   =     63101.90580685   -65945.38158491
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.69026270
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.09896131 eV

  energy without entropy =     -300.09896131  energy(sigma->0) =     -300.09896131


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




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


    POTLOK:  cpu time    0.0953: real time    0.0961
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.6140: real time   10.6815
 BZINTS: Fermi energy:  6.965052;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.521654
       DOS:  cpu time    0.0043: real time    0.0043
    CHARGE:  cpu time    0.5200: real time    0.5242
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time   11.2513: real time   11.3240

 eigenvalue-minimisations  :  6720
 total energy-change (2. order) :-0.4765941E-03  (-0.1804659E-04)
 number of electron     452.9999485 magnetization       0.4626342
 augmentation part      132.0106592 magnetization       0.2980668

 Broyden mixing:
  rms(total) = 0.36509E-02    rms(broyden)= 0.35353E-02
  rms(prec ) = 0.42050E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6391
 13.2999  3.0279  2.4018  1.8962  1.8962  1.3133  1.3133  1.0604  1.0604  0.9775
  0.1604  0.7507  0.7507  0.6553  0.6553  0.5131  0.5131  0.6047  0.6047  0.4834
  0.4834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22711.60031082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.78944494
  PAW double counting   =     63100.94703344   -65944.41638476
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.71778928
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.09943791 eV

  energy without entropy =     -300.09943791  energy(sigma->0) =     -300.09943791


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




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


    POTLOK:  cpu time    0.0909: real time    0.0964
    SETDIJ:  cpu time    0.0133: real time    0.0134
     EDDAV:  cpu time   10.4216: real time   10.4879
 BZINTS: Fermi energy:  6.965087;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.522027
       DOS:  cpu time    0.0050: real time    0.0050
    CHARGE:  cpu time    0.5181: real time    0.5213
    MIXING:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time   11.0540: real time   11.1288

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) :-0.4116742E-03  (-0.1699538E-04)
 number of electron     452.9999485 magnetization       0.3589130
 augmentation part      132.0110313 magnetization       0.2192560

 Broyden mixing:
  rms(total) = 0.29734E-02    rms(broyden)= 0.28229E-02
  rms(prec ) = 0.33794E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7150
 14.7600  3.3960  2.4680  2.0442  2.0442  1.2919  1.2919  1.1055  1.1055  1.1266
  0.1604  0.7558  0.7558  0.7576  0.7576  0.5130  0.5130  0.6186  0.6186  0.5755
  0.5349  0.5349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22711.56969193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.78743473
  PAW double counting   =     63100.31802923   -65943.78089034
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.75329985
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.09984958 eV

  energy without entropy =     -300.09984958  energy(sigma->0) =     -300.09984958


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




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


    POTLOK:  cpu time    0.0904: real time    0.0974
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.4977: real time   10.5645
 BZINTS: Fermi energy:  6.965183;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.522440
       DOS:  cpu time    0.0048: real time    0.0049
    CHARGE:  cpu time    0.5201: real time    0.5235
    MIXING:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time   11.1309: real time   11.2081

 eigenvalue-minimisations  :  6624
 total energy-change (2. order) :-0.4265254E-03  (-0.2519154E-04)
 number of electron     452.9999485 magnetization       0.2294706
 augmentation part      132.0112309 magnetization       0.1214054

 Broyden mixing:
  rms(total) = 0.20884E-02    rms(broyden)= 0.17587E-02
  rms(prec ) = 0.21142E-02
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8897
 18.0745  4.3896  2.6339  2.1380  2.1380  1.4060  1.4060  1.2605  1.0345  1.0345
  0.1604  0.8425  0.8056  0.8056  0.7236  0.7236  0.6275  0.6275  0.5626  0.5130
  0.5130  0.5213  0.5213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22711.55366198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.78597276
  PAW double counting   =     63099.91460162   -65943.37011847
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.77563861
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.10027611 eV

  energy without entropy =     -300.10027611  energy(sigma->0) =     -300.10027611


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




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


    POTLOK:  cpu time    0.0933: real time    0.0971
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.5641: real time   10.6322
 BZINTS: Fermi energy:  6.965267;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.522721
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5181: real time    0.5212
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time   11.1984: real time   11.2736

 eigenvalue-minimisations  :  6672
 total energy-change (2. order) :-0.3064138E-03  (-0.4067613E-04)
 number of electron     452.9999485 magnetization       0.1499552
 augmentation part      132.0109919 magnetization       0.0807899

 Broyden mixing:
  rms(total) = 0.18599E-02    rms(broyden)= 0.12295E-02
  rms(prec ) = 0.16062E-02
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0096
 20.9722  5.3201  2.6912  2.0625  2.0625  1.4641  1.4641  1.2713  1.0261  1.0261
  1.0285  0.1604  0.8110  0.8110  0.7434  0.7434  0.6583  0.6583  0.5886  0.5886
  0.5130  0.5130  0.5268  0.5268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22711.54174751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.78483892
  PAW double counting   =     63098.93771580   -65942.38750858
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.79244973
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.10058252 eV

  energy without entropy =     -300.10058252  energy(sigma->0) =     -300.10058252


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




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


    POTLOK:  cpu time    0.0936: real time    0.0965
    SETDIJ:  cpu time    0.0128: real time    0.0129
     EDDAV:  cpu time   11.5217: real time   11.5961
 BZINTS: Fermi energy:  6.965346;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.522883
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5286: real time    0.5318
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time   12.1666: real time   12.2474

 eigenvalue-minimisations  :  7344
 total energy-change (2. order) :-0.1735243E-03  (-0.2262825E-04)
 number of electron     452.9999485 magnetization       0.1108983
 augmentation part      132.0108556 magnetization       0.0653430

 Broyden mixing:
  rms(total) = 0.14616E-02    rms(broyden)= 0.10487E-02
  rms(prec ) = 0.11905E-02
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9890
 21.7753  5.4313  2.6998  2.0279  2.0279  1.5279  1.5279  1.1634  1.1634  1.0221
  1.0221  0.1604  0.8376  0.8376  0.7027  0.7027  0.6939  0.6939  0.5809  0.5809
  0.5128  0.5128  0.5276  0.5276  0.4663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22711.54251374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.78457703
  PAW double counting   =     63098.87950902   -65942.32861169
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.79228523
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.10075604 eV

  energy without entropy =     -300.10075604  energy(sigma->0) =     -300.10075604


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




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


    POTLOK:  cpu time    0.0928: real time    0.0971
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.6019: real time   10.6717
 BZINTS: Fermi energy:  6.965359;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.522923
       DOS:  cpu time    0.0057: real time    0.0057
    CHARGE:  cpu time    0.5169: real time    0.5205
    MIXING:  cpu time    0.0051: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time   11.2355: real time   11.3132

 eigenvalue-minimisations  :  6624
 total energy-change (2. order) :-0.5810368E-04  (-0.5590783E-05)
 number of electron     452.9999485 magnetization       0.0705081
 augmentation part      132.0108116 magnetization       0.0364669

 Broyden mixing:
  rms(total) = 0.10319E-02    rms(broyden)= 0.86181E-03
  rms(prec ) = 0.95902E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0225
 23.1812  5.8197  2.6616  1.9512  1.7427  1.7427  1.5826  1.5826  1.0239  1.0239
  0.1604  0.7908  0.7908  0.9207  0.8484  0.8484  0.7012  0.7012  0.6346  0.6346
  0.5863  0.5863  0.5130  0.5130  0.5219  0.5219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22711.54037313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.78440445
  PAW double counting   =     63098.90208101   -65942.35093292
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.79456214
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.10081415 eV

  energy without entropy =     -300.10081415  energy(sigma->0) =     -300.10081415


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




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


    POTLOK:  cpu time    0.0937: real time    0.0960
    SETDIJ:  cpu time    0.0128: real time    0.0128
     EDDAV:  cpu time    9.1085: real time    9.1677
 BZINTS: Fermi energy:  6.965383;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.522968
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5175: real time    0.5207
    MIXING:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    9.7427: real time    9.8075

 eigenvalue-minimisations  :  5520
 total energy-change (2. order) :-0.3447297E-04  (-0.3364613E-05)
 number of electron     452.9999485 magnetization       0.0696166
 augmentation part      132.0109470 magnetization       0.0481934

 Broyden mixing:
  rms(total) = 0.60920E-03    rms(broyden)= 0.36501E-03
  rms(prec ) = 0.40744E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0077
 23.3927  5.9078  2.7008  2.0091  2.0091  1.6237  1.6237  1.4790  1.0720  1.0720
  1.0480  1.0480  1.0167  0.1604  0.7546  0.7546  0.7835  0.7390  0.6113  0.6113
  0.5980  0.5980  0.5131  0.5131  0.5131  0.5131  0.5426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22711.53948940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.78436072
  PAW double counting   =     63099.00639278   -65942.45576158
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.79491971
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.10084862 eV

  energy without entropy =     -300.10084862  energy(sigma->0) =     -300.10084862


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




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


    POTLOK:  cpu time    0.0952: real time    0.0967
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    8.4928: real time    8.5469
 BZINTS: Fermi energy:  6.965408;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.522982
       DOS:  cpu time    0.0053: real time    0.0054
    CHARGE:  cpu time    0.5166: real time    0.5199
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    9.1283: real time    9.1873

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) :-0.1567255E-04  (-0.1247703E-05)
 number of electron     452.9999485 magnetization       0.0757457
 augmentation part      132.0108564 magnetization       0.0542939

 Broyden mixing:
  rms(total) = 0.29834E-03    rms(broyden)= 0.27939E-03
  rms(prec ) = 0.29365E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9777
 23.3005  5.8596  2.7274  2.2107  2.2107  1.6649  1.6649  1.2431  1.2431  1.1596
  1.1596  1.0834  1.0834  0.1604  0.7253  0.7253  0.7739  0.7739  0.6047  0.6047
  0.6080  0.6080  0.5605  0.5605  0.5130  0.5130  0.5165  0.5165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22711.54520183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.78463850
  PAW double counting   =     63099.03402886   -65942.48618858
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.78670982
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.10086429 eV

  energy without entropy =     -300.10086429  energy(sigma->0) =     -300.10086429


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




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.0978
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    6.6135: real time    6.6565
 BZINTS: Fermi energy:  6.965409;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.522991
       DOS:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    6.7286: real time    6.7725

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.7363720E-05  (-0.1799042E-06)
 number of electron     452.9999485 magnetization       0.0757457
 augmentation part      132.0108564 magnetization       0.0542939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29723.10741349
  -Hartree energ DENC   =    -22711.54437417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.78465598
  PAW double counting   =     63099.14483793   -65942.59791335
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.78664661
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.10087166 eV

  energy without entropy =     -300.10087166  energy(sigma->0) =     -300.10087166


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




 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 -74.4581       2 -74.4202       3 -74.4581       4 -74.4581       5 -74.4202
       6 -74.4202       7 -74.4202       8 -66.5645       9 -66.5645      10 -66.5887
      11 -66.5887      12 -66.5645      13 -66.5645      14 -66.5645      15 -66.5645
      16 -66.5887      17 -66.5645      18 -66.5645      19 -66.5645      20 -66.5645
      21 -66.5645      22 -66.5887      23 -66.5645      24 -85.4642      25 -85.5890
      26 -85.5740      27 -85.5890      28 -85.4642      29 -85.5890      30 -85.4642
      31 -84.9664      32 -85.4642      33 -85.5890      34 -85.4642      35 -85.5890
      36 -85.5740      37 -84.9664      38 -85.4642      39 -85.5890      40 -85.5740
      41 -85.5890      42 -85.4642      43 -84.9664      44 -85.4642      45 -85.5890
      46 -85.4642      47 -85.5890      48 -85.4642      49 -85.4642      50 -85.5740
      51 -85.4642      52 -84.9664      53 -85.5890      54 -85.5890      55 -85.5890
 
 
 
 E-fermi :   6.9654     XC(G=0): -10.6751     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6212      1.00000
      2     -51.6176      1.00000
      3     -51.6176      1.00000
      4     -51.6176      1.00000
      5     -51.6138      1.00000
      6     -51.6128      1.00000
      7     -51.6128      1.00000
      8     -51.6124      1.00000
      9     -51.6124      1.00000
     10     -51.6124      1.00000
     11     -51.6113      1.00000
     12     -51.6113      1.00000
     13     -51.6113      1.00000
     14     -51.6110      1.00000
     15     -51.6110      1.00000
     16     -51.6104      1.00000
     17     -51.6104      1.00000
     18     -51.6104      1.00000
     19     -51.6084      1.00000
     20     -51.6084      1.00000
     21     -51.6084      1.00000
     22     -51.6078      1.00000
     23     -51.6078      1.00000
     24     -51.6078      1.00000
     25     -51.6076      1.00000
     26     -51.6076      1.00000
     27     -51.6070      1.00000
     28     -51.6070      1.00000
     29     -51.6070      1.00000
     30     -51.6066      1.00000
     31     -51.6057      1.00000
     32     -51.6057      1.00000
     33     -51.6057      1.00000
     34     -51.6053      1.00000
     35     -51.6053      1.00000
     36     -51.6053      1.00000
     37     -51.5568      1.00000
     38     -51.5567      1.00000
     39     -51.5567      1.00000
     40     -51.5567      1.00000
     41     -51.5563      1.00000
     42     -51.5563      1.00000
     43     -51.5554      1.00000
     44     -51.5554      1.00000
     45     -51.5554      1.00000
     46     -51.5551      1.00000
     47     -51.5551      1.00000
     48     -51.5551      1.00000
     49      -8.7649      1.00000
     50      -7.8820      1.00000
     51      -7.8791      1.00000
     52      -7.8791      1.00000
     53      -7.8394      1.00000
     54      -7.8394      1.00000
     55      -7.8394      1.00000
     56      -7.1727      1.00000
     57      -6.9275      1.00000
     58      -6.9275      1.00000
     59      -6.8703      1.00000
     60      -6.8703      1.00000
     61      -6.8703      1.00000
     62      -6.7784      1.00000
     63      -6.7784      1.00000
     64      -6.7784      1.00000
     65      -6.7194      1.00000
     66      -6.7194      1.00000
     67      -6.7194      1.00000
     68      -6.4625      1.00000
     69      -6.4625      1.00000
     70      -6.4625      1.00000
     71      -6.3447      1.00000
     72      -6.3447      1.00000
     73      -6.3447      1.00000
     74      -6.2044      1.00000
     75      -6.2044      1.00000
     76      -6.2044      1.00000
     77      -5.9183      1.00000
     78      -5.6859      1.00000
     79      -5.6859      1.00000
     80      -5.6859      1.00000
     81      -1.6100      1.00000
     82      -0.7778      1.00000
     83      -0.2538      1.00000
     84      -0.2538      1.00000
     85      -0.2538      1.00000
     86       0.0244      1.00000
     87       0.0244      1.00000
     88       0.1246      1.00000
     89       0.1246      1.00000
     90       0.1246      1.00000
     91       0.2881      1.00000
     92       0.4549      1.00000
     93       0.4549      1.00000
     94       0.6290      1.00000
     95       0.6290      1.00000
     96       0.6290      1.00000
     97       0.9938      1.00000
     98       0.9938      1.00000
     99       1.0992      1.00000
    100       1.0992      1.00000
    101       1.0992      1.00000
    102       1.1428      1.00000
    103       1.1428      1.00000
    104       1.1428      1.00000
    105       1.5237      1.00000
    106       1.7977      1.00000
    107       1.8321      1.00000
    108       1.8321      1.00000
    109       1.8321      1.00000
    110       1.8675      1.00000
    111       1.8675      1.00000
    112       1.9533      1.00000
    113       1.9533      1.00000
    114       1.9808      1.00000
    115       1.9808      1.00000
    116       1.9808      1.00000
    117       1.9841      1.00000
    118       1.9841      1.00000
    119       1.9841      1.00000
    120       2.0195      1.00000
    121       2.0607      1.00000
    122       2.0607      1.00000
    123       2.0607      1.00000
    124       2.0787      1.00000
    125       2.0787      1.00000
    126       2.0787      1.00000
    127       2.3218      1.00000
    128       2.3218      1.00000
    129       2.3218      1.00000
    130       2.3739      1.00000
    131       2.3739      1.00000
    132       2.4779      1.00000
    133       2.4779      1.00000
    134       2.4779      1.00000
    135       2.5509      1.00000
    136       2.5509      1.00000
    137       2.8926      1.00000
    138       2.8926      1.00000
    139       2.8926      1.00000
    140       2.9209      1.00000
    141       2.9382      1.00000
    142       2.9382      1.00000
    143       2.9382      1.00000
    144       3.0159      1.00000
    145       3.0159      1.00000
    146       3.0159      1.00000
    147       3.0683      1.00000
    148       3.0683      1.00000
    149       3.0683      1.00000
    150       3.1453      1.00000
    151       3.1453      1.00000
    152       3.2588      1.00000
    153       3.2588      1.00000
    154       3.2588      1.00000
    155       3.4989      1.00000
    156       3.4989      1.00000
    157       3.4989      1.00000
    158       3.6804      1.00000
    159       3.9272      1.00000
    160       3.9272      1.00000
    161       3.9272      1.00000
    162       4.1552      1.00000
    163       4.1552      1.00000
    164       4.1552      1.00000
    165       4.2415      1.00000
    166       4.2415      1.00000
    167       4.2415      1.00000
    168       4.4490      1.00000
    169       4.4490      1.00000
    170       4.4490      1.00000
    171       4.7603      1.00000
    172       4.7603      1.00000
    173       4.7603      1.00000
    174       4.7667      1.00000
    175       4.7857      1.00000
    176       4.7857      1.00000
    177       5.1065      1.00000
    178       5.1065      1.00000
    179       5.1503      1.00000
    180       5.1503      1.00000
    181       5.1503      1.00000
    182       5.3296      1.00000
    183       5.3395      1.00000
    184       5.3395      1.00000
    185       5.3395      1.00000
    186       5.6131      1.00000
    187       5.6131      1.00000
    188       5.6131      1.00000
    189       5.6316      1.00000
    190       5.6316      1.00000
    191       5.6316      1.00000
    192       5.6548      1.00000
    193       5.6548      1.00000
    194       5.6548      1.00000
    195       5.6596      1.00000
    196       5.6596      1.00000
    197       5.6688      1.00000
    198       5.6828      1.00000
    199       5.6828      1.00000
    200       5.6828      1.00000
    201       5.7068      1.00000
    202       5.7068      1.00000
    203       5.7068      1.00000
    204       5.7327      1.00000
    205       5.7327      1.00000
    206       5.7327      1.00000
    207       5.7919      1.00000
    208       5.7919      1.00000
    209       5.7919      1.00000
    210       5.9002      1.00000
    211       5.9002      1.00000
    212       5.9002      1.00000
    213       5.9876      1.00000
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    224       6.3951      1.00000
    225       6.5316      1.15047
    226       6.5316      1.22996
    227       6.5316      1.22996
    228       6.6092      1.15524
    229       6.6092      0.88735
    230       6.6092      0.78289
    231       6.6670      0.55510
    232       6.6670      0.46587
    233       6.9137      0.02372
    234       6.9137      0.01853
    235       6.9137      0.01578
    236       6.9351      0.00528
    237       7.9601      0.00000
    238       7.9601      0.00000
    239       7.9601      0.00000
    240       7.9722      0.00000
    241       7.9722      0.00000
    242       7.9722      0.00000
    243       8.0457      0.00000
    244       8.0939      0.00000
    245       8.0939      0.00000
    246       8.0939      0.00000
    247       8.1215      0.00000
    248       8.1215      0.00000
    249       8.2253      0.00000
    250       8.2253      0.00000
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    252       8.4197      0.00000
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    256       8.4484      0.00000
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    262      10.9093      0.00000
    263      10.9093      0.00000
    264      10.9097      0.00000
    265      10.9097      0.00000
    266      10.9097      0.00000
    267      11.2459      0.00000
    268      11.2459      0.00000
    269      11.2839      0.00000
    270      11.2839      0.00000
    271      11.2839      0.00000
    272      11.3322      0.00000
    273      11.6654      0.00000
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    275      11.6654      0.00000
    276      11.9882      0.00000
    277      11.9882      0.00000
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    279      12.3655      0.00000
    280      12.4515      0.00000
    281      12.4515      0.00000
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    289      13.0024      0.00000
    290      13.0024      0.00000
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    294      13.0268      0.00000
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    296      13.0338      0.00000
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    300      13.3574      0.00000
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    322      15.3594      0.00000
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    324      15.3676      0.00000
    325      15.3676      0.00000
    326      15.3676      0.00000
    327      15.4042      0.00000
    328      15.4200      0.00000
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    330      15.5248      0.00000
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    333      15.5926      0.00000
    334      15.5926      0.00000
    335      15.5926      0.00000
    336      15.6319      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6211      1.00000
      2     -51.6177      1.00000
      3     -51.6176      1.00000
      4     -51.6176      1.00000
      5     -51.6134      1.00000
      6     -51.6130      1.00000
      7     -51.6126      1.00000
      8     -51.6124      1.00000
      9     -51.6124      1.00000
     10     -51.6122      1.00000
     11     -51.6120      1.00000
     12     -51.6119      1.00000
     13     -51.6113      1.00000
     14     -51.6113      1.00000
     15     -51.6106      1.00000
     16     -51.6103      1.00000
     17     -51.6103      1.00000
     18     -51.6099      1.00000
     19     -51.6088      1.00000
     20     -51.6088      1.00000
     21     -51.6085      1.00000
     22     -51.6081      1.00000
     23     -51.6078      1.00000
     24     -51.6078      1.00000
     25     -51.6075      1.00000
     26     -51.6071      1.00000
     27     -51.6069      1.00000
     28     -51.6063      1.00000
     29     -51.6063      1.00000
     30     -51.6062      1.00000
     31     -51.6060      1.00000
     32     -51.6060      1.00000
     33     -51.6059      1.00000
     34     -51.6058      1.00000
     35     -51.6054      1.00000
     36     -51.6054      1.00000
     37     -51.5569      1.00000
     38     -51.5567      1.00000
     39     -51.5567      1.00000
     40     -51.5565      1.00000
     41     -51.5564      1.00000
     42     -51.5563      1.00000
     43     -51.5554      1.00000
     44     -51.5554      1.00000
     45     -51.5554      1.00000
     46     -51.5551      1.00000
     47     -51.5551      1.00000
     48     -51.5551      1.00000
     49      -8.5602      1.00000
     50      -8.4596      1.00000
     51      -7.8644      1.00000
     52      -7.8389      1.00000
     53      -7.8035      1.00000
     54      -7.8035      1.00000
     55      -7.3037      1.00000
     56      -7.2907      1.00000
     57      -7.1739      1.00000
     58      -7.1060      1.00000
     59      -7.1060      1.00000
     60      -6.9419      1.00000
     61      -6.7151      1.00000
     62      -6.7151      1.00000
     63      -6.7052      1.00000
     64      -6.6709      1.00000
     65      -6.6366      1.00000
     66      -6.5830      1.00000
     67      -6.5830      1.00000
     68      -6.4678      1.00000
     69      -6.4305      1.00000
     70      -6.3790      1.00000
     71      -6.3790      1.00000
     72      -6.3390      1.00000
     73      -6.3313      1.00000
     74      -6.3313      1.00000
     75      -6.2856      1.00000
     76      -6.2856      1.00000
     77      -5.8319      1.00000
     78      -5.7498      1.00000
     79      -5.6986      1.00000
     80      -5.6986      1.00000
     81      -1.0974      1.00000
     82      -0.9738      1.00000
     83      -0.5654      1.00000
     84      -0.3727      1.00000
     85       0.0526      1.00000
     86       0.0797      1.00000
     87       0.0797      1.00000
     88       0.1573      1.00000
     89       0.1997      1.00000
     90       0.1997      1.00000
     91       0.2808      1.00000
     92       0.2844      1.00000
     93       0.2844      1.00000
     94       0.3117      1.00000
     95       0.3959      1.00000
     96       0.6178      1.00000
     97       0.6178      1.00000
     98       0.9630      1.00000
     99       1.0996      1.00000
    100       1.1611      1.00000
    101       1.2524      1.00000
    102       1.3220      1.00000
    103       1.3554      1.00000
    104       1.3696      1.00000
    105       1.3696      1.00000
    106       1.5116      1.00000
    107       1.5279      1.00000
    108       1.5279      1.00000
    109       1.5340      1.00000
    110       1.5655      1.00000
    111       1.7686      1.00000
    112       1.7837      1.00000
    113       1.8526      1.00000
    114       1.8526      1.00000
    115       1.8705      1.00000
    116       1.8878      1.00000
    117       1.9088      1.00000
    118       1.9088      1.00000
    119       1.9176      1.00000
    120       2.1135      1.00000
    121       2.3331      1.00000
    122       2.3365      1.00000
    123       2.3365      1.00000
    124       2.3475      1.00000
    125       2.3812      1.00000
    126       2.3965      1.00000
    127       2.4690      1.00000
    128       2.4690      1.00000
    129       2.5144      1.00000
    130       2.6001      1.00000
    131       2.6001      1.00000
    132       2.6077      1.00000
    133       2.6281      1.00000
    134       2.6423      1.00000
    135       2.6423      1.00000
    136       2.6551      1.00000
    137       2.6551      1.00000
    138       2.6967      1.00000
    139       2.8462      1.00000
    140       2.8646      1.00000
    141       2.9558      1.00000
    142       2.9800      1.00000
    143       3.0082      1.00000
    144       3.0082      1.00000
    145       3.0789      1.00000
    146       3.0789      1.00000
    147       3.0903      1.00000
    148       3.0903      1.00000
    149       3.1977      1.00000
    150       3.2032      1.00000
    151       3.2032      1.00000
    152       3.2255      1.00000
    153       3.4682      1.00000
    154       3.4682      1.00000
    155       3.4832      1.00000
    156       3.4897      1.00000
    157       3.6459      1.00000
    158       3.7382      1.00000
    159       3.8773      1.00000
    160       3.9136      1.00000
    161       3.9136      1.00000
    162       4.0108      1.00000
    163       4.0108      1.00000
    164       4.0195      1.00000
    165       4.1425      1.00000
    166       4.1475      1.00000
    167       4.2080      1.00000
    168       4.2080      1.00000
    169       4.2915      1.00000
    170       4.2915      1.00000
    171       4.3286      1.00000
    172       4.3850      1.00000
    173       4.7927      1.00000
    174       4.7927      1.00000
    175       4.9258      1.00000
    176       4.9258      1.00000
    177       5.0803      1.00000
    178       5.1004      1.00000
    179       5.2670      1.00000
    180       5.3357      1.00000
    181       5.3488      1.00000
    182       5.3627      1.00000
    183       5.4077      1.00000
    184       5.4204      1.00000
    185       5.4361      1.00000
    186       5.4688      1.00000
    187       5.4688      1.00000
    188       5.5004      1.00000
    189       5.5392      1.00000
    190       5.5392      1.00000
    191       5.5963      1.00000
    192       5.6169      1.00000
    193       5.6195      1.00000
    194       5.6195      1.00000
    195       5.6326      1.00000
    196       5.6384      1.00000
    197       5.6384      1.00000
    198       5.6646      1.00000
    199       5.6681      1.00000
    200       5.6681      1.00000
    201       5.6690      1.00000
    202       5.6884      1.00000
    203       5.6884      1.00000
    204       5.6925      1.00000
    205       5.7412      1.00000
    206       5.7600      1.00000
    207       5.7664      1.00000
    208       5.7664      1.00000
    209       5.8048      1.00000
    210       5.8048      1.00000
    211       5.8591      1.00000
    212       5.9156      1.00000
    213       5.9653      1.00000
    214       5.9944      1.00000
    215       5.9944      1.00000
    216       6.1014      1.00000
    217       6.1195      1.00000
    218       6.1195      1.00000
    219       6.1801      1.00000
    220       6.1801      1.00000
    221       6.2489      1.00000
    222       6.2734      1.00000
    223       6.4085      1.00000
    224       6.4085      1.00000
    225       6.6918      1.08859
    226       6.7894      0.89672
    227       6.7894      0.89672
    228       6.8897      0.54571
    229       7.1191      0.05086
    230       7.1691      0.02678
    231       7.1691      0.02321
    232       7.2264      0.00974
    233       7.2279     -0.00033
    234       7.2777     -0.00062
    235       7.3160     -0.00073
    236       7.3160     -0.00028
    237       7.5000      0.00000
    238       7.5050      0.00000
    239       7.5050      0.00000
    240       7.5765      0.00000
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    244       7.7091      0.00000
    245       7.9051      0.00000
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    248       8.0064      0.00000
    249       8.0397      0.00000
    250       8.0397      0.00000
    251       8.1326      0.00000
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    253       8.2422      0.00000
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    255       8.3345      0.00000
    256       8.4051      0.00000
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    260      10.0651      0.00000
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    262      10.1338      0.00000
    263      10.3934      0.00000
    264      10.3934      0.00000
    265      10.4232      0.00000
    266      10.6638      0.00000
    267      11.1907      0.00000
    268      11.2061      0.00000
    269      11.2061      0.00000
    270      11.3027      0.00000
    271      11.4609      0.00000
    272      11.5676      0.00000
    273      11.6119      0.00000
    274      11.6119      0.00000
    275      11.7902      0.00000
    276      11.8234      0.00000
    277      11.9185      0.00000
    278      12.1410      0.00000
    279      12.1410      0.00000
    280      12.4533      0.00000
    281      12.4533      0.00000
    282      12.7010      0.00000
    283      12.7010      0.00000
    284      12.7038      0.00000
    285      12.7731      0.00000
    286      12.7969      0.00000
    287      12.8249      0.00000
    288      12.8249      0.00000
    289      12.9440      0.00000
    290      12.9440      0.00000
    291      12.9994      0.00000
    292      13.0114      0.00000
    293      13.1111      0.00000
    294      13.1111      0.00000
    295      13.1541      0.00000
    296      13.1992      0.00000
    297      13.1992      0.00000
    298      13.2536      0.00000
    299      13.2725      0.00000
    300      13.3056      0.00000
    301      13.4041      0.00000
    302      13.4310      0.00000
    303      13.6035      0.00000
    304      13.6411      0.00000
    305      13.6471      0.00000
    306      13.7771      0.00000
    307      13.7771      0.00000
    308      13.8956      0.00000
    309      13.9043      0.00000
    310      13.9472      0.00000
    311      13.9610      0.00000
    312      14.1063      0.00000
    313      14.2153      0.00000
    314      14.2153      0.00000
    315      14.2851      0.00000
    316      14.2879      0.00000
    317      14.4241      0.00000
    318      14.5044      0.00000
    319      14.5044      0.00000
    320      14.6776      0.00000
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    322      14.9658      0.00000
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    325      15.0019      0.00000
    326      15.1645      0.00000
    327      15.1645      0.00000
    328      15.2116      0.00000
    329      15.2473      0.00000
    330      15.3057      0.00000
    331      15.3100      0.00000
    332      15.3100      0.00000
    333      15.4288      0.00000
    334      15.4411      0.00000
    335      15.4802      0.00000
    336      15.4994      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6210      1.00000
      2     -51.6177      1.00000
      3     -51.6176      1.00000
      4     -51.6176      1.00000
      5     -51.6129      1.00000
      6     -51.6129      1.00000
      7     -51.6126      1.00000
      8     -51.6126      1.00000
      9     -51.6125      1.00000
     10     -51.6123      1.00000
     11     -51.6120      1.00000
     12     -51.6120      1.00000
     13     -51.6113      1.00000
     14     -51.6112      1.00000
     15     -51.6112      1.00000
     16     -51.6104      1.00000
     17     -51.6094      1.00000
     18     -51.6094      1.00000
     19     -51.6089      1.00000
     20     -51.6088      1.00000
     21     -51.6088      1.00000
     22     -51.6085      1.00000
     23     -51.6081      1.00000
     24     -51.6075      1.00000
     25     -51.6073      1.00000
     26     -51.6073      1.00000
     27     -51.6069      1.00000
     28     -51.6065      1.00000
     29     -51.6062      1.00000
     30     -51.6060      1.00000
     31     -51.6060      1.00000
     32     -51.6060      1.00000
     33     -51.6060      1.00000
     34     -51.6058      1.00000
     35     -51.6055      1.00000
     36     -51.6054      1.00000
     37     -51.5569      1.00000
     38     -51.5567      1.00000
     39     -51.5565      1.00000
     40     -51.5565      1.00000
     41     -51.5565      1.00000
     42     -51.5563      1.00000
     43     -51.5554      1.00000
     44     -51.5554      1.00000
     45     -51.5554      1.00000
     46     -51.5551      1.00000
     47     -51.5551      1.00000
     48     -51.5551      1.00000
     49      -8.3741      1.00000
     50      -8.2888      1.00000
     51      -8.2888      1.00000
     52      -8.2147      1.00000
     53      -7.5168      1.00000
     54      -7.5168      1.00000
     55      -7.4826      1.00000
     56      -7.4674      1.00000
     57      -7.1004      1.00000
     58      -7.1004      1.00000
     59      -7.0614      1.00000
     60      -6.9035      1.00000
     61      -6.6346      1.00000
     62      -6.6346      1.00000
     63      -6.6176      1.00000
     64      -6.5896      1.00000
     65      -6.5837      1.00000
     66      -6.5796      1.00000
     67      -6.5303      1.00000
     68      -6.5303      1.00000
     69      -6.4869      1.00000
     70      -6.4869      1.00000
     71      -6.3923      1.00000
     72      -6.3918      1.00000
     73      -6.3874      1.00000
     74      -6.3168      1.00000
     75      -6.2913      1.00000
     76      -6.2913      1.00000
     77      -5.8171      1.00000
     78      -5.7448      1.00000
     79      -5.7448      1.00000
     80      -5.6956      1.00000
     81      -0.7419      1.00000
     82      -0.7325      1.00000
     83      -0.7325      1.00000
     84      -0.5820      1.00000
     85      -0.3027      1.00000
     86      -0.2925      1.00000
     87      -0.2925      1.00000
     88       0.3112      1.00000
     89       0.3135      1.00000
     90       0.3269      1.00000
     91       0.3269      1.00000
     92       0.4779      1.00000
     93       0.6470      1.00000
     94       0.6873      1.00000
     95       0.7103      1.00000
     96       0.7103      1.00000
     97       0.8526      1.00000
     98       0.9502      1.00000
     99       0.9502      1.00000
    100       0.9702      1.00000
    101       1.1326      1.00000
    102       1.1364      1.00000
    103       1.1453      1.00000
    104       1.1453      1.00000
    105       1.1825      1.00000
    106       1.1825      1.00000
    107       1.3148      1.00000
    108       1.3628      1.00000
    109       1.3628      1.00000
    110       1.3774      1.00000
    111       1.4386      1.00000
    112       1.6236      1.00000
    113       1.9583      1.00000
    114       1.9591      1.00000
    115       1.9591      1.00000
    116       2.0378      1.00000
    117       2.0378      1.00000
    118       2.0444      1.00000
    119       2.0493      1.00000
    120       2.1987      1.00000
    121       2.3171      1.00000
    122       2.3212      1.00000
    123       2.3212      1.00000
    124       2.4742      1.00000
    125       2.5507      1.00000
    126       2.5543      1.00000
    127       2.5985      1.00000
    128       2.5985      1.00000
    129       2.6061      1.00000
    130       2.6543      1.00000
    131       2.6543      1.00000
    132       2.6872      1.00000
    133       2.7228      1.00000
    134       2.7228      1.00000
    135       2.7384      1.00000
    136       2.7515      1.00000
    137       2.7558      1.00000
    138       2.7652      1.00000
    139       2.8022      1.00000
    140       2.8022      1.00000
    141       2.8064      1.00000
    142       2.8921      1.00000
    143       2.8921      1.00000
    144       2.8972      1.00000
    145       2.9488      1.00000
    146       2.9488      1.00000
    147       3.0239      1.00000
    148       3.0625      1.00000
    149       3.0709      1.00000
    150       3.0953      1.00000
    151       3.2474      1.00000
    152       3.2474      1.00000
    153       3.3423      1.00000
    154       3.4976      1.00000
    155       3.4976      1.00000
    156       3.6896      1.00000
    157       3.7416      1.00000
    158       3.7416      1.00000
    159       3.8972      1.00000
    160       3.9309      1.00000
    161       3.9522      1.00000
    162       4.0219      1.00000
    163       4.0219      1.00000
    164       4.0876      1.00000
    165       4.1735      1.00000
    166       4.2091      1.00000
    167       4.2091      1.00000
    168       4.2687      1.00000
    169       4.3053      1.00000
    170       4.3565      1.00000
    171       4.3833      1.00000
    172       4.3833      1.00000
    173       4.8842      1.00000
    174       4.9167      1.00000
    175       4.9244      1.00000
    176       4.9244      1.00000
    177       5.2094      1.00000
    178       5.2155      1.00000
    179       5.2524      1.00000
    180       5.2524      1.00000
    181       5.2714      1.00000
    182       5.3159      1.00000
    183       5.3159      1.00000
    184       5.4048      1.00000
    185       5.4252      1.00000
    186       5.4482      1.00000
    187       5.4927      1.00000
    188       5.4927      1.00000
    189       5.5801      1.00000
    190       5.5900      1.00000
    191       5.5900      1.00000
    192       5.5955      1.00000
    193       5.6078      1.00000
    194       5.6328      1.00000
    195       5.6328      1.00000
    196       5.6542      1.00000
    197       5.6542      1.00000
    198       5.6571      1.00000
    199       5.6617      1.00000
    200       5.6627      1.00000
    201       5.6752      1.00000
    202       5.6842      1.00000
    203       5.6842      1.00000
    204       5.7007      1.00000
    205       5.7105      1.00000
    206       5.7223      1.00000
    207       5.7223      1.00000
    208       5.7410      1.00000
    209       5.7505      1.00000
    210       5.8598      1.00000
    211       5.9106      1.00000
    212       5.9106      1.00000
    213       5.9448      1.00000
    214       5.9520      1.00000
    215       5.9520      1.00000
    216       5.9600      1.00000
    217       6.0104      1.00000
    218       6.0104      1.00000
    219       6.0329      1.00000
    220       6.0534      1.00000
    221       6.2248      1.00000
    222       6.2248      1.00000
    223       6.2255      1.00000
    224       6.4393      1.00000
    225       7.0881      0.38107
    226       7.1617      0.11101
    227       7.1617      0.11101
    228       7.1992     -0.02818
    229       7.1992      0.00361
    230       7.2215      0.00238
    231       7.3696     -0.02664
    232       7.3799     -0.01801
    233       7.4204     -0.00345
    234       7.4490     -0.00248
    235       7.4761     -0.00206
    236       7.4761     -0.00080
    237       7.5513      0.00000
    238       7.5753      0.00000
    239       7.5986      0.00000
    240       7.5986      0.00000
    241       7.6513      0.00000
    242       7.6647      0.00000
    243       7.6647      0.00000
    244       7.6968      0.00000
    245       7.6968      0.00000
    246       7.7080      0.00000
    247       7.7149      0.00000
    248       7.7239      0.00000
    249       7.8370      0.00000
    250       7.8569      0.00000
    251       7.8569      0.00000
    252       7.9711      0.00000
    253       8.0458      0.00000
    254       8.0513      0.00000
    255       8.2626      0.00000
    256       8.2626      0.00000
    257      10.0270      0.00000
    258      10.0270      0.00000
    259      10.0974      0.00000
    260      10.1198      0.00000
    261      10.2354      0.00000
    262      10.2354      0.00000
    263      10.4259      0.00000
    264      10.4969      0.00000
    265      10.5934      0.00000
    266      10.6465      0.00000
    267      10.7108      0.00000
    268      10.7108      0.00000
    269      10.8882      0.00000
    270      10.9557      0.00000
    271      11.1035      0.00000
    272      11.1035      0.00000
    273      11.2514      0.00000
    274      11.2514      0.00000
    275      11.4368      0.00000
    276      11.8647      0.00000
    277      11.8918      0.00000
    278      12.1248      0.00000
    279      12.1248      0.00000
    280      12.3089      0.00000
    281      12.3089      0.00000
    282      12.3098      0.00000
    283      12.5609      0.00000
    284      12.5980      0.00000
    285      12.7786      0.00000
    286      12.8346      0.00000
    287      12.8346      0.00000
    288      12.8662      0.00000
    289      12.8890      0.00000
    290      12.8890      0.00000
    291      13.0037      0.00000
    292      13.0040      0.00000
    293      13.1504      0.00000
    294      13.2119      0.00000
    295      13.3067      0.00000
    296      13.3067      0.00000
    297      13.3346      0.00000
    298      13.3741      0.00000
    299      13.3925      0.00000
    300      13.3925      0.00000
    301      13.4667      0.00000
    302      13.4667      0.00000
    303      13.5115      0.00000
    304      13.5118      0.00000
    305      13.7046      0.00000
    306      13.7046      0.00000
    307      13.7845      0.00000
    308      13.8038      0.00000
    309      13.8101      0.00000
    310      13.8101      0.00000
    311      13.9863      0.00000
    312      14.0831      0.00000
    313      14.3362      0.00000
    314      14.3362      0.00000
    315      14.4044      0.00000
    316      14.6067      0.00000
    317      14.6067      0.00000
    318      14.6658      0.00000
    319      14.8633      0.00000
    320      14.9334      0.00000
    321      15.0218      0.00000
    322      15.0218      0.00000
    323      15.1193      0.00000
    324      15.1244      0.00000
    325      15.1244      0.00000
    326      15.1743      0.00000
    327      15.2724      0.00000
    328      15.2724      0.00000
    329      15.3900      0.00000
    330      15.4691      0.00000
    331      15.5078      0.00000
    332      15.5288      0.00000
    333      15.5919      0.00000
    334      15.5919      0.00000
    335      15.6659      0.00000
    336      15.8251      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6210      1.00000
      2     -51.6177      1.00000
      3     -51.6177      1.00000
      4     -51.6177      1.00000
      5     -51.6126      1.00000
      6     -51.6126      1.00000
      7     -51.6126      1.00000
      8     -51.6126      1.00000
      9     -51.6126      1.00000
     10     -51.6123      1.00000
     11     -51.6123      1.00000
     12     -51.6123      1.00000
     13     -51.6114      1.00000
     14     -51.6114      1.00000
     15     -51.6114      1.00000
     16     -51.6099      1.00000
     17     -51.6091      1.00000
     18     -51.6091      1.00000
     19     -51.6091      1.00000
     20     -51.6087      1.00000
     21     -51.6087      1.00000
     22     -51.6087      1.00000
     23     -51.6077      1.00000
     24     -51.6077      1.00000
     25     -51.6073      1.00000
     26     -51.6073      1.00000
     27     -51.6073      1.00000
     28     -51.6069      1.00000
     29     -51.6069      1.00000
     30     -51.6069      1.00000
     31     -51.6058      1.00000
     32     -51.6058      1.00000
     33     -51.6054      1.00000
     34     -51.6054      1.00000
     35     -51.6054      1.00000
     36     -51.6053      1.00000
     37     -51.5570      1.00000
     38     -51.5565      1.00000
     39     -51.5565      1.00000
     40     -51.5565      1.00000
     41     -51.5565      1.00000
     42     -51.5565      1.00000
     43     -51.5554      1.00000
     44     -51.5554      1.00000
     45     -51.5554      1.00000
     46     -51.5551      1.00000
     47     -51.5551      1.00000
     48     -51.5551      1.00000
     49      -8.2896      1.00000
     50      -8.2059      1.00000
     51      -8.2059      1.00000
     52      -8.2059      1.00000
     53      -7.7814      1.00000
     54      -7.7814      1.00000
     55      -7.7814      1.00000
     56      -7.5032      1.00000
     57      -6.8021      1.00000
     58      -6.8021      1.00000
     59      -6.8021      1.00000
     60      -6.7598      1.00000
     61      -6.5805      1.00000
     62      -6.5805      1.00000
     63      -6.5805      1.00000
     64      -6.5727      1.00000
     65      -6.5727      1.00000
     66      -6.5727      1.00000
     67      -6.5686      1.00000
     68      -6.5686      1.00000
     69      -6.4822      1.00000
     70      -6.4822      1.00000
     71      -6.4822      1.00000
     72      -6.4106      1.00000
     73      -6.4106      1.00000
     74      -6.4106      1.00000
     75      -6.4054      1.00000
     76      -6.4054      1.00000
     77      -5.7797      1.00000
     78      -5.7590      1.00000
     79      -5.7590      1.00000
     80      -5.7590      1.00000
     81      -0.6401      1.00000
     82      -0.6401      1.00000
     83      -0.6401      1.00000
     84      -0.6197      1.00000
     85      -0.3980      1.00000
     86      -0.3980      1.00000
     87      -0.3980      1.00000
     88       0.4722      1.00000
     89       0.4722      1.00000
     90       0.4722      1.00000
     91       0.4793      1.00000
     92       0.4982      1.00000
     93       0.4982      1.00000
     94       0.4982      1.00000
     95       0.5642      1.00000
     96       0.5642      1.00000
     97       0.9556      1.00000
     98       0.9556      1.00000
     99       0.9579      1.00000
    100       0.9579      1.00000
    101       0.9579      1.00000
    102       1.0496      1.00000
    103       1.0496      1.00000
    104       1.0496      1.00000
    105       1.2231      1.00000
    106       1.2231      1.00000
    107       1.2231      1.00000
    108       1.3546      1.00000
    109       1.7313      1.00000
    110       1.7313      1.00000
    111       1.7313      1.00000
    112       1.8971      1.00000
    113       1.9065      1.00000
    114       1.9065      1.00000
    115       1.9065      1.00000
    116       1.9979      1.00000
    117       1.9979      1.00000
    118       2.0349      1.00000
    119       2.0349      1.00000
    120       2.0349      1.00000
    121       2.3286      1.00000
    122       2.3286      1.00000
    123       2.3286      1.00000
    124       2.4453      1.00000
    125       2.4453      1.00000
    126       2.4453      1.00000
    127       2.4601      1.00000
    128       2.5886      1.00000
    129       2.5886      1.00000
    130       2.5886      1.00000
    131       2.5911      1.00000
    132       2.5911      1.00000
    133       2.5911      1.00000
    134       2.5973      1.00000
    135       2.5973      1.00000
    136       2.6315      1.00000
    137       2.6315      1.00000
    138       2.6315      1.00000
    139       2.6401      1.00000
    140       2.6401      1.00000
    141       2.8214      1.00000
    142       2.9116      1.00000
    143       2.9116      1.00000
    144       2.9116      1.00000
    145       3.0450      1.00000
    146       3.0450      1.00000
    147       3.0450      1.00000
    148       3.0543      1.00000
    149       3.0543      1.00000
    150       3.0543      1.00000
    151       3.0770      1.00000
    152       3.0770      1.00000
    153       3.3886      1.00000
    154       3.3886      1.00000
    155       3.3886      1.00000
    156       3.6101      1.00000
    157       3.7831      1.00000
    158       3.7831      1.00000
    159       3.8031      1.00000
    160       3.8031      1.00000
    161       3.8031      1.00000
    162       4.1347      1.00000
    163       4.1347      1.00000
    164       4.1347      1.00000
    165       4.4979      1.00000
    166       4.5923      1.00000
    167       4.5923      1.00000
    168       4.5923      1.00000
    169       4.8378      1.00000
    170       4.8378      1.00000
    171       4.8378      1.00000
    172       4.9702      1.00000
    173       4.9702      1.00000
    174       5.0065      1.00000
    175       5.0065      1.00000
    176       5.0065      1.00000
    177       5.1677      1.00000
    178       5.1677      1.00000
    179       5.2011      1.00000
    180       5.2011      1.00000
    181       5.2011      1.00000
    182       5.2327      1.00000
    183       5.2327      1.00000
    184       5.2327      1.00000
    185       5.3381      1.00000
    186       5.3381      1.00000
    187       5.3381      1.00000
    188       5.3495      1.00000
    189       5.5182      1.00000
    190       5.5182      1.00000
    191       5.5182      1.00000
    192       5.5862      1.00000
    193       5.6301      1.00000
    194       5.6301      1.00000
    195       5.6301      1.00000
    196       5.6362      1.00000
    197       5.6362      1.00000
    198       5.6418      1.00000
    199       5.6418      1.00000
    200       5.6418      1.00000
    201       5.6548      1.00000
    202       5.6548      1.00000
    203       5.6548      1.00000
    204       5.6592      1.00000
    205       5.7621      1.00000
    206       5.7621      1.00000
    207       5.7621      1.00000
    208       5.7699      1.00000
    209       5.7699      1.00000
    210       5.8862      1.00000
    211       5.8862      1.00000
    212       5.8862      1.00000
    213       5.9456      1.00000
    214       5.9456      1.00000
    215       5.9456      1.00000
    216       5.9575      1.00000
    217       5.9575      1.00000
    218       5.9575      1.00000
    219       6.0550      1.00000
    220       6.0550      1.00000
    221       6.0550      1.00000
    222       6.0599      1.00000
    223       6.0599      1.00000
    224       6.1095      1.00000
    225       7.0687      0.33174
    226       7.0687      0.23833
    227       7.0687      0.23833
    228       7.3204     -0.09316
    229       7.3204     -0.03904
    230       7.3204     -0.02862
    231       7.3414     -0.02124
    232       7.4249     -0.02694
    233       7.4249     -0.00343
    234       7.4604     -0.00273
    235       7.4604     -0.00214
    236       7.4604     -0.00082
    237       7.5494      0.00000
    238       7.5494      0.00000
    239       7.5494      0.00000
    240       7.6049      0.00000
    241       7.6049      0.00000
    242       7.7082      0.00000
    243       7.7082      0.00000
    244       7.7082      0.00000
    245       7.8096      0.00000
    246       7.9164      0.00000
    247       7.9164      0.00000
    248       7.9164      0.00000
    249       8.1062      0.00000
    250       8.1062      0.00000
    251       8.1262      0.00000
    252       8.1262      0.00000
    253       8.1262      0.00000
    254       8.3558      0.00000
    255       8.3558      0.00000
    256       8.3558      0.00000
    257       9.4927      0.00000
    258       9.4927      0.00000
    259       9.4927      0.00000
    260       9.6650      0.00000
    261      10.2135      0.00000
    262      10.2135      0.00000
    263      10.2135      0.00000
    264      10.2595      0.00000
    265      10.2595      0.00000
    266      10.2595      0.00000
    267      10.3110      0.00000
    268      10.3110      0.00000
    269      10.9251      0.00000
    270      10.9251      0.00000
    271      10.9251      0.00000
    272      11.0285      0.00000
    273      11.5497      0.00000
    274      11.5497      0.00000
    275      11.5497      0.00000
    276      11.7106      0.00000
    277      11.7106      0.00000
    278      11.7106      0.00000
    279      11.8682      0.00000
    280      11.8682      0.00000
    281      11.8968      0.00000
    282      11.9669      0.00000
    283      11.9669      0.00000
    284      11.9669      0.00000
    285      12.3553      0.00000
    286      12.3553      0.00000
    287      12.3553      0.00000
    288      12.4251      0.00000
    289      12.8187      0.00000
    290      12.8187      0.00000
    291      12.8187      0.00000
    292      13.4063      0.00000
    293      13.5521      0.00000
    294      13.5521      0.00000
    295      13.5521      0.00000
    296      13.5521      0.00000
    297      13.5521      0.00000
    298      13.5521      0.00000
    299      13.6496      0.00000
    300      13.6496      0.00000
    301      13.6496      0.00000
    302      13.9164      0.00000
    303      13.9164      0.00000
    304      14.0249      0.00000
    305      14.0249      0.00000
    306      14.0328      0.00000
    307      14.0328      0.00000
    308      14.0328      0.00000
    309      14.6554      0.00000
    310      14.6554      0.00000
    311      14.6554      0.00000
    312      14.7487      0.00000
    313      14.7487      0.00000
    314      14.7487      0.00000
    315      14.8084      0.00000
    316      14.8084      0.00000
    317      14.8084      0.00000
    318      14.8340      0.00000
    319      14.9614      0.00000
    320      14.9614      0.00000
    321      14.9696      0.00000
    322      15.0516      0.00000
    323      15.0516      0.00000
    324      15.0516      0.00000
    325      15.4097      0.00000
    326      15.4097      0.00000
    327      15.4097      0.00000
    328      15.6404      0.00000
    329      15.6404      0.00000
    330      15.6404      0.00000
    331      15.6407      0.00000
    332      15.6407      0.00000
    333      15.8640      0.00000
    334      15.9012      0.00000
    335      15.9012      0.00000
    336      15.9012      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6131      1.00000
      2     -51.6100      1.00000
      3     -51.6095      1.00000
      4     -51.6095      1.00000
      5     -51.6095      1.00000
      6     -51.6091      1.00000
      7     -51.6091      1.00000
      8     -51.6068      1.00000
      9     -51.6068      1.00000
     10     -51.6068      1.00000
     11     -51.6056      1.00000
     12     -51.6056      1.00000
     13     -51.6056      1.00000
     14     -51.6056      1.00000
     15     -51.6056      1.00000
     16     -51.6056      1.00000
     17     -51.6041      1.00000
     18     -51.6041      1.00000
     19     -51.6035      1.00000
     20     -51.6035      1.00000
     21     -51.6035      1.00000
     22     -51.6031      1.00000
     23     -51.6028      1.00000
     24     -51.6028      1.00000
     25     -51.6028      1.00000
     26     -51.6020      1.00000
     27     -51.6020      1.00000
     28     -51.6020      1.00000
     29     -51.6018      1.00000
     30     -51.6018      1.00000
     31     -51.6014      1.00000
     32     -51.6014      1.00000
     33     -51.6014      1.00000
     34     -51.6004      1.00000
     35     -51.6004      1.00000
     36     -51.6004      1.00000
     37     -51.5538      1.00000
     38     -51.5537      1.00000
     39     -51.5537      1.00000
     40     -51.5537      1.00000
     41     -51.5533      1.00000
     42     -51.5533      1.00000
     43     -51.5523      1.00000
     44     -51.5523      1.00000
     45     -51.5523      1.00000
     46     -51.5521      1.00000
     47     -51.5521      1.00000
     48     -51.5521      1.00000
     49      -8.7648      1.00000
     50      -7.8818      1.00000
     51      -7.8790      1.00000
     52      -7.8790      1.00000
     53      -7.8393      1.00000
     54      -7.8393      1.00000
     55      -7.8393      1.00000
     56      -7.1725      1.00000
     57      -6.9271      1.00000
     58      -6.9271      1.00000
     59      -6.8700      1.00000
     60      -6.8700      1.00000
     61      -6.8700      1.00000
     62      -6.7782      1.00000
     63      -6.7782      1.00000
     64      -6.7782      1.00000
     65      -6.7192      1.00000
     66      -6.7192      1.00000
     67      -6.7192      1.00000
     68      -6.4624      1.00000
     69      -6.4624      1.00000
     70      -6.4624      1.00000
     71      -6.3444      1.00000
     72      -6.3444      1.00000
     73      -6.3444      1.00000
     74      -6.2042      1.00000
     75      -6.2042      1.00000
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     77      -5.9186      1.00000
     78      -5.6861      1.00000
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     80      -5.6861      1.00000
     81      -1.6093      1.00000
     82      -0.7772      1.00000
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    225       6.5369      1.15483
    226       6.5369      1.23101
    227       6.5369      1.23101
    228       6.6146      1.14610
    229       6.6146      0.85954
    230       6.6146      0.76253
    231       6.6729      0.53657
    232       6.6729      0.44785
    233       6.9158      0.02125
    234       6.9158      0.01662
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    236       6.9369      0.00454
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    333      15.5931      0.00000
    334      15.5931      0.00000
    335      15.5931      0.00000
    336      15.6320      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
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      2     -51.6117      1.00000
      3     -51.6096      1.00000
      4     -51.6094      1.00000
      5     -51.6094      1.00000
      6     -51.6091      1.00000
      7     -51.6074      1.00000
      8     -51.6074      1.00000
      9     -51.6066      1.00000
     10     -51.6066      1.00000
     11     -51.6062      1.00000
     12     -51.6062      1.00000
     13     -51.6057      1.00000
     14     -51.6057      1.00000
     15     -51.6054      1.00000
     16     -51.6054      1.00000
     17     -51.6041      1.00000
     18     -51.6038      1.00000
     19     -51.6036      1.00000
     20     -51.6032      1.00000
     21     -51.6032      1.00000
     22     -51.6030      1.00000
     23     -51.6029      1.00000
     24     -51.6029      1.00000
     25     -51.6026      1.00000
     26     -51.6023      1.00000
     27     -51.6021      1.00000
     28     -51.6021      1.00000
     29     -51.6018      1.00000
     30     -51.6017      1.00000
     31     -51.6015      1.00000
     32     -51.6014      1.00000
     33     -51.6014      1.00000
     34     -51.6005      1.00000
     35     -51.6004      1.00000
     36     -51.6004      1.00000
     37     -51.5538      1.00000
     38     -51.5537      1.00000
     39     -51.5537      1.00000
     40     -51.5535      1.00000
     41     -51.5534      1.00000
     42     -51.5533      1.00000
     43     -51.5523      1.00000
     44     -51.5523      1.00000
     45     -51.5523      1.00000
     46     -51.5521      1.00000
     47     -51.5521      1.00000
     48     -51.5521      1.00000
     49      -8.5600      1.00000
     50      -8.4595      1.00000
     51      -7.8643      1.00000
     52      -7.8388      1.00000
     53      -7.8034      1.00000
     54      -7.8034      1.00000
     55      -7.3036      1.00000
     56      -7.2906      1.00000
     57      -7.1736      1.00000
     58      -7.1057      1.00000
     59      -7.1057      1.00000
     60      -6.9416      1.00000
     61      -6.7149      1.00000
     62      -6.7149      1.00000
     63      -6.7049      1.00000
     64      -6.6708      1.00000
     65      -6.6363      1.00000
     66      -6.5828      1.00000
     67      -6.5828      1.00000
     68      -6.4675      1.00000
     69      -6.4302      1.00000
     70      -6.3788      1.00000
     71      -6.3788      1.00000
     72      -6.3389      1.00000
     73      -6.3311      1.00000
     74      -6.3311      1.00000
     75      -6.2854      1.00000
     76      -6.2854      1.00000
     77      -5.8321      1.00000
     78      -5.7501      1.00000
     79      -5.6989      1.00000
     80      -5.6989      1.00000
     81      -1.0966      1.00000
     82      -0.9732      1.00000
     83      -0.5648      1.00000
     84      -0.3719      1.00000
     85       0.0535      1.00000
     86       0.0805      1.00000
     87       0.0805      1.00000
     88       0.1579      1.00000
     89       0.2002      1.00000
     90       0.2002      1.00000
     91       0.2814      1.00000
     92       0.2849      1.00000
     93       0.2849      1.00000
     94       0.3121      1.00000
     95       0.3963      1.00000
     96       0.6182      1.00000
     97       0.6182      1.00000
     98       0.9635      1.00000
     99       1.1003      1.00000
    100       1.1613      1.00000
    101       1.2527      1.00000
    102       1.3226      1.00000
    103       1.3561      1.00000
    104       1.3704      1.00000
    105       1.3704      1.00000
    106       1.5123      1.00000
    107       1.5283      1.00000
    108       1.5283      1.00000
    109       1.5348      1.00000
    110       1.5662      1.00000
    111       1.7696      1.00000
    112       1.7842      1.00000
    113       1.8534      1.00000
    114       1.8534      1.00000
    115       1.8713      1.00000
    116       1.8883      1.00000
    117       1.9096      1.00000
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    119       1.9182      1.00000
    120       2.1147      1.00000
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    124       2.3488      1.00000
    125       2.3836      1.00000
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    127       2.4706      1.00000
    128       2.4706      1.00000
    129       2.5153      1.00000
    130       2.6016      1.00000
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    132       2.6098      1.00000
    133       2.6286      1.00000
    134       2.6440      1.00000
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    136       2.6567      1.00000
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    142       2.9820      1.00000
    143       3.0100      1.00000
    144       3.0100      1.00000
    145       3.0802      1.00000
    146       3.0802      1.00000
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    148       3.0921      1.00000
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    150       3.2048      1.00000
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    152       3.2270      1.00000
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    155       3.4847      1.00000
    156       3.4906      1.00000
    157       3.6473      1.00000
    158       3.7388      1.00000
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    160       3.9143      1.00000
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    162       4.0113      1.00000
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    169       4.2930      1.00000
    170       4.2930      1.00000
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    174       4.7946      1.00000
    175       4.9269      1.00000
    176       4.9269      1.00000
    177       5.0832      1.00000
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    180       5.3381      1.00000
    181       5.3507      1.00000
    182       5.3665      1.00000
    183       5.4102      1.00000
    184       5.4237      1.00000
    185       5.4377      1.00000
    186       5.4716      1.00000
    187       5.4716      1.00000
    188       5.5021      1.00000
    189       5.5419      1.00000
    190       5.5419      1.00000
    191       5.5982      1.00000
    192       5.6192      1.00000
    193       5.6226      1.00000
    194       5.6226      1.00000
    195       5.6351      1.00000
    196       5.6419      1.00000
    197       5.6419      1.00000
    198       5.6688      1.00000
    199       5.6699      1.00000
    200       5.6699      1.00000
    201       5.6729      1.00000
    202       5.6904      1.00000
    203       5.6904      1.00000
    204       5.6943      1.00000
    205       5.7430      1.00000
    206       5.7626      1.00000
    207       5.7683      1.00000
    208       5.7683      1.00000
    209       5.8077      1.00000
    210       5.8077      1.00000
    211       5.8608      1.00000
    212       5.9180      1.00000
    213       5.9671      1.00000
    214       5.9962      1.00000
    215       5.9962      1.00000
    216       6.1029      1.00000
    217       6.1212      1.00000
    218       6.1212      1.00000
    219       6.1826      1.00000
    220       6.1826      1.00000
    221       6.2515      1.00000
    222       6.2750      1.00000
    223       6.4098      1.00000
    224       6.4098      1.00000
    225       6.6980      1.07709
    226       6.7945      0.87618
    227       6.7945      0.87618
    228       6.8927      0.52913
    229       7.1246      0.04658
    230       7.1727      0.02453
    231       7.1727      0.02131
    232       7.2310      0.00842
    233       7.2329     -0.00034
    234       7.2821     -0.00057
    235       7.3224     -0.00068
    236       7.3224     -0.00025
    237       7.5035      0.00000
    238       7.5075      0.00000
    239       7.5075      0.00000
    240       7.5814      0.00000
    241       7.6102      0.00000
    242       7.6102      0.00000
    243       7.6539      0.00000
    244       7.7115      0.00000
    245       7.9077      0.00000
    246       7.9399      0.00000
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    248       8.0092      0.00000
    249       8.0452      0.00000
    250       8.0452      0.00000
    251       8.1369      0.00000
    252       8.1832      0.00000
    253       8.2439      0.00000
    254       8.2439      0.00000
    255       8.3363      0.00000
    256       8.4067      0.00000
    257       9.5161      0.00000
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    259       9.9995      0.00000
    260      10.0660      0.00000
    261      10.1362      0.00000
    262      10.1362      0.00000
    263      10.3953      0.00000
    264      10.3953      0.00000
    265      10.4247      0.00000
    266      10.6652      0.00000
    267      11.1920      0.00000
    268      11.2072      0.00000
    269      11.2072      0.00000
    270      11.3041      0.00000
    271      11.4636      0.00000
    272      11.5690      0.00000
    273      11.6143      0.00000
    274      11.6143      0.00000
    275      11.7924      0.00000
    276      11.8246      0.00000
    277      11.9199      0.00000
    278      12.1426      0.00000
    279      12.1426      0.00000
    280      12.4544      0.00000
    281      12.4544      0.00000
    282      12.7023      0.00000
    283      12.7023      0.00000
    284      12.7053      0.00000
    285      12.7741      0.00000
    286      12.7976      0.00000
    287      12.8256      0.00000
    288      12.8256      0.00000
    289      12.9444      0.00000
    290      12.9444      0.00000
    291      13.0004      0.00000
    292      13.0124      0.00000
    293      13.1120      0.00000
    294      13.1120      0.00000
    295      13.1553      0.00000
    296      13.2000      0.00000
    297      13.2000      0.00000
    298      13.2544      0.00000
    299      13.2735      0.00000
    300      13.3069      0.00000
    301      13.4049      0.00000
    302      13.4319      0.00000
    303      13.6042      0.00000
    304      13.6417      0.00000
    305      13.6479      0.00000
    306      13.7779      0.00000
    307      13.7779      0.00000
    308      13.8963      0.00000
    309      13.9050      0.00000
    310      13.9481      0.00000
    311      13.9620      0.00000
    312      14.1070      0.00000
    313      14.2160      0.00000
    314      14.2160      0.00000
    315      14.2856      0.00000
    316      14.2886      0.00000
    317      14.4246      0.00000
    318      14.5051      0.00000
    319      14.5051      0.00000
    320      14.6785      0.00000
    321      14.6785      0.00000
    322      14.9663      0.00000
    323      14.9663      0.00000
    324      14.9970      0.00000
    325      15.0024      0.00000
    326      15.1650      0.00000
    327      15.1650      0.00000
    328      15.2124      0.00000
    329      15.2477      0.00000
    330      15.3063      0.00000
    331      15.3108      0.00000
    332      15.3108      0.00000
    333      15.4296      0.00000
    334      15.4415      0.00000
    335      15.4808      0.00000
    336      15.4846      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6118      1.00000
      2     -51.6111      1.00000
      3     -51.6111      1.00000
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    276      11.7116      0.00000
    277      11.7116      0.00000
    278      11.7116      0.00000
    279      11.8696      0.00000
    280      11.8696      0.00000
    281      11.8971      0.00000
    282      11.9680      0.00000
    283      11.9680      0.00000
    284      11.9680      0.00000
    285      12.3563      0.00000
    286      12.3563      0.00000
    287      12.3563      0.00000
    288      12.4254      0.00000
    289      12.8198      0.00000
    290      12.8198      0.00000
    291      12.8198      0.00000
    292      13.4075      0.00000
    293      13.5528      0.00000
    294      13.5528      0.00000
    295      13.5528      0.00000
    296      13.5528      0.00000
    297      13.5528      0.00000
    298      13.5528      0.00000
    299      13.6501      0.00000
    300      13.6501      0.00000
    301      13.6501      0.00000
    302      13.9167      0.00000
    303      13.9167      0.00000
    304      14.0258      0.00000
    305      14.0258      0.00000
    306      14.0342      0.00000
    307      14.0342      0.00000
    308      14.0342      0.00000
    309      14.6562      0.00000
    310      14.6562      0.00000
    311      14.6562      0.00000
    312      14.7495      0.00000
    313      14.7495      0.00000
    314      14.7495      0.00000
    315      14.8089      0.00000
    316      14.8089      0.00000
    317      14.8089      0.00000
    318      14.8345      0.00000
    319      14.9622      0.00000
    320      14.9622      0.00000
    321      14.9702      0.00000
    322      15.0521      0.00000
    323      15.0521      0.00000
    324      15.0521      0.00000
    325      15.4104      0.00000
    326      15.4104      0.00000
    327      15.4104      0.00000
    328      15.6411      0.00000
    329      15.6411      0.00000
    330      15.6411      0.00000
    331      15.6417      0.00000
    332      15.6417      0.00000
    333      15.8643      0.00000
    334      15.9022      0.00000
    335      15.9022      0.00000
    336      15.9022      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   0.000   0.000   0.000
 14.494  24.708   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
  8.503  14.494   0.000   0.000   0.000   0.000   0.000   0.000
 14.494  24.708   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
 total augmentation occupancy for first ion, spin component:           1
  3.697  -1.032  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -1.032   0.343  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   1.225   0.000  -0.000  -0.087   0.000   0.000
 -0.000   0.000   0.000   1.225  -0.000   0.000  -0.087   0.000
  0.000   0.000  -0.000  -0.000   1.221   0.000   0.000  -0.087
  0.000  -0.000  -0.087   0.000   0.000   0.007   0.000   0.000
  0.000  -0.000   0.000  -0.087   0.000   0.000   0.007   0.000
  0.000   0.000   0.000   0.000  -0.087   0.000   0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.001  -0.001   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.001   0.000   0.000  -0.000   0.000   0.000
 -0.000  -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
  0.000   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        0.386   0.363   0.000   0.749
    2        0.386   0.360   0.000   0.746
    3        0.385   0.361   0.000   0.746
    4        0.386   0.362   0.000   0.749
    5        0.387   0.360   0.000   0.746
    6        0.387   0.360   0.000   0.747
    7        0.387   0.360   0.000   0.746
    8        0.415   6.515   7.388  14.318
    9        0.415   6.515   7.387  14.317
   10        0.410   6.507   7.422  14.340
   11        0.410   6.507   7.425  14.342
   12        0.415   6.515   7.378  14.308
   13        0.415   6.515   7.377  14.307
   14        0.414   6.514   7.457  14.385
   15        0.414   6.514   7.459  14.387
   16        0.410   6.507   7.422  14.340
   17        0.414   6.514   7.457  14.385
   18        0.415   6.515   7.379  14.309
   19        0.415   6.515   7.387  14.317
   20        0.415   6.515   7.379  14.309
   21        0.415   6.515   7.387  14.318
   22        0.410   6.507   7.426  14.343
   23        0.414   6.514   7.459  14.387
   24        1.327   2.388   0.000   3.715
   25        1.328   2.382   0.000   3.709
   26        1.329   2.383   0.000   3.712
   27        1.328   2.377   0.000   3.704
   28        1.327   2.388   0.000   3.716
   29        1.328   2.381   0.000   3.709
   30        1.328   2.391   0.000   3.719
   31        1.361   2.282   0.000   3.643
   32        1.327   2.388   0.000   3.716
   33        1.328   2.381   0.000   3.709
   34        1.327   2.388   0.000   3.715
   35        1.328   2.381   0.000   3.709
   36        1.329   2.383   0.000   3.712
   37        1.361   2.282   0.000   3.643
   38        1.328   2.391   0.000   3.719
   39        1.328   2.377   0.000   3.705
   40        1.330   2.383   0.000   3.712
   41        1.328   2.381   0.000   3.709
   42        1.327   2.388   0.000   3.716
   43        1.361   2.282   0.000   3.643
   44        1.327   2.388   0.000   3.715
   45        1.328   2.377   0.000   3.705
   46        1.328   2.391   0.000   3.719
   47        1.328   2.380   0.000   3.709
   48        1.328   2.391   0.000   3.719
   49        1.328   2.388   0.000   3.716
   50        1.330   2.383   0.000   3.713
   51        1.327   2.388   0.000   3.715
   52        1.361   2.282   0.000   3.643
   53        1.328   2.377   0.000   3.705
   54        1.328   2.381   0.000   3.709
   55        1.328   2.381   0.000   3.709
--------------------------------------------------
tot         51.945 182.616 118.589 353.151
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.004   0.004
   10        0.000   0.000   0.007   0.007
   11        0.000   0.000   0.010   0.010
   12        0.000   0.000   0.001   0.001
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.003   0.003
   15       -0.000  -0.000   0.004   0.004
   16        0.000   0.000   0.010   0.010
   17       -0.000   0.000   0.004   0.004
   18       -0.000   0.000   0.003   0.003
   19       -0.000   0.000   0.005   0.005
   20        0.000   0.000   0.002   0.002
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.007   0.007
   23        0.000   0.000   0.004   0.004
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.001
   26        0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000  -0.000   0.000  -0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42       -0.000  -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        0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48        0.000  -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   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.004  -0.002   0.063   0.064
 
    CHARGE:  cpu time    0.5126: real time    0.5157
    FORLOC:  cpu time    0.0133: real time    0.0133
    FORNL :  cpu time    2.0919: real time    2.1047
    STRESS:  cpu time    6.1807: real time    6.2188
    FORCOR:  cpu time    0.0874: real time    0.0879
    FORHAR:  cpu time    0.0206: real time    0.0208
    MIXING:  cpu time    0.0056: real time    0.0056
    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   -9907.75634 -9907.75634 -9907.75634    -0.00000    -0.00000    -0.00000
  Hartree  7570.50880  7570.50880  7570.50880    -0.00000    -0.00000    -0.00000
  E(xc)   -2319.74841 -2319.74841 -2319.74841    -0.00000    -0.00000    -0.00000
  Local   -5042.66049 -5042.66049 -5042.66049     0.00000     0.00000     0.00000
  n-local  1919.96336  1924.03182  1929.19333    -0.00040     0.01158    -0.00110
  augment  1769.43698  1769.43698  1769.43698     0.00000    -0.00000     0.00000
  Kinetic  4715.80700  4738.16528  4744.87558     0.00924     0.02537     0.00076
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.96689    -2.96689    -2.96689    -0.00000     0.00000     0.00000
  in kB      -5.36820    -5.36820    -5.36820    -0.00000     0.00000     0.00000
  external pressure =       -5.37 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
 -----------------------------------------------------------------------------------------------
   -.992E-13 0.269E-15 -.780E-13   -.666E-14 -.622E-14 -.666E-14   0.176E-19 0.721E-19 0.925E-19   -.364E-13 0.454E-13 0.163E-13
   0.331E+01 0.331E+01 0.331E+01   -.331E+01 -.331E+01 -.331E+01   -.727E-01 -.727E-01 -.727E-01   0.284E-04 0.284E-04 0.284E-04
   -.977E-13 -.425E-14 0.176E-11   -.107E-13 0.191E-13 -.178E-13   -.641E-19 0.593E-19 0.204E-19   -.463E-13 0.191E-13 0.197E-13
   -.229E-12 0.781E-12 -.252E-12   -.178E-13 -.213E-13 0.178E-13   -.565E-20 0.201E-20 0.102E-18   -.580E-13 0.204E-13 0.321E-14
   -.331E+01 -.331E+01 0.331E+01   0.331E+01 0.331E+01 -.331E+01   0.727E-01 0.727E-01 -.727E-01   -.284E-04 -.284E-04 0.284E-04
   -.331E+01 0.331E+01 -.331E+01   0.331E+01 -.331E+01 0.331E+01   0.727E-01 -.727E-01 0.727E-01   -.284E-04 0.284E-04 -.284E-04
   0.331E+01 -.331E+01 -.331E+01   -.331E+01 0.331E+01 0.331E+01   -.727E-01 0.727E-01 0.727E-01   0.284E-04 -.284E-04 -.284E-04
   0.111E+02 -.202E+02 0.111E+02   -.111E+02 0.230E+02 -.111E+02   0.315E+00 -.248E+01 0.315E+00   0.232E-03 0.779E-04 0.232E-03
   -.111E+02 0.202E+02 0.111E+02   0.111E+02 -.230E+02 -.111E+02   -.315E+00 0.248E+01 0.315E+00   -.232E-03 -.779E-04 0.232E-03
   0.441E+01 -.441E+01 0.441E+01   -.446E+01 0.446E+01 -.446E+01   0.323E-02 -.323E-02 0.323E-02   0.140E-03 -.140E-03 0.140E-03
   -.441E+01 0.441E+01 0.441E+01   0.446E+01 -.446E+01 -.446E+01   -.323E-02 0.323E-02 0.323E-02   -.140E-03 0.140E-03 0.140E-03
   0.111E+02 -.111E+02 0.202E+02   -.111E+02 0.111E+02 -.230E+02   0.315E+00 -.315E+00 0.248E+01   0.232E-03 -.232E-03 -.779E-04
   -.111E+02 0.111E+02 0.202E+02   0.111E+02 -.111E+02 -.230E+02   -.315E+00 0.315E+00 0.248E+01   -.232E-03 0.232E-03 -.779E-04
   0.202E+02 -.111E+02 0.111E+02   -.230E+02 0.111E+02 -.111E+02   0.248E+01 -.315E+00 0.315E+00   -.779E-04 -.232E-03 0.232E-03
   -.202E+02 0.111E+02 0.111E+02   0.230E+02 -.111E+02 -.111E+02   -.248E+01 0.315E+00 0.315E+00   0.779E-04 0.232E-03 0.232E-03
   0.441E+01 0.441E+01 -.441E+01   -.446E+01 -.446E+01 0.446E+01   0.323E-02 0.323E-02 -.323E-02   0.140E-03 0.140E-03 -.140E-03
   0.202E+02 0.111E+02 -.111E+02   -.230E+02 -.111E+02 0.111E+02   0.248E+01 0.315E+00 -.315E+00   -.779E-04 0.232E-03 -.232E-03
   0.111E+02 0.111E+02 -.202E+02   -.111E+02 -.111E+02 0.230E+02   0.315E+00 0.315E+00 -.248E+01   0.232E-03 0.232E-03 0.779E-04
   0.111E+02 0.202E+02 -.111E+02   -.111E+02 -.230E+02 0.111E+02   0.315E+00 0.248E+01 -.315E+00   0.232E-03 -.779E-04 -.232E-03
   -.111E+02 -.111E+02 -.202E+02   0.111E+02 0.111E+02 0.230E+02   -.315E+00 -.315E+00 -.248E+01   -.232E-03 -.232E-03 0.779E-04
   -.111E+02 -.202E+02 -.111E+02   0.111E+02 0.230E+02 0.111E+02   -.315E+00 -.248E+01 -.315E+00   -.232E-03 0.779E-04 -.232E-03
   -.441E+01 -.441E+01 -.441E+01   0.446E+01 0.446E+01 0.446E+01   -.323E-02 -.323E-02 -.323E-02   -.140E-03 -.140E-03 -.140E-03
   -.202E+02 -.111E+02 -.111E+02   0.230E+02 0.111E+02 0.111E+02   -.248E+01 -.315E+00 -.315E+00   0.779E-04 -.232E-03 -.232E-03
   -.184E+03 -.197E+03 0.184E+03   0.184E+03 0.196E+03 -.184E+03   -.473E-01 0.588E+00 0.473E-01   -.256E-04 -.583E-04 0.256E-04
   0.184E+03 -.184E+03 0.190E+03   -.184E+03 0.184E+03 -.190E+03   0.141E+00 -.141E+00 -.126E+00   0.208E-04 -.208E-04 0.350E-03
   0.189E+03 -.189E+03 -.189E+03   -.189E+03 0.189E+03 0.189E+03   -.129E+00 0.129E+00 0.129E+00   0.306E-03 -.306E-03 -.306E-03
   -.190E+03 -.184E+03 -.184E+03   0.190E+03 0.184E+03 0.184E+03   0.126E+00 -.141E+00 -.141E+00   -.350E-03 -.208E-04 -.208E-04
   -.184E+03 0.184E+03 -.197E+03   0.184E+03 -.184E+03 0.196E+03   -.473E-01 0.473E-01 0.588E+00   -.256E-04 0.256E-04 -.583E-04
   0.184E+03 0.190E+03 -.184E+03   -.184E+03 -.190E+03 0.184E+03   0.141E+00 -.126E+00 -.141E+00   0.208E-04 0.350E-03 -.208E-04
   0.197E+03 0.184E+03 0.184E+03   -.196E+03 -.184E+03 -.184E+03   -.588E+00 0.473E-01 0.473E-01   0.583E-04 0.256E-04 0.256E-04
   -.211E+03 0.211E+03 0.211E+03   0.214E+03 -.214E+03 -.214E+03   -.360E+01 0.360E+01 0.360E+01   0.117E-04 -.117E-04 -.117E-04
   -.184E+03 -.184E+03 0.197E+03   0.184E+03 0.184E+03 -.196E+03   -.473E-01 -.473E-01 -.588E+00   -.256E-04 -.256E-04 0.583E-04
   -.184E+03 -.184E+03 -.190E+03   0.184E+03 0.184E+03 0.190E+03   -.141E+00 -.141E+00 0.126E+00   -.208E-04 -.208E-04 -.350E-03
   -.184E+03 0.197E+03 -.184E+03   0.184E+03 -.196E+03 0.184E+03   -.473E-01 -.588E+00 -.473E-01   -.256E-04 0.583E-04 -.256E-04
   -.184E+03 0.190E+03 0.184E+03   0.184E+03 -.190E+03 -.184E+03   -.141E+00 -.126E+00 0.141E+00   -.208E-04 0.350E-03 0.208E-04
   0.189E+03 0.189E+03 0.189E+03   -.189E+03 -.189E+03 -.189E+03   -.129E+00 -.129E+00 -.129E+00   0.306E-03 0.306E-03 0.306E-03
   0.211E+03 0.211E+03 -.211E+03   -.214E+03 -.214E+03 0.214E+03   0.360E+01 0.360E+01 -.360E+01   -.117E-04 -.117E-04 0.117E-04
   0.197E+03 -.184E+03 -.184E+03   -.196E+03 0.184E+03 0.184E+03   -.588E+00 -.473E-01 -.473E-01   0.583E-04 -.256E-04 -.256E-04
   0.190E+03 -.184E+03 0.184E+03   -.190E+03 0.184E+03 -.184E+03   -.126E+00 -.141E+00 0.141E+00   0.350E-03 -.208E-04 0.208E-04
   -.189E+03 -.189E+03 0.189E+03   0.189E+03 0.189E+03 -.189E+03   0.129E+00 0.129E+00 -.129E+00   -.306E-03 -.306E-03 0.306E-03
   -.184E+03 0.184E+03 0.190E+03   0.184E+03 -.184E+03 -.190E+03   -.141E+00 0.141E+00 -.126E+00   -.208E-04 0.208E-04 0.350E-03
   0.184E+03 0.184E+03 0.197E+03   -.184E+03 -.184E+03 -.196E+03   0.473E-01 0.473E-01 -.588E+00   0.256E-04 0.256E-04 0.583E-04
   0.211E+03 -.211E+03 0.211E+03   -.214E+03 0.214E+03 -.214E+03   0.360E+01 -.360E+01 0.360E+01   -.117E-04 0.117E-04 -.117E-04
   0.184E+03 -.197E+03 -.184E+03   -.184E+03 0.196E+03 0.184E+03   0.473E-01 0.588E+00 -.473E-01   0.256E-04 -.583E-04 -.256E-04
   0.190E+03 0.184E+03 -.184E+03   -.190E+03 -.184E+03 0.184E+03   -.126E+00 0.141E+00 -.141E+00   0.350E-03 0.208E-04 -.208E-04
   -.197E+03 0.184E+03 -.184E+03   0.196E+03 -.184E+03 0.184E+03   0.588E+00 0.473E-01 -.473E-01   -.583E-04 0.256E-04 -.256E-04
   -.184E+03 -.190E+03 -.184E+03   0.184E+03 0.190E+03 0.184E+03   -.141E+00 0.126E+00 -.141E+00   -.208E-04 -.350E-03 -.208E-04
   -.197E+03 -.184E+03 0.184E+03   0.196E+03 0.184E+03 -.184E+03   0.588E+00 -.473E-01 0.473E-01   -.583E-04 -.256E-04 0.256E-04
   0.184E+03 -.184E+03 -.197E+03   -.184E+03 0.184E+03 0.196E+03   0.473E-01 -.473E-01 0.588E+00   0.256E-04 -.256E-04 -.583E-04
   -.189E+03 0.189E+03 -.189E+03   0.189E+03 -.189E+03 0.189E+03   0.129E+00 -.129E+00 0.129E+00   -.306E-03 0.306E-03 -.306E-03
   0.184E+03 0.197E+03 0.184E+03   -.184E+03 -.196E+03 -.184E+03   0.473E-01 -.588E+00 0.473E-01   0.256E-04 0.583E-04 0.256E-04
   -.211E+03 -.211E+03 -.211E+03   0.214E+03 0.214E+03 0.214E+03   -.360E+01 -.360E+01 -.360E+01   0.117E-04 0.117E-04 0.117E-04
   -.190E+03 0.184E+03 0.184E+03   0.190E+03 -.184E+03 -.184E+03   0.126E+00 0.141E+00 0.141E+00   -.350E-03 0.208E-04 0.208E-04
   0.184E+03 0.184E+03 -.190E+03   -.184E+03 -.184E+03 0.190E+03   0.141E+00 0.141E+00 0.126E+00   0.208E-04 0.208E-04 -.350E-03
   0.184E+03 -.190E+03 0.184E+03   -.184E+03 0.190E+03 -.184E+03   0.141E+00 0.126E+00 0.141E+00   0.208E-04 -.350E-03 0.208E-04
 -----------------------------------------------------------------------------------------------
   0.430E-09 0.481E-09 0.106E-09   0.284E-12 0.256E-12 -.227E-12   -.139E-15 -.971E-15 0.175E-14   0.385E-11 0.192E-11 0.178E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
      2.40068      7.20204      7.20204        -0.078649     -0.078649     -0.078649
      4.80136      0.00000      4.80136        -0.000000     -0.000000     -0.000000
      4.80136      4.80136      0.00000        -0.000000     -0.000000     -0.000000
      7.20204      2.40068      7.20204         0.078649      0.078649     -0.078649
      7.20204      7.20204      2.40068         0.078649     -0.078649      0.078649
      2.40068      2.40068      2.40068        -0.078649      0.078649      0.078649
      1.20034      1.20034      6.00170         0.286490      0.376899      0.286490
      8.40238      8.40238      6.00170        -0.286490     -0.376899      0.286490
      3.60102      1.20034      8.40238        -0.050505      0.050505     -0.050505
      6.00170      8.40238      8.40238         0.050505     -0.050505     -0.050505
      1.20034      3.60102      8.40238         0.286490     -0.286490     -0.376899
      8.40238      6.00170      8.40238        -0.286490      0.286490     -0.376899
      3.60102      3.60102      6.00170        -0.376899     -0.286490      0.286490
      6.00170      6.00170      6.00170         0.376899      0.286490      0.286490
      3.60102      8.40238      1.20034        -0.050505     -0.050505      0.050505
      3.60102      6.00170      3.60102        -0.376899      0.286490     -0.286490
      1.20034      6.00170      1.20034         0.286490      0.286490      0.376899
      1.20034      8.40238      3.60102         0.286490     -0.376899     -0.286490
      8.40238      3.60102      1.20034        -0.286490     -0.286490      0.376899
      8.40238      1.20034      3.60102        -0.286490      0.376899     -0.286490
      6.00170      1.20034      1.20034         0.050505      0.050505      0.050505
      6.00170      3.60102      3.60102         0.376899     -0.286490     -0.286490
      1.07065      1.07065      3.73071        -0.060182      0.144334      0.060182
      6.13139      8.27270      6.13139         0.090925     -0.090925      0.022182
      3.73071      1.07065      1.07065        -0.001550      0.001550      0.001550
      8.27270      8.27270      8.27270        -0.022182     -0.090925     -0.090925
      1.07065      3.73071      1.07065        -0.060182      0.060182      0.144334
      6.13139      6.13139      8.27270         0.090925      0.022182     -0.090925
      3.73071      3.73071      3.73071        -0.144334      0.060182      0.060182
      8.27270      6.13139      6.13139        -0.198498      0.198498      0.198498
      1.07065      5.87201      8.53207        -0.060182     -0.060182     -0.144334
      3.47133      8.27270      3.47133        -0.090925     -0.090925     -0.022182
      1.07065      8.53207      5.87201        -0.060182     -0.144334     -0.060182
      3.47133      6.13139      1.33003        -0.090925      0.022182      0.090925
      3.73071      8.53207      8.53207        -0.001550     -0.001550     -0.001550
      1.33003      6.13139      3.47133         0.198498      0.198498     -0.198498
      3.73071      5.87201      5.87201        -0.144334     -0.060182     -0.060182
      1.33003      8.27270      1.33003         0.022182     -0.090925      0.090925
      5.87201      1.07065      8.53207         0.001550      0.001550     -0.001550
      3.47133      1.33003      6.13139        -0.090925      0.090925      0.022182
      8.53207      3.73071      8.53207         0.060182      0.060182     -0.144334
      1.33003      3.47133      6.13139         0.198498     -0.198498      0.198498
      8.53207      1.07065      5.87201         0.060182      0.144334     -0.060182
      1.33003      1.33003      8.27270         0.022182      0.090925     -0.090925
      5.87201      3.73071      5.87201         0.144334      0.060182     -0.060182
      3.47133      3.47133      8.27270        -0.090925     -0.022182     -0.090925
      5.87201      5.87201      3.73071         0.144334     -0.060182      0.060182
      8.53207      5.87201      1.07065         0.060182     -0.060182      0.144334
      5.87201      8.53207      1.07065         0.001550     -0.001550      0.001550
      8.53207      8.53207      3.73071         0.060182     -0.144334      0.060182
      8.27270      3.47133      3.47133        -0.198498     -0.198498     -0.198498
      8.27270      1.33003      1.33003        -0.022182      0.090925      0.090925
      6.13139      1.33003      3.47133         0.090925      0.090925     -0.022182
      6.13139      3.47133      1.33003         0.090925     -0.022182      0.090925
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -300.10087166 eV

  energy  without entropy=     -300.10087166  energy(sigma->0) =     -300.10087166
 


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


    POTLOK:  cpu time    0.1020: real time    0.1025


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




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


    WAVPRE:  cpu time    0.0222: real time    0.0241
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.9037: real time    0.9098
     LOOP+:  cpu time  374.6370: real time  377.1590


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


    POTLOK:  cpu time    0.0965: real time    0.1026
    SETDIJ:  cpu time    0.0128: real time    0.0129
     EDDAV:  cpu time   12.6789: real time   12.7595
 BZINTS: Fermi energy:  6.976281;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523002
       DOS:  cpu time    0.0066: real time    0.0066
    CHARGE:  cpu time    0.5182: real time    0.5214
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time   13.3179: real time   13.4078

 eigenvalue-minimisations  :  8160
 total energy-change (2. order) : 0.1707478E+01  (-0.3683408E+01)
 number of electron     452.9999867 magnetization       0.0643253
 augmentation part      131.9660368 magnetization       0.0439459

 Broyden mixing:
  rms(total) = 0.36871E+00    rms(broyden)= 0.36633E+00
  rms(prec ) = 0.38662E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.22099125
  -Hartree energ DENC   =    -22759.58603968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.10142335
  PAW double counting   =     63099.08854737   -65942.54234641
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.23996165
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -298.39338620 eV

  energy without entropy =     -298.39338620  energy(sigma->0) =     -298.39338620


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




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


    POTLOK:  cpu time    0.0926: real time    0.0987
    SETDIJ:  cpu time    0.0131: real time    0.0132
     EDDAV:  cpu time    9.2651: real time    9.3269
 BZINTS: Fermi energy:  6.977466;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.539827
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5161: real time    0.5193
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    9.8939: real time    9.9650

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) :-0.1886807E+01  (-0.1893020E+01)
 number of electron     452.9999870 magnetization       0.0628662
 augmentation part      132.0765791 magnetization       0.0454072

 Broyden mixing:
  rms(total) = 0.27417E+00    rms(broyden)= 0.27401E+00
  rms(prec ) = 0.34399E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6113
  0.6113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.22099125
  -Hartree energ DENC   =    -22758.05654797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.06133899
  PAW double counting   =     63426.09201952   -66269.25512755
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.90686708
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.28019327 eV

  energy without entropy =     -300.28019327  energy(sigma->0) =     -300.28019327


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




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


    POTLOK:  cpu time    0.1057: real time    0.1070
    SETDIJ:  cpu time    0.0129: real time    0.0129
     EDDAV:  cpu time   10.4824: real time   10.5493
 BZINTS: Fermi energy:  6.950175;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.472805
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5071: real time    0.5106
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   11.1152: real time   11.1870

 eigenvalue-minimisations  :  6624
 total energy-change (2. order) :-0.2850276E-01  (-0.6732636E-01)
 number of electron     452.9999864 magnetization       0.0628713
 augmentation part      131.9295213 magnetization       0.0416850

 Broyden mixing:
  rms(total) = 0.40714E+00    rms(broyden)= 0.40693E+00
  rms(prec ) = 0.59243E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4204
  0.6446  0.1962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.22099125
  -Hartree energ DENC   =    -22761.56544510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.14422751
  PAW double counting   =     63388.44335101   -66232.34427227
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.77154800
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.30869603 eV

  energy without entropy =     -300.30869603  energy(sigma->0) =     -300.30869603


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




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


    POTLOK:  cpu time    0.0922: real time    0.0968
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.4463: real time   10.5107
 BZINTS: Fermi energy:  6.981489;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.530761
       DOS:  cpu time    0.0044: real time    0.0045
    CHARGE:  cpu time    0.5116: real time    0.5153
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   11.0700: real time   11.1427

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) : 0.6449081E-01  (-0.3504503E-01)
 number of electron     452.9999868 magnetization       0.0601568
 augmentation part      131.9734750 magnetization       0.0424320

 Broyden mixing:
  rms(total) = 0.13300E+00    rms(broyden)= 0.13273E+00
  rms(prec ) = 0.14731E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7423
  1.0295  1.0295  0.1678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.22099125
  -Hartree energ DENC   =    -22760.99803455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.11970629
  PAW double counting   =     63370.97469845   -66214.75656465
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.36900158
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.24420522 eV

  energy without entropy =     -300.24420522  energy(sigma->0) =     -300.24420522


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




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


    POTLOK:  cpu time    0.0975: real time    0.0983
    SETDIJ:  cpu time    0.0131: real time    0.0132
     EDDAV:  cpu time   10.2123: real time   10.2758
 BZINTS: Fermi energy:  6.964744;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527007
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5109: real time    0.5140
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   10.8408: real time   10.9083

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) : 0.2368527E-02  (-0.2910358E-02)
 number of electron     452.9999868 magnetization       0.0582482
 augmentation part      132.1709087 magnetization       0.0414128

 Broyden mixing:
  rms(total) = 0.86295E-01    rms(broyden)= 0.86281E-01
  rms(prec ) = 0.10181E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7847
  1.2268  1.2268  0.1680  0.5170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.22099125
  -Hartree energ DENC   =    -22756.38360989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.96582948
  PAW double counting   =     63295.70788703   -66138.53499922
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4364.78193491
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.24183669 eV

  energy without entropy =     -300.24183669  energy(sigma->0) =     -300.24183669


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




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


    POTLOK:  cpu time    0.0913: real time    0.0969
    SETDIJ:  cpu time    0.0128: real time    0.0129
     EDDAV:  cpu time   10.5514: real time   10.6197
 BZINTS: Fermi energy:  6.987181;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.529359
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5124: real time    0.5156
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   11.1752: real time   11.2525

 eigenvalue-minimisations  :  6624
 total energy-change (2. order) : 0.5915731E-03  (-0.1707083E-02)
 number of electron     452.9999868 magnetization       0.0539510
 augmentation part      131.9009803 magnetization       0.0378386

 Broyden mixing:
  rms(total) = 0.58287E-01    rms(broyden)= 0.58272E-01
  rms(prec ) = 0.67538E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9249
  2.1883  1.0962  0.8574  0.1679  0.3145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.22099125
  -Hartree energ DENC   =    -22763.42264134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.16242523
  PAW double counting   =     63274.22849429   -66118.29255536
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4356.70195875
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.24124512 eV

  energy without entropy =     -300.24124512  energy(sigma->0) =     -300.24124512


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




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


    POTLOK:  cpu time    0.0928: real time    0.0959
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    9.9759: real time   10.0427
 BZINTS: Fermi energy:  6.977518;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526835
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    0.5156: real time    0.5206
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   10.6051: real time   10.6801

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) : 0.2060528E-02  (-0.4703382E-03)
 number of electron     452.9999868 magnetization       0.0503029
 augmentation part      132.0013226 magnetization       0.0354655

 Broyden mixing:
  rms(total) = 0.16714E-01    rms(broyden)= 0.16705E-01
  rms(prec ) = 0.19200E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9532
  2.4245  0.9170  0.9170  0.9785  0.1679  0.3143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.22099125
  -Hartree energ DENC   =    -22760.69271529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.07743934
  PAW double counting   =     63227.52429725   -66071.08670949
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.84648721
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.23918459 eV

  energy without entropy =     -300.23918459  energy(sigma->0) =     -300.23918459


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




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


    POTLOK:  cpu time    0.0937: real time    0.0971
    SETDIJ:  cpu time    0.0136: real time    0.0137
     EDDAV:  cpu time   10.8930: real time   10.9702
 BZINTS: Fermi energy:  6.978080;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527851
       DOS:  cpu time    0.0045: real time    0.0046
    CHARGE:  cpu time    0.5130: real time    0.5161
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   11.5209: real time   11.6048

 eigenvalue-minimisations  :  6912
 total energy-change (2. order) :-0.8821037E-03  (-0.1083961E-03)
 number of electron     452.9999868 magnetization       0.0474299
 augmentation part      132.0076108 magnetization       0.0336603

 Broyden mixing:
  rms(total) = 0.10728E-01    rms(broyden)= 0.10726E-01
  rms(prec ) = 0.11890E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9844
  2.5058  1.0952  1.0952  0.9606  0.7505  0.1679  0.3155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.22099125
  -Hartree energ DENC   =    -22760.71070547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.08176828
  PAW double counting   =     63210.56381574   -66054.14885199
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.81108406
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.24006670 eV

  energy without entropy =     -300.24006670  energy(sigma->0) =     -300.24006670


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




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


    POTLOK:  cpu time    0.0920: real time    0.0956
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    9.9502: real time   10.0127
 BZINTS: Fermi energy:  6.978417;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527740
       DOS:  cpu time    0.0046: real time    0.0047
    CHARGE:  cpu time    0.5122: real time    0.5155
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   10.5750: real time   10.6445

 eigenvalue-minimisations  :  6192
 total energy-change (2. order) : 0.1209061E-03  (-0.1360953E-04)
 number of electron     452.9999868 magnetization       0.0428278
 augmentation part      132.0016783 magnetization       0.0298111

 Broyden mixing:
  rms(total) = 0.62293E-02    rms(broyden)= 0.62291E-02
  rms(prec ) = 0.67904E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1043
  2.5611  1.5678  1.5678  0.9789  0.8377  0.8377  0.1679  0.3156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.22099125
  -Hartree energ DENC   =    -22760.79042387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.08607666
  PAW double counting   =     63210.76305466   -66054.40168106
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.68196299
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.23994579 eV

  energy without entropy =     -300.23994579  energy(sigma->0) =     -300.23994579


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




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


    POTLOK:  cpu time    0.0946: real time    0.0977
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.1538: real time   10.2190
 BZINTS: Fermi energy:  6.978300;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527677
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5137: real time    0.5171
    MIXING:  cpu time    0.0030: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time   10.7827: real time   10.8545

 eigenvalue-minimisations  :  6336
 total energy-change (2. order) : 0.5889343E-04  (-0.3681961E-05)
 number of electron     452.9999868 magnetization       0.0402407
 augmentation part      132.0016735 magnetization       0.0285087

 Broyden mixing:
  rms(total) = 0.18715E-02    rms(broyden)= 0.18709E-02
  rms(prec ) = 0.23729E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1020
  2.5521  1.6552  1.6552  0.1679  0.3156  0.9306  0.9306  0.9671  0.7442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.22099125
  -Hartree energ DENC   =    -22760.74158465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.08468722
  PAW double counting   =     63213.70964635   -66057.35837416
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.71925246
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.23988690 eV

  energy without entropy =     -300.23988690  energy(sigma->0) =     -300.23988690


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




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


    POTLOK:  cpu time    0.0920: real time    0.0972
    SETDIJ:  cpu time    0.0129: real time    0.0129
     EDDAV:  cpu time    7.4341: real time    7.4824
 BZINTS: Fermi energy:  6.978250;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527564
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5125: real time    0.5157
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    8.0595: real time    8.1164

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.9370733E-04  (-0.9962797E-06)
 number of electron     452.9999868 magnetization       0.0390055
 augmentation part      132.0016526 magnetization       0.0279823

 Broyden mixing:
  rms(total) = 0.80059E-03    rms(broyden)= 0.79936E-03
  rms(prec ) = 0.83655E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0578
  2.5581  1.8418  0.1679  1.3317  1.0714  1.0714  0.8498  0.8498  0.3156  0.5202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.22099125
  -Hartree energ DENC   =    -22760.73882444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.08470545
  PAW double counting   =     63214.23757094   -66057.89201157
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.71622439
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.23979319 eV

  energy without entropy =     -300.23979319  energy(sigma->0) =     -300.23979319


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




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


    POTLOK:  cpu time    0.0929: real time    0.0955
    SETDIJ:  cpu time    0.0134: real time    0.0135
     EDDAV:  cpu time    7.0837: real time    7.1278
 BZINTS: Fermi energy:  6.978257;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527557
       DOS:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    7.1948: real time    7.2416

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.5261791E-05  (-0.2066705E-06)
 number of electron     452.9999868 magnetization       0.0390055
 augmentation part      132.0016526 magnetization       0.0279823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29673.22099125
  -Hartree energ DENC   =    -22760.74001376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.08478725
  PAW double counting   =     63214.25132923   -66057.90747550
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.71340596
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.23978793 eV

  energy without entropy =     -300.23978793  energy(sigma->0) =     -300.23978793


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




 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 -74.5038       2 -74.3717       3 -74.5038       4 -74.5038       5 -74.3717
       6 -74.3717       7 -74.3717       8 -66.5684       9 -66.5684      10 -66.5718
      11 -66.5718      12 -66.5684      13 -66.5684      14 -66.5684      15 -66.5684
      16 -66.5718      17 -66.5684      18 -66.5684      19 -66.5684      20 -66.5684
      21 -66.5684      22 -66.5718      23 -66.5684      24 -85.4178      25 -85.6178
      26 -85.5454      27 -85.6178      28 -85.4178      29 -85.6178      30 -85.4178
      31 -85.0431      32 -85.4178      33 -85.6178      34 -85.4178      35 -85.6178
      36 -85.5454      37 -85.0431      38 -85.4178      39 -85.6178      40 -85.5454
      41 -85.6178      42 -85.4178      43 -85.0431      44 -85.4178      45 -85.6178
      46 -85.4178      47 -85.6178      48 -85.4178      49 -85.4178      50 -85.5454
      51 -85.4178      52 -85.0431      53 -85.6178      54 -85.6178      55 -85.6178
 
 
 
 E-fermi :   6.9783     XC(G=0): -10.6715     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6202      1.00000
      2     -51.6171      1.00000
      3     -51.6171      1.00000
      4     -51.6171      1.00000
      5     -51.6166      1.00000
      6     -51.6166      1.00000
      7     -51.6138      1.00000
      8     -51.6138      1.00000
      9     -51.6138      1.00000
     10     -51.6135      1.00000
     11     -51.6135      1.00000
     12     -51.6135      1.00000
     13     -51.6102      1.00000
     14     -51.6102      1.00000
     15     -51.6097      1.00000
     16     -51.6097      1.00000
     17     -51.6097      1.00000
     18     -51.6094      1.00000
     19     -51.6094      1.00000
     20     -51.6094      1.00000
     21     -51.6090      1.00000
     22     -51.6082      1.00000
     23     -51.6082      1.00000
     24     -51.6082      1.00000
     25     -51.6019      1.00000
     26     -51.5983      1.00000
     27     -51.5983      1.00000
     28     -51.5983      1.00000
     29     -51.5920      1.00000
     30     -51.5920      1.00000
     31     -51.5918      1.00000
     32     -51.5918      1.00000
     33     -51.5918      1.00000
     34     -51.5907      1.00000
     35     -51.5907      1.00000
     36     -51.5907      1.00000
     37     -51.5590      1.00000
     38     -51.5589      1.00000
     39     -51.5589      1.00000
     40     -51.5589      1.00000
     41     -51.5585      1.00000
     42     -51.5585      1.00000
     43     -51.5577      1.00000
     44     -51.5577      1.00000
     45     -51.5577      1.00000
     46     -51.5574      1.00000
     47     -51.5574      1.00000
     48     -51.5574      1.00000
     49      -8.7701      1.00000
     50      -7.9047      1.00000
     51      -7.9047      1.00000
     52      -7.9047      1.00000
     53      -7.8435      1.00000
     54      -7.8259      1.00000
     55      -7.8259      1.00000
     56      -7.1782      1.00000
     57      -6.9396      1.00000
     58      -6.9396      1.00000
     59      -6.8369      1.00000
     60      -6.8369      1.00000
     61      -6.8369      1.00000
     62      -6.7774      1.00000
     63      -6.7774      1.00000
     64      -6.7774      1.00000
     65      -6.7244      1.00000
     66      -6.7244      1.00000
     67      -6.7244      1.00000
     68      -6.4255      1.00000
     69      -6.4255      1.00000
     70      -6.4255      1.00000
     71      -6.3359      1.00000
     72      -6.3359      1.00000
     73      -6.3359      1.00000
     74      -6.1785      1.00000
     75      -6.1785      1.00000
     76      -6.1785      1.00000
     77      -6.0130      1.00000
     78      -5.7779      1.00000
     79      -5.7779      1.00000
     80      -5.7779      1.00000
     81      -1.5920      1.00000
     82      -0.7825      1.00000
     83      -0.2554      1.00000
     84      -0.2554      1.00000
     85      -0.2554      1.00000
     86      -0.0046      1.00000
     87      -0.0046      1.00000
     88       0.1719      1.00000
     89       0.1719      1.00000
     90       0.1719      1.00000
     91       0.3313      1.00000
     92       0.5062      1.00000
     93       0.5062      1.00000
     94       0.5747      1.00000
     95       0.5747      1.00000
     96       0.5747      1.00000
     97       0.9926      1.00000
     98       0.9926      1.00000
     99       1.0929      1.00000
    100       1.0929      1.00000
    101       1.0929      1.00000
    102       1.1392      1.00000
    103       1.1392      1.00000
    104       1.1392      1.00000
    105       1.4908      1.00000
    106       1.7951      1.00000
    107       1.7951      1.00000
    108       1.7951      1.00000
    109       1.8560      1.00000
    110       1.9017      1.00000
    111       1.9017      1.00000
    112       1.9573      1.00000
    113       1.9573      1.00000
    114       1.9573      1.00000
    115       1.9650      1.00000
    116       1.9650      1.00000
    117       1.9650      1.00000
    118       1.9851      1.00000
    119       1.9851      1.00000
    120       2.0204      1.00000
    121       2.0755      1.00000
    122       2.0755      1.00000
    123       2.0755      1.00000
    124       2.0853      1.00000
    125       2.0853      1.00000
    126       2.0853      1.00000
    127       2.2870      1.00000
    128       2.2870      1.00000
    129       2.2870      1.00000
    130       2.3579      1.00000
    131       2.3579      1.00000
    132       2.5086      1.00000
    133       2.5086      1.00000
    134       2.5086      1.00000
    135       2.5326      1.00000
    136       2.5326      1.00000
    137       2.8891      1.00000
    138       2.9318      1.00000
    139       2.9318      1.00000
    140       2.9318      1.00000
    141       2.9529      1.00000
    142       2.9529      1.00000
    143       2.9529      1.00000
    144       3.0171      1.00000
    145       3.0171      1.00000
    146       3.0171      1.00000
    147       3.0443      1.00000
    148       3.0443      1.00000
    149       3.0443      1.00000
    150       3.0828      1.00000
    151       3.0828      1.00000
    152       3.2489      1.00000
    153       3.2489      1.00000
    154       3.2489      1.00000
    155       3.5320      1.00000
    156       3.5320      1.00000
    157       3.5320      1.00000
    158       3.6316      1.00000
    159       3.9279      1.00000
    160       3.9279      1.00000
    161       3.9279      1.00000
    162       4.1026      1.00000
    163       4.1026      1.00000
    164       4.1026      1.00000
    165       4.2350      1.00000
    166       4.2350      1.00000
    167       4.2350      1.00000
    168       4.4519      1.00000
    169       4.4519      1.00000
    170       4.4519      1.00000
    171       4.7401      1.00000
    172       4.7401      1.00000
    173       4.7401      1.00000
    174       4.7818      1.00000
    175       4.7854      1.00000
    176       4.7854      1.00000
    177       5.1138      1.00000
    178       5.1138      1.00000
    179       5.1524      1.00000
    180       5.1524      1.00000
    181       5.1524      1.00000
    182       5.3324      1.00000
    183       5.3324      1.00000
    184       5.3324      1.00000
    185       5.3626      1.00000
    186       5.6136      1.00000
    187       5.6136      1.00000
    188       5.6136      1.00000
    189       5.6335      1.00000
    190       5.6335      1.00000
    191       5.6335      1.00000
    192       5.6348      1.00000
    193       5.6348      1.00000
    194       5.6348      1.00000
    195       5.6670      1.00000
    196       5.6670      1.00000
    197       5.6670      1.00000
    198       5.6684      1.00000
    199       5.6684      1.00000
    200       5.6684      1.00000
    201       5.6916      1.00000
    202       5.6916      1.00000
    203       5.7017      1.00000
    204       5.7621      1.00000
    205       5.7621      1.00000
    206       5.7621      1.00000
    207       5.7802      1.00000
    208       5.7802      1.00000
    209       5.7802      1.00000
    210       5.8736      1.00000
    211       5.8736      1.00000
    212       5.8736      1.00000
    213       6.0264      1.00000
    214       6.0264      1.00000
    215       6.0289      1.00000
    216       6.1454      1.00000
    217       6.1454      1.00000
    218       6.1454      1.00000
    219       6.2976      1.00000
    220       6.2976      1.00000
    221       6.2976      1.00000
    222       6.3777      1.00000
    223       6.3777      1.00000
    224       6.3777      1.00000
    225       6.5475      1.15930
    226       6.5475      1.22214
    227       6.5475      1.22214
    228       6.6045      1.18462
    229       6.6045      0.88151
    230       6.6045      0.86453
    231       6.7092      0.52477
    232       6.7092      0.41113
    233       6.9091      0.03892
    234       6.9091      0.03049
    235       6.9091      0.02862
    236       6.9988      0.00000
    237       7.9839      0.00000
    238       7.9839      0.00000
    239       7.9839      0.00000
    240       7.9852      0.00000
    241       7.9852      0.00000
    242       7.9852      0.00000
    243       8.0739      0.00000
    244       8.0976      0.00000
    245       8.0976      0.00000
    246       8.0976      0.00000
    247       8.1432      0.00000
    248       8.1432      0.00000
    249       8.2348      0.00000
    250       8.2348      0.00000
    251       8.2348      0.00000
    252       8.4326      0.00000
    253       8.4326      0.00000
    254       8.4592      0.00000
    255       8.4592      0.00000
    256       8.4592      0.00000
    257       8.8966      0.00000
    258       9.0759      0.00000
    259       9.0759      0.00000
    260       9.0759      0.00000
    261       9.7690      0.00000
    262      10.8790      0.00000
    263      10.8790      0.00000
    264      10.9320      0.00000
    265      10.9320      0.00000
    266      10.9320      0.00000
    267      11.2593      0.00000
    268      11.2593      0.00000
    269      11.2897      0.00000
    270      11.2897      0.00000
    271      11.2897      0.00000
    272      11.3428      0.00000
    273      11.6526      0.00000
    274      11.6526      0.00000
    275      11.6526      0.00000
    276      11.9865      0.00000
    277      11.9865      0.00000
    278      11.9865      0.00000
    279      12.3654      0.00000
    280      12.4610      0.00000
    281      12.4610      0.00000
    282      12.4610      0.00000
    283      12.5032      0.00000
    284      12.6999      0.00000
    285      12.6999      0.00000
    286      12.6999      0.00000
    287      12.7751      0.00000
    288      12.7751      0.00000
    289      12.9957      0.00000
    290      12.9957      0.00000
    291      12.9957      0.00000
    292      13.0407      0.00000
    293      13.0407      0.00000
    294      13.0407      0.00000
    295      13.0556      0.00000
    296      13.0556      0.00000
    297      13.0955      0.00000
    298      13.0955      0.00000
    299      13.0955      0.00000
    300      13.3625      0.00000
    301      13.3625      0.00000
    302      13.3625      0.00000
    303      13.4044      0.00000
    304      13.4044      0.00000
    305      13.5955      0.00000
    306      13.7134      0.00000
    307      13.7134      0.00000
    308      13.7134      0.00000
    309      13.9387      0.00000
    310      13.9387      0.00000
    311      14.7413      0.00000
    312      14.7413      0.00000
    313      14.7413      0.00000
    314      14.8332      0.00000
    315      14.8332      0.00000
    316      14.8332      0.00000
    317      14.8357      0.00000
    318      14.9932      0.00000
    319      14.9932      0.00000
    320      14.9932      0.00000
    321      15.3532      0.00000
    322      15.3532      0.00000
    323      15.3532      0.00000
    324      15.3688      0.00000
    325      15.3688      0.00000
    326      15.3688      0.00000
    327      15.3805      0.00000
    328      15.3965      0.00000
    329      15.3965      0.00000
    330      15.5338      0.00000
    331      15.5338      0.00000
    332      15.5338      0.00000
    333      15.5388      0.00000
    334      15.6106      0.00000
    335      15.6106      0.00000
    336      15.6106      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6195      1.00000
      2     -51.6188      1.00000
      3     -51.6171      1.00000
      4     -51.6171      1.00000
      5     -51.6165      1.00000
      6     -51.6154      1.00000
      7     -51.6140      1.00000
      8     -51.6139      1.00000
      9     -51.6139      1.00000
     10     -51.6135      1.00000
     11     -51.6134      1.00000
     12     -51.6134      1.00000
     13     -51.6102      1.00000
     14     -51.6101      1.00000
     15     -51.6098      1.00000
     16     -51.6097      1.00000
     17     -51.6097      1.00000
     18     -51.6095      1.00000
     19     -51.6093      1.00000
     20     -51.6093      1.00000
     21     -51.6087      1.00000
     22     -51.6084      1.00000
     23     -51.6082      1.00000
     24     -51.6082      1.00000
     25     -51.6018      1.00000
     26     -51.5983      1.00000
     27     -51.5983      1.00000
     28     -51.5983      1.00000
     29     -51.5920      1.00000
     30     -51.5920      1.00000
     31     -51.5918      1.00000
     32     -51.5918      1.00000
     33     -51.5918      1.00000
     34     -51.5907      1.00000
     35     -51.5907      1.00000
     36     -51.5907      1.00000
     37     -51.5591      1.00000
     38     -51.5589      1.00000
     39     -51.5589      1.00000
     40     -51.5587      1.00000
     41     -51.5585      1.00000
     42     -51.5584      1.00000
     43     -51.5577      1.00000
     44     -51.5577      1.00000
     45     -51.5577      1.00000
     46     -51.5574      1.00000
     47     -51.5574      1.00000
     48     -51.5574      1.00000
     49      -8.5662      1.00000
     50      -8.4659      1.00000
     51      -7.8759      1.00000
     52      -7.8759      1.00000
     53      -7.8188      1.00000
     54      -7.7785      1.00000
     55      -7.3040      1.00000
     56      -7.3020      1.00000
     57      -7.1898      1.00000
     58      -7.0720      1.00000
     59      -7.0720      1.00000
     60      -6.9727      1.00000
     61      -6.7203      1.00000
     62      -6.7203      1.00000
     63      -6.6954      1.00000
     64      -6.6652      1.00000
     65      -6.5892      1.00000
     66      -6.5784      1.00000
     67      -6.5784      1.00000
     68      -6.4651      1.00000
     69      -6.4471      1.00000
     70      -6.3447      1.00000
     71      -6.3447      1.00000
     72      -6.3164      1.00000
     73      -6.3164      1.00000
     74      -6.2810      1.00000
     75      -6.2557      1.00000
     76      -6.2557      1.00000
     77      -5.9100      1.00000
     78      -5.8549      1.00000
     79      -5.7949      1.00000
     80      -5.7949      1.00000
     81      -1.0929      1.00000
     82      -0.9450      1.00000
     83      -0.5565      1.00000
     84      -0.3958      1.00000
     85       0.0037      1.00000
     86       0.1255      1.00000
     87       0.1255      1.00000
     88       0.1635      1.00000
     89       0.1937      1.00000
     90       0.1937      1.00000
     91       0.2780      1.00000
     92       0.2780      1.00000
     93       0.3228      1.00000
     94       0.3806      1.00000
     95       0.4090      1.00000
     96       0.5709      1.00000
     97       0.5709      1.00000
     98       0.9469      1.00000
     99       1.0966      1.00000
    100       1.1616      1.00000
    101       1.2569      1.00000
    102       1.3044      1.00000
    103       1.3618      1.00000
    104       1.3618      1.00000
    105       1.3726      1.00000
    106       1.5027      1.00000
    107       1.5233      1.00000
    108       1.5233      1.00000
    109       1.5314      1.00000
    110       1.5613      1.00000
    111       1.8089      1.00000
    112       1.8144      1.00000
    113       1.8153      1.00000
    114       1.8153      1.00000
    115       1.8338      1.00000
    116       1.8761      1.00000
    117       1.9052      1.00000
    118       1.9052      1.00000
    119       1.9281      1.00000
    120       2.1258      1.00000
    121       2.3181      1.00000
    122       2.3331      1.00000
    123       2.3368      1.00000
    124       2.3368      1.00000
    125       2.3588      1.00000
    126       2.3762      1.00000
    127       2.4432      1.00000
    128       2.4432      1.00000
    129       2.5714      1.00000
    130       2.6083      1.00000
    131       2.6083      1.00000
    132       2.6251      1.00000
    133       2.6408      1.00000
    134       2.6408      1.00000
    135       2.6544      1.00000
    136       2.6591      1.00000
    137       2.6591      1.00000
    138       2.6920      1.00000
    139       2.8280      1.00000
    140       2.8571      1.00000
    141       2.9560      1.00000
    142       2.9677      1.00000
    143       2.9961      1.00000
    144       2.9961      1.00000
    145       3.0822      1.00000
    146       3.0822      1.00000
    147       3.1174      1.00000
    148       3.1174      1.00000
    149       3.1647      1.00000
    150       3.1835      1.00000
    151       3.2544      1.00000
    152       3.2544      1.00000
    153       3.4537      1.00000
    154       3.4571      1.00000
    155       3.4571      1.00000
    156       3.4640      1.00000
    157       3.6186      1.00000
    158       3.7201      1.00000
    159       3.8860      1.00000
    160       3.8942      1.00000
    161       3.8942      1.00000
    162       4.0083      1.00000
    163       4.0083      1.00000
    164       4.0482      1.00000
    165       4.1392      1.00000
    166       4.1474      1.00000
    167       4.1787      1.00000
    168       4.1787      1.00000
    169       4.2809      1.00000
    170       4.2809      1.00000
    171       4.2959      1.00000
    172       4.3543      1.00000
    173       4.7833      1.00000
    174       4.7833      1.00000
    175       4.9100      1.00000
    176       4.9100      1.00000
    177       5.0921      1.00000
    178       5.1075      1.00000
    179       5.2745      1.00000
    180       5.3366      1.00000
    181       5.3510      1.00000
    182       5.3578      1.00000
    183       5.3946      1.00000
    184       5.4193      1.00000
    185       5.4277      1.00000
    186       5.4570      1.00000
    187       5.4570      1.00000
    188       5.5218      1.00000
    189       5.5352      1.00000
    190       5.5352      1.00000
    191       5.6032      1.00000
    192       5.6032      1.00000
    193       5.6171      1.00000
    194       5.6217      1.00000
    195       5.6399      1.00000
    196       5.6399      1.00000
    197       5.6560      1.00000
    198       5.6577      1.00000
    199       5.6577      1.00000
    200       5.6820      1.00000
    201       5.6855      1.00000
    202       5.6860      1.00000
    203       5.6860      1.00000
    204       5.6887      1.00000
    205       5.7467      1.00000
    206       5.7515      1.00000
    207       5.7515      1.00000
    208       5.7663      1.00000
    209       5.7999      1.00000
    210       5.7999      1.00000
    211       5.8476      1.00000
    212       5.9383      1.00000
    213       5.9802      1.00000
    214       5.9802      1.00000
    215       6.0023      1.00000
    216       6.0964      1.00000
    217       6.1297      1.00000
    218       6.1297      1.00000
    219       6.1741      1.00000
    220       6.1741      1.00000
    221       6.2633      1.00000
    222       6.2782      1.00000
    223       6.3848      1.00000
    224       6.3848      1.00000
    225       6.7164      1.07014
    226       6.7955      0.91090
    227       6.7955      0.91090
    228       6.9154      0.49404
    229       7.1496      0.04510
    230       7.1598      0.03979
    231       7.1598      0.02534
    232       7.2367      0.00725
    233       7.2566     -0.00075
    234       7.3161     -0.00127
    235       7.3323     -0.00138
    236       7.3323      0.00000
    237       7.4816      0.00000
    238       7.5165      0.00000
    239       7.5165      0.00000
    240       7.5766      0.00000
    241       7.6435      0.00000
    242       7.6435      0.00000
    243       7.6580      0.00000
    244       7.7363      0.00000
    245       7.9263      0.00000
    246       7.9263      0.00000
    247       7.9494      0.00000
    248       8.0300      0.00000
    249       8.0567      0.00000
    250       8.0567      0.00000
    251       8.1504      0.00000
    252       8.1938      0.00000
    253       8.2542      0.00000
    254       8.2542      0.00000
    255       8.3353      0.00000
    256       8.4260      0.00000
    257       9.5200      0.00000
    258       9.8340      0.00000
    259      10.0017      0.00000
    260      10.0723      0.00000
    261      10.1375      0.00000
    262      10.1375      0.00000
    263      10.4003      0.00000
    264      10.4003      0.00000
    265      10.4135      0.00000
    266      10.6317      0.00000
    267      11.1338      0.00000
    268      11.2385      0.00000
    269      11.2385      0.00000
    270      11.3025      0.00000
    271      11.4917      0.00000
    272      11.5808      0.00000
    273      11.5954      0.00000
    274      11.5954      0.00000
    275      11.8182      0.00000
    276      11.8385      0.00000
    277      11.9363      0.00000
    278      12.1364      0.00000
    279      12.1364      0.00000
    280      12.4577      0.00000
    281      12.4577      0.00000
    282      12.6860      0.00000
    283      12.7134      0.00000
    284      12.7134      0.00000
    285      12.7825      0.00000
    286      12.7844      0.00000
    287      12.8303      0.00000
    288      12.8303      0.00000
    289      12.9436      0.00000
    290      12.9436      0.00000
    291      12.9978      0.00000
    292      13.0199      0.00000
    293      13.1085      0.00000
    294      13.1085      0.00000
    295      13.1490      0.00000
    296      13.2081      0.00000
    297      13.2081      0.00000
    298      13.2687      0.00000
    299      13.2756      0.00000
    300      13.3053      0.00000
    301      13.3886      0.00000
    302      13.4414      0.00000
    303      13.6224      0.00000
    304      13.6249      0.00000
    305      13.6461      0.00000
    306      13.7850      0.00000
    307      13.7850      0.00000
    308      13.9038      0.00000
    309      13.9190      0.00000
    310      13.9403      0.00000
    311      13.9713      0.00000
    312      14.0837      0.00000
    313      14.2200      0.00000
    314      14.2200      0.00000
    315      14.2945      0.00000
    316      14.3053      0.00000
    317      14.4154      0.00000
    318      14.5016      0.00000
    319      14.5016      0.00000
    320      14.6914      0.00000
    321      14.6914      0.00000
    322      14.9596      0.00000
    323      14.9690      0.00000
    324      14.9820      0.00000
    325      14.9820      0.00000
    326      15.1786      0.00000
    327      15.1786      0.00000
    328      15.1969      0.00000
    329      15.2609      0.00000
    330      15.2950      0.00000
    331      15.3275      0.00000
    332      15.3275      0.00000
    333      15.4372      0.00000
    334      15.4507      0.00000
    335      15.4929      0.00000
    336      15.5023      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6188      1.00000
      2     -51.6188      1.00000
      3     -51.6187      1.00000
      4     -51.6171      1.00000
      5     -51.6151      1.00000
      6     -51.6151      1.00000
      7     -51.6147      1.00000
      8     -51.6140      1.00000
      9     -51.6139      1.00000
     10     -51.6139      1.00000
     11     -51.6134      1.00000
     12     -51.6132      1.00000
     13     -51.6101      1.00000
     14     -51.6101      1.00000
     15     -51.6100      1.00000
     16     -51.6099      1.00000
     17     -51.6096      1.00000
     18     -51.6096      1.00000
     19     -51.6091      1.00000
     20     -51.6090      1.00000
     21     -51.6087      1.00000
     22     -51.6087      1.00000
     23     -51.6083      1.00000
     24     -51.6081      1.00000
     25     -51.6018      1.00000
     26     -51.5983      1.00000
     27     -51.5983      1.00000
     28     -51.5983      1.00000
     29     -51.5920      1.00000
     30     -51.5920      1.00000
     31     -51.5918      1.00000
     32     -51.5918      1.00000
     33     -51.5918      1.00000
     34     -51.5907      1.00000
     35     -51.5907      1.00000
     36     -51.5907      1.00000
     37     -51.5592      1.00000
     38     -51.5589      1.00000
     39     -51.5587      1.00000
     40     -51.5587      1.00000
     41     -51.5586      1.00000
     42     -51.5585      1.00000
     43     -51.5577      1.00000
     44     -51.5577      1.00000
     45     -51.5577      1.00000
     46     -51.5574      1.00000
     47     -51.5574      1.00000
     48     -51.5574      1.00000
     49      -8.3819      1.00000
     50      -8.2975      1.00000
     51      -8.2975      1.00000
     52      -8.2207      1.00000
     53      -7.5120      1.00000
     54      -7.5120      1.00000
     55      -7.4936      1.00000
     56      -7.4908      1.00000
     57      -7.0966      1.00000
     58      -7.0966      1.00000
     59      -7.0726      1.00000
     60      -6.8696      1.00000
     61      -6.6296      1.00000
     62      -6.6296      1.00000
     63      -6.6133      1.00000
     64      -6.6081      1.00000
     65      -6.5973      1.00000
     66      -6.5872      1.00000
     67      -6.5389      1.00000
     68      -6.5389      1.00000
     69      -6.4398      1.00000
     70      -6.4398      1.00000
     71      -6.3510      1.00000
     72      -6.3471      1.00000
     73      -6.3446      1.00000
     74      -6.3138      1.00000
     75      -6.2537      1.00000
     76      -6.2537      1.00000
     77      -5.8970      1.00000
     78      -5.8508      1.00000
     79      -5.8508      1.00000
     80      -5.7905      1.00000
     81      -0.7355      1.00000
     82      -0.7323      1.00000
     83      -0.7323      1.00000
     84      -0.5322      1.00000
     85      -0.3070      1.00000
     86      -0.2773      1.00000
     87      -0.2773      1.00000
     88       0.3023      1.00000
     89       0.3167      1.00000
     90       0.3243      1.00000
     91       0.3243      1.00000
     92       0.4346      1.00000
     93       0.6406      1.00000
     94       0.6830      1.00000
     95       0.7280      1.00000
     96       0.7280      1.00000
     97       0.8655      1.00000
     98       0.9456      1.00000
     99       0.9456      1.00000
    100       0.9673      1.00000
    101       1.1296      1.00000
    102       1.1490      1.00000
    103       1.1490      1.00000
    104       1.1491      1.00000
    105       1.1982      1.00000
    106       1.1982      1.00000
    107       1.3196      1.00000
    108       1.3325      1.00000
    109       1.3325      1.00000
    110       1.3474      1.00000
    111       1.4440      1.00000
    112       1.6261      1.00000
    113       1.9628      1.00000
    114       1.9662      1.00000
    115       1.9662      1.00000
    116       2.0055      1.00000
    117       2.0321      1.00000
    118       2.0392      1.00000
    119       2.0392      1.00000
    120       2.1715      1.00000
    121       2.3002      1.00000
    122       2.3100      1.00000
    123       2.3100      1.00000
    124       2.4733      1.00000
    125       2.5454      1.00000
    126       2.5540      1.00000
    127       2.5795      1.00000
    128       2.5795      1.00000
    129       2.6038      1.00000
    130       2.6876      1.00000
    131       2.6876      1.00000
    132       2.7131      1.00000
    133       2.7325      1.00000
    134       2.7325      1.00000
    135       2.7370      1.00000
    136       2.7400      1.00000
    137       2.7592      1.00000
    138       2.7663      1.00000
    139       2.7909      1.00000
    140       2.7909      1.00000
    141       2.8006      1.00000
    142       2.8817      1.00000
    143       2.9028      1.00000
    144       2.9028      1.00000
    145       2.9465      1.00000
    146       2.9465      1.00000
    147       3.0414      1.00000
    148       3.0613      1.00000
    149       3.0968      1.00000
    150       3.1293      1.00000
    151       3.2239      1.00000
    152       3.2239      1.00000
    153       3.3293      1.00000
    154       3.4652      1.00000
    155       3.4652      1.00000
    156       3.6611      1.00000
    157       3.7419      1.00000
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    159       3.8881      1.00000
    160       3.9265      1.00000
    161       3.9453      1.00000
    162       4.0270      1.00000
    163       4.0270      1.00000
    164       4.0897      1.00000
    165       4.1711      1.00000
    166       4.1841      1.00000
    167       4.1841      1.00000
    168       4.2553      1.00000
    169       4.2700      1.00000
    170       4.3114      1.00000
    171       4.3793      1.00000
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    173       4.8800      1.00000
    174       4.8994      1.00000
    175       4.9115      1.00000
    176       4.9115      1.00000
    177       5.2092      1.00000
    178       5.2203      1.00000
    179       5.2511      1.00000
    180       5.2511      1.00000
    181       5.2655      1.00000
    182       5.3192      1.00000
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    184       5.4135      1.00000
    185       5.4168      1.00000
    186       5.4672      1.00000
    187       5.4887      1.00000
    188       5.4887      1.00000
    189       5.5873      1.00000
    190       5.5911      1.00000
    191       5.5981      1.00000
    192       5.5981      1.00000
    193       5.6000      1.00000
    194       5.6200      1.00000
    195       5.6200      1.00000
    196       5.6445      1.00000
    197       5.6595      1.00000
    198       5.6645      1.00000
    199       5.6688      1.00000
    200       5.6688      1.00000
    201       5.6846      1.00000
    202       5.6851      1.00000
    203       5.6851      1.00000
    204       5.7014      1.00000
    205       5.7056      1.00000
    206       5.7222      1.00000
    207       5.7231      1.00000
    208       5.7231      1.00000
    209       5.7534      1.00000
    210       5.8799      1.00000
    211       5.9200      1.00000
    212       5.9200      1.00000
    213       5.9410      1.00000
    214       5.9572      1.00000
    215       5.9572      1.00000
    216       5.9582      1.00000
    217       6.0021      1.00000
    218       6.0021      1.00000
    219       6.0271      1.00000
    220       6.0447      1.00000
    221       6.2221      1.00000
    222       6.2221      1.00000
    223       6.2338      1.00000
    224       6.4154      1.00000
    225       7.1112      0.34104
    226       7.1712      0.12396
    227       7.1712      0.12396
    228       7.2222     -0.03708
    229       7.2239      0.00383
    230       7.2239      0.00480
    231       7.3746     -0.02928
    232       7.3906     -0.01780
    233       7.4356     -0.00480
    234       7.4682     -0.00351
    235       7.4682     -0.00309
    236       7.4924      0.00000
    237       7.5856      0.00000
    238       7.5876      0.00000
    239       7.5965      0.00000
    240       7.5965      0.00000
    241       7.6784      0.00000
    242       7.6812      0.00000
    243       7.7003      0.00000
    244       7.7003      0.00000
    245       7.7136      0.00000
    246       7.7259      0.00000
    247       7.7295      0.00000
    248       7.7295      0.00000
    249       7.8094      0.00000
    250       7.8789      0.00000
    251       7.8789      0.00000
    252       8.0176      0.00000
    253       8.0509      0.00000
    254       8.0735      0.00000
    255       8.2761      0.00000
    256       8.2761      0.00000
    257      10.0175      0.00000
    258      10.0175      0.00000
    259      10.1096      0.00000
    260      10.1276      0.00000
    261      10.2511      0.00000
    262      10.2511      0.00000
    263      10.4219      0.00000
    264      10.4594      0.00000
    265      10.5984      0.00000
    266      10.6512      0.00000
    267      10.7183      0.00000
    268      10.7183      0.00000
    269      10.8846      0.00000
    270      10.9670      0.00000
    271      11.0902      0.00000
    272      11.0902      0.00000
    273      11.2677      0.00000
    274      11.2677      0.00000
    275      11.4747      0.00000
    276      11.8653      0.00000
    277      11.8926      0.00000
    278      12.1278      0.00000
    279      12.1278      0.00000
    280      12.3076      0.00000
    281      12.3076      0.00000
    282      12.3183      0.00000
    283      12.5541      0.00000
    284      12.6009      0.00000
    285      12.7997      0.00000
    286      12.8343      0.00000
    287      12.8343      0.00000
    288      12.8790      0.00000
    289      12.8946      0.00000
    290      12.8946      0.00000
    291      12.9876      0.00000
    292      13.0209      0.00000
    293      13.1420      0.00000
    294      13.2080      0.00000
    295      13.3106      0.00000
    296      13.3220      0.00000
    297      13.3220      0.00000
    298      13.3920      0.00000
    299      13.3942      0.00000
    300      13.3942      0.00000
    301      13.4592      0.00000
    302      13.4592      0.00000
    303      13.4987      0.00000
    304      13.5281      0.00000
    305      13.7008      0.00000
    306      13.7008      0.00000
    307      13.7841      0.00000
    308      13.8046      0.00000
    309      13.8237      0.00000
    310      13.8237      0.00000
    311      13.9844      0.00000
    312      14.0919      0.00000
    313      14.3356      0.00000
    314      14.3356      0.00000
    315      14.3963      0.00000
    316      14.5987      0.00000
    317      14.5987      0.00000
    318      14.6821      0.00000
    319      14.8846      0.00000
    320      14.9414      0.00000
    321      15.0317      0.00000
    322      15.0317      0.00000
    323      15.1268      0.00000
    324      15.1321      0.00000
    325      15.1321      0.00000
    326      15.1857      0.00000
    327      15.2759      0.00000
    328      15.2759      0.00000
    329      15.4109      0.00000
    330      15.4334      0.00000
    331      15.5232      0.00000
    332      15.5289      0.00000
    333      15.5933      0.00000
    334      15.5933      0.00000
    335      15.6811      0.00000
    336      15.8104      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6188      1.00000
      2     -51.6188      1.00000
      3     -51.6188      1.00000
      4     -51.6168      1.00000
      5     -51.6147      1.00000
      6     -51.6147      1.00000
      7     -51.6147      1.00000
      8     -51.6141      1.00000
      9     -51.6141      1.00000
     10     -51.6141      1.00000
     11     -51.6133      1.00000
     12     -51.6133      1.00000
     13     -51.6101      1.00000
     14     -51.6101      1.00000
     15     -51.6101      1.00000
     16     -51.6098      1.00000
     17     -51.6098      1.00000
     18     -51.6098      1.00000
     19     -51.6090      1.00000
     20     -51.6090      1.00000
     21     -51.6086      1.00000
     22     -51.6086      1.00000
     23     -51.6086      1.00000
     24     -51.6079      1.00000
     25     -51.6018      1.00000
     26     -51.5983      1.00000
     27     -51.5983      1.00000
     28     -51.5983      1.00000
     29     -51.5920      1.00000
     30     -51.5920      1.00000
     31     -51.5918      1.00000
     32     -51.5918      1.00000
     33     -51.5918      1.00000
     34     -51.5907      1.00000
     35     -51.5907      1.00000
     36     -51.5907      1.00000
     37     -51.5592      1.00000
     38     -51.5587      1.00000
     39     -51.5587      1.00000
     40     -51.5587      1.00000
     41     -51.5586      1.00000
     42     -51.5586      1.00000
     43     -51.5577      1.00000
     44     -51.5577      1.00000
     45     -51.5577      1.00000
     46     -51.5574      1.00000
     47     -51.5574      1.00000
     48     -51.5574      1.00000
     49      -8.2944      1.00000
     50      -8.2198      1.00000
     51      -8.2198      1.00000
     52      -8.2198      1.00000
     53      -7.7690      1.00000
     54      -7.7690      1.00000
     55      -7.7690      1.00000
     56      -7.5431      1.00000
     57      -6.8069      1.00000
     58      -6.8069      1.00000
     59      -6.8069      1.00000
     60      -6.7339      1.00000
     61      -6.6007      1.00000
     62      -6.6007      1.00000
     63      -6.5984      1.00000
     64      -6.5984      1.00000
     65      -6.5984      1.00000
     66      -6.5643      1.00000
     67      -6.5643      1.00000
     68      -6.5643      1.00000
     69      -6.4359      1.00000
     70      -6.4359      1.00000
     71      -6.4359      1.00000
     72      -6.3647      1.00000
     73      -6.3647      1.00000
     74      -6.3578      1.00000
     75      -6.3578      1.00000
     76      -6.3578      1.00000
     77      -5.8671      1.00000
     78      -5.8671      1.00000
     79      -5.8671      1.00000
     80      -5.8577      1.00000
     81      -0.6393      1.00000
     82      -0.6393      1.00000
     83      -0.6393      1.00000
     84      -0.5772      1.00000
     85      -0.3834      1.00000
     86      -0.3834      1.00000
     87      -0.3834      1.00000
     88       0.4273      1.00000
     89       0.4703      1.00000
     90       0.4703      1.00000
     91       0.4703      1.00000
     92       0.4876      1.00000
     93       0.4876      1.00000
     94       0.4876      1.00000
     95       0.5636      1.00000
     96       0.5636      1.00000
     97       0.9409      1.00000
     98       0.9409      1.00000
     99       0.9782      1.00000
    100       0.9782      1.00000
    101       0.9782      1.00000
    102       1.0586      1.00000
    103       1.0586      1.00000
    104       1.0586      1.00000
    105       1.2229      1.00000
    106       1.2229      1.00000
    107       1.2229      1.00000
    108       1.3720      1.00000
    109       1.7257      1.00000
    110       1.7257      1.00000
    111       1.7257      1.00000
    112       1.8475      1.00000
    113       1.9002      1.00000
    114       1.9002      1.00000
    115       1.9002      1.00000
    116       1.9851      1.00000
    117       1.9851      1.00000
    118       2.0302      1.00000
    119       2.0302      1.00000
    120       2.0302      1.00000
    121       2.3449      1.00000
    122       2.3449      1.00000
    123       2.3449      1.00000
    124       2.4562      1.00000
    125       2.4562      1.00000
    126       2.4562      1.00000
    127       2.5449      1.00000
    128       2.5822      1.00000
    129       2.5822      1.00000
    130       2.5865      1.00000
    131       2.5865      1.00000
    132       2.5865      1.00000
    133       2.5867      1.00000
    134       2.5867      1.00000
    135       2.5867      1.00000
    136       2.6283      1.00000
    137       2.6283      1.00000
    138       2.6401      1.00000
    139       2.6401      1.00000
    140       2.6401      1.00000
    141       2.8106      1.00000
    142       2.9013      1.00000
    143       2.9013      1.00000
    144       2.9013      1.00000
    145       2.9907      1.00000
    146       2.9907      1.00000
    147       2.9907      1.00000
    148       3.0506      1.00000
    149       3.0506      1.00000
    150       3.0506      1.00000
    151       3.0782      1.00000
    152       3.0782      1.00000
    153       3.4092      1.00000
    154       3.4092      1.00000
    155       3.4092      1.00000
    156       3.5386      1.00000
    157       3.7996      1.00000
    158       3.7996      1.00000
    159       3.7996      1.00000
    160       3.8005      1.00000
    161       3.8005      1.00000
    162       4.0923      1.00000
    163       4.0923      1.00000
    164       4.0923      1.00000
    165       4.4904      1.00000
    166       4.6019      1.00000
    167       4.6019      1.00000
    168       4.6019      1.00000
    169       4.8407      1.00000
    170       4.8407      1.00000
    171       4.8407      1.00000
    172       4.9474      1.00000
    173       4.9474      1.00000
    174       4.9817      1.00000
    175       4.9817      1.00000
    176       4.9817      1.00000
    177       5.1646      1.00000
    178       5.1646      1.00000
    179       5.2097      1.00000
    180       5.2097      1.00000
    181       5.2097      1.00000
    182       5.2230      1.00000
    183       5.2230      1.00000
    184       5.2230      1.00000
    185       5.3451      1.00000
    186       5.3451      1.00000
    187       5.3451      1.00000
    188       5.3653      1.00000
    189       5.5297      1.00000
    190       5.5297      1.00000
    191       5.5297      1.00000
    192       5.5996      1.00000
    193       5.6041      1.00000
    194       5.6041      1.00000
    195       5.6041      1.00000
    196       5.6380      1.00000
    197       5.6380      1.00000
    198       5.6430      1.00000
    199       5.6430      1.00000
    200       5.6430      1.00000
    201       5.6571      1.00000
    202       5.6579      1.00000
    203       5.6579      1.00000
    204       5.6579      1.00000
    205       5.7666      1.00000
    206       5.7666      1.00000
    207       5.7721      1.00000
    208       5.7721      1.00000
    209       5.7721      1.00000
    210       5.9079      1.00000
    211       5.9079      1.00000
    212       5.9079      1.00000
    213       5.9473      1.00000
    214       5.9473      1.00000
    215       5.9473      1.00000
    216       5.9586      1.00000
    217       5.9586      1.00000
    218       5.9586      1.00000
    219       6.0440      1.00000
    220       6.0440      1.00000
    221       6.0440      1.00000
    222       6.0487      1.00000
    223       6.0487      1.00000
    224       6.0893      1.00000
    225       7.0877      0.30384
    226       7.0877      0.23062
    227       7.0877      0.23062
    228       7.3197     -0.07695
    229       7.3197     -0.02862
    230       7.3197     -0.02723
    231       7.3659     -0.02685
    232       7.4525     -0.02830
    233       7.4525     -0.00525
    234       7.4525     -0.00368
    235       7.4771     -0.00370
    236       7.4771      0.00000
    237       7.5582      0.00000
    238       7.5582      0.00000
    239       7.5619      0.00000
    240       7.5619      0.00000
    241       7.5619      0.00000
    242       7.7618      0.00000
    243       7.7618      0.00000
    244       7.7618      0.00000
    245       7.8319      0.00000
    246       7.9366      0.00000
    247       7.9366      0.00000
    248       7.9366      0.00000
    249       8.1075      0.00000
    250       8.1075      0.00000
    251       8.1410      0.00000
    252       8.1410      0.00000
    253       8.1410      0.00000
    254       8.3706      0.00000
    255       8.3706      0.00000
    256       8.3706      0.00000
    257       9.4929      0.00000
    258       9.4929      0.00000
    259       9.4929      0.00000
    260       9.6662      0.00000
    261      10.2135      0.00000
    262      10.2135      0.00000
    263      10.2135      0.00000
    264      10.2712      0.00000
    265      10.2712      0.00000
    266      10.2712      0.00000
    267      10.3075      0.00000
    268      10.3075      0.00000
    269      10.9160      0.00000
    270      10.9160      0.00000
    271      10.9160      0.00000
    272      11.0191      0.00000
    273      11.5646      0.00000
    274      11.5646      0.00000
    275      11.5646      0.00000
    276      11.7138      0.00000
    277      11.7138      0.00000
    278      11.7138      0.00000
    279      11.8776      0.00000
    280      11.8776      0.00000
    281      11.9114      0.00000
    282      11.9739      0.00000
    283      11.9739      0.00000
    284      11.9739      0.00000
    285      12.3606      0.00000
    286      12.3606      0.00000
    287      12.3606      0.00000
    288      12.4263      0.00000
    289      12.8183      0.00000
    290      12.8183      0.00000
    291      12.8183      0.00000
    292      13.4055      0.00000
    293      13.5450      0.00000
    294      13.5450      0.00000
    295      13.5450      0.00000
    296      13.5626      0.00000
    297      13.5626      0.00000
    298      13.5626      0.00000
    299      13.6385      0.00000
    300      13.6385      0.00000
    301      13.6385      0.00000
    302      13.9290      0.00000
    303      13.9290      0.00000
    304      14.0158      0.00000
    305      14.0158      0.00000
    306      14.0417      0.00000
    307      14.0417      0.00000
    308      14.0417      0.00000
    309      14.6516      0.00000
    310      14.6516      0.00000
    311      14.6516      0.00000
    312      14.7677      0.00000
    313      14.7677      0.00000
    314      14.7677      0.00000
    315      14.7762      0.00000
    316      14.7762      0.00000
    317      14.7762      0.00000
    318      14.8365      0.00000
    319      14.9811      0.00000
    320      14.9855      0.00000
    321      14.9855      0.00000
    322      15.0711      0.00000
    323      15.0711      0.00000
    324      15.0711      0.00000
    325      15.4133      0.00000
    326      15.4133      0.00000
    327      15.4133      0.00000
    328      15.6532      0.00000
    329      15.6532      0.00000
    330      15.6532      0.00000
    331      15.6582      0.00000
    332      15.6582      0.00000
    333      15.7859      0.00000
    334      15.9046      0.00000
    335      15.9046      0.00000
    336      15.9047      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6189      1.00000
      2     -51.6159      1.00000
      3     -51.6159      1.00000
      4     -51.6159      1.00000
      5     -51.6153      1.00000
      6     -51.6153      1.00000
      7     -51.6124      1.00000
      8     -51.6124      1.00000
      9     -51.6124      1.00000
     10     -51.6122      1.00000
     11     -51.6122      1.00000
     12     -51.6122      1.00000
     13     -51.6084      1.00000
     14     -51.6084      1.00000
     15     -51.6078      1.00000
     16     -51.6078      1.00000
     17     -51.6078      1.00000
     18     -51.6076      1.00000
     19     -51.6076      1.00000
     20     -51.6076      1.00000
     21     -51.6071      1.00000
     22     -51.6063      1.00000
     23     -51.6063      1.00000
     24     -51.6063      1.00000
     25     -51.5976      1.00000
     26     -51.5941      1.00000
     27     -51.5941      1.00000
     28     -51.5941      1.00000
     29     -51.5874      1.00000
     30     -51.5874      1.00000
     31     -51.5871      1.00000
     32     -51.5871      1.00000
     33     -51.5871      1.00000
     34     -51.5861      1.00000
     35     -51.5861      1.00000
     36     -51.5861      1.00000
     37     -51.5574      1.00000
     38     -51.5573      1.00000
     39     -51.5573      1.00000
     40     -51.5573      1.00000
     41     -51.5569      1.00000
     42     -51.5569      1.00000
     43     -51.5561      1.00000
     44     -51.5561      1.00000
     45     -51.5561      1.00000
     46     -51.5558      1.00000
     47     -51.5558      1.00000
     48     -51.5558      1.00000
     49      -8.7699      1.00000
     50      -7.9046      1.00000
     51      -7.9046      1.00000
     52      -7.9046      1.00000
     53      -7.8434      1.00000
     54      -7.8258      1.00000
     55      -7.8258      1.00000
     56      -7.1781      1.00000
     57      -6.9394      1.00000
     58      -6.9394      1.00000
     59      -6.8367      1.00000
     60      -6.8367      1.00000
     61      -6.8367      1.00000
     62      -6.7773      1.00000
     63      -6.7773      1.00000
     64      -6.7773      1.00000
     65      -6.7243      1.00000
     66      -6.7243      1.00000
     67      -6.7243      1.00000
     68      -6.4254      1.00000
     69      -6.4254      1.00000
     70      -6.4254      1.00000
     71      -6.3358      1.00000
     72      -6.3358      1.00000
     73      -6.3358      1.00000
     74      -6.1784      1.00000
     75      -6.1784      1.00000
     76      -6.1784      1.00000
     77      -6.0131      1.00000
     78      -5.7780      1.00000
     79      -5.7780      1.00000
     80      -5.7780      1.00000
     81      -1.5916      1.00000
     82      -0.7822      1.00000
     83      -0.2551      1.00000
     84      -0.2551      1.00000
     85      -0.2551      1.00000
     86      -0.0040      1.00000
     87      -0.0040      1.00000
     88       0.1723      1.00000
     89       0.1723      1.00000
     90       0.1723      1.00000
     91       0.3317      1.00000
     92       0.5064      1.00000
     93       0.5064      1.00000
     94       0.5750      1.00000
     95       0.5750      1.00000
     96       0.5750      1.00000
     97       0.9927      1.00000
     98       0.9927      1.00000
     99       1.0932      1.00000
    100       1.0932      1.00000
    101       1.0932      1.00000
    102       1.1394      1.00000
    103       1.1394      1.00000
    104       1.1394      1.00000
    105       1.4910      1.00000
    106       1.7955      1.00000
    107       1.7955      1.00000
    108       1.7955      1.00000
    109       1.8562      1.00000
    110       1.9021      1.00000
    111       1.9021      1.00000
    112       1.9580      1.00000
    113       1.9580      1.00000
    114       1.9580      1.00000
    115       1.9656      1.00000
    116       1.9656      1.00000
    117       1.9656      1.00000
    118       1.9858      1.00000
    119       1.9858      1.00000
    120       2.0207      1.00000
    121       2.0759      1.00000
    122       2.0759      1.00000
    123       2.0759      1.00000
    124       2.0857      1.00000
    125       2.0857      1.00000
    126       2.0857      1.00000
    127       2.2874      1.00000
    128       2.2874      1.00000
    129       2.2874      1.00000
    130       2.3589      1.00000
    131       2.3589      1.00000
    132       2.5090      1.00000
    133       2.5090      1.00000
    134       2.5090      1.00000
    135       2.5333      1.00000
    136       2.5333      1.00000
    137       2.8904      1.00000
    138       2.9323      1.00000
    139       2.9323      1.00000
    140       2.9323      1.00000
    141       2.9548      1.00000
    142       2.9548      1.00000
    143       2.9548      1.00000
    144       3.0181      1.00000
    145       3.0181      1.00000
    146       3.0181      1.00000
    147       3.0454      1.00000
    148       3.0454      1.00000
    149       3.0454      1.00000
    150       3.0838      1.00000
    151       3.0838      1.00000
    152       3.2498      1.00000
    153       3.2498      1.00000
    154       3.2498      1.00000
    155       3.5326      1.00000
    156       3.5326      1.00000
    157       3.5326      1.00000
    158       3.6318      1.00000
    159       3.9284      1.00000
    160       3.9284      1.00000
    161       3.9284      1.00000
    162       4.1030      1.00000
    163       4.1030      1.00000
    164       4.1030      1.00000
    165       4.2351      1.00000
    166       4.2351      1.00000
    167       4.2351      1.00000
    168       4.4522      1.00000
    169       4.4522      1.00000
    170       4.4522      1.00000
    171       4.7404      1.00000
    172       4.7404      1.00000
    173       4.7404      1.00000
    174       4.7832      1.00000
    175       4.7870      1.00000
    176       4.7870      1.00000
    177       5.1149      1.00000
    178       5.1149      1.00000
    179       5.1542      1.00000
    180       5.1542      1.00000
    181       5.1542      1.00000
    182       5.3334      1.00000
    183       5.3334      1.00000
    184       5.3334      1.00000
    185       5.3634      1.00000
    186       5.6152      1.00000
    187       5.6152      1.00000
    188       5.6152      1.00000
    189       5.6349      1.00000
    190       5.6349      1.00000
    191       5.6349      1.00000
    192       5.6361      1.00000
    193       5.6361      1.00000
    194       5.6361      1.00000
    195       5.6681      1.00000
    196       5.6681      1.00000
    197       5.6681      1.00000
    198       5.6689      1.00000
    199       5.6689      1.00000
    200       5.6689      1.00000
    201       5.6931      1.00000
    202       5.6931      1.00000
    203       5.7026      1.00000
    204       5.7630      1.00000
    205       5.7630      1.00000
    206       5.7630      1.00000
    207       5.7813      1.00000
    208       5.7813      1.00000
    209       5.7813      1.00000
    210       5.8750      1.00000
    211       5.8750      1.00000
    212       5.8750      1.00000
    213       6.0273      1.00000
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    215       6.0302      1.00000
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    224       6.3786      1.00000
    225       6.5501      1.16111
    226       6.5501      1.22268
    227       6.5501      1.22268
    228       6.6071      1.18127
    229       6.6071      0.86905
    230       6.6071      0.85350
    231       6.7120      0.51503
    232       6.7120      0.40324
    233       6.9102      0.03715
    234       6.9102      0.02926
    235       6.9102      0.02739
    236       6.9998      0.00000
    237       7.9869      0.00000
    238       7.9869      0.00000
    239       7.9869      0.00000
    240       7.9870      0.00000
    241       7.9870      0.00000
    242       7.9870      0.00000
    243       8.0753      0.00000
    244       8.0995      0.00000
    245       8.0995      0.00000
    246       8.0995      0.00000
    247       8.1454      0.00000
    248       8.1454      0.00000
    249       8.2357      0.00000
    250       8.2357      0.00000
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    252       8.4335      0.00000
    253       8.4335      0.00000
    254       8.4604      0.00000
    255       8.4604      0.00000
    256       8.4604      0.00000
    257       8.8971      0.00000
    258       9.0770      0.00000
    259       9.0770      0.00000
    260       9.0770      0.00000
    261       9.7698      0.00000
    262      10.8796      0.00000
    263      10.8796      0.00000
    264      10.9325      0.00000
    265      10.9325      0.00000
    266      10.9325      0.00000
    267      11.2605      0.00000
    268      11.2605      0.00000
    269      11.2905      0.00000
    270      11.2905      0.00000
    271      11.2905      0.00000
    272      11.3435      0.00000
    273      11.6535      0.00000
    274      11.6535      0.00000
    275      11.6535      0.00000
    276      11.9880      0.00000
    277      11.9880      0.00000
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    279      12.3661      0.00000
    280      12.4615      0.00000
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    283      12.5038      0.00000
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    286      12.7004      0.00000
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    294      13.0410      0.00000
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    296      13.0562      0.00000
    297      13.0960      0.00000
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    300      13.3633      0.00000
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    305      13.5960      0.00000
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    315      14.8336      0.00000
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    321      15.3535      0.00000
    322      15.3535      0.00000
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    324      15.3690      0.00000
    325      15.3690      0.00000
    326      15.3690      0.00000
    327      15.3807      0.00000
    328      15.3968      0.00000
    329      15.3968      0.00000
    330      15.5342      0.00000
    331      15.5342      0.00000
    332      15.5342      0.00000
    333      15.5389      0.00000
    334      15.6109      0.00000
    335      15.6109      0.00000
    336      15.6109      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6183      1.00000
      2     -51.6175      1.00000
      3     -51.6158      1.00000
      4     -51.6158      1.00000
      5     -51.6153      1.00000
      6     -51.6141      1.00000
      7     -51.6127      1.00000
      8     -51.6126      1.00000
      9     -51.6126      1.00000
     10     -51.6123      1.00000
     11     -51.6121      1.00000
     12     -51.6121      1.00000
     13     -51.6084      1.00000
     14     -51.6083      1.00000
     15     -51.6079      1.00000
     16     -51.6078      1.00000
     17     -51.6078      1.00000
     18     -51.6077      1.00000
     19     -51.6075      1.00000
     20     -51.6075      1.00000
     21     -51.6068      1.00000
     22     -51.6065      1.00000
     23     -51.6064      1.00000
     24     -51.6064      1.00000
     25     -51.5976      1.00000
     26     -51.5941      1.00000
     27     -51.5941      1.00000
     28     -51.5941      1.00000
     29     -51.5873      1.00000
     30     -51.5873      1.00000
     31     -51.5871      1.00000
     32     -51.5871      1.00000
     33     -51.5871      1.00000
     34     -51.5861      1.00000
     35     -51.5861      1.00000
     36     -51.5861      1.00000
     37     -51.5575      1.00000
     38     -51.5573      1.00000
     39     -51.5573      1.00000
     40     -51.5571      1.00000
     41     -51.5570      1.00000
     42     -51.5569      1.00000
     43     -51.5561      1.00000
     44     -51.5561      1.00000
     45     -51.5561      1.00000
     46     -51.5558      1.00000
     47     -51.5558      1.00000
     48     -51.5558      1.00000
     49      -8.5661      1.00000
     50      -8.4658      1.00000
     51      -7.8758      1.00000
     52      -7.8758      1.00000
     53      -7.8187      1.00000
     54      -7.7785      1.00000
     55      -7.3040      1.00000
     56      -7.3019      1.00000
     57      -7.1896      1.00000
     58      -7.0718      1.00000
     59      -7.0718      1.00000
     60      -6.9726      1.00000
     61      -6.7202      1.00000
     62      -6.7202      1.00000
     63      -6.6952      1.00000
     64      -6.6650      1.00000
     65      -6.5891      1.00000
     66      -6.5783      1.00000
     67      -6.5783      1.00000
     68      -6.4650      1.00000
     69      -6.4470      1.00000
     70      -6.3446      1.00000
     71      -6.3446      1.00000
     72      -6.3163      1.00000
     73      -6.3163      1.00000
     74      -6.2809      1.00000
     75      -6.2556      1.00000
     76      -6.2556      1.00000
     77      -5.9101      1.00000
     78      -5.8550      1.00000
     79      -5.7950      1.00000
     80      -5.7950      1.00000
     81      -1.0925      1.00000
     82      -0.9447      1.00000
     83      -0.5562      1.00000
     84      -0.3954      1.00000
     85       0.0042      1.00000
     86       0.1259      1.00000
     87       0.1259      1.00000
     88       0.1638      1.00000
     89       0.1940      1.00000
     90       0.1940      1.00000
     91       0.2783      1.00000
     92       0.2783      1.00000
     93       0.3231      1.00000
     94       0.3808      1.00000
     95       0.4093      1.00000
     96       0.5712      1.00000
     97       0.5712      1.00000
     98       0.9471      1.00000
     99       1.0970      1.00000
    100       1.1617      1.00000
    101       1.2571      1.00000
    102       1.3047      1.00000
    103       1.3623      1.00000
    104       1.3623      1.00000
    105       1.3729      1.00000
    106       1.5030      1.00000
    107       1.5235      1.00000
    108       1.5235      1.00000
    109       1.5318      1.00000
    110       1.5616      1.00000
    111       1.8092      1.00000
    112       1.8149      1.00000
    113       1.8157      1.00000
    114       1.8157      1.00000
    115       1.8343      1.00000
    116       1.8764      1.00000
    117       1.9055      1.00000
    118       1.9055      1.00000
    119       1.9285      1.00000
    120       2.1263      1.00000
    121       2.3193      1.00000
    122       2.3337      1.00000
    123       2.3374      1.00000
    124       2.3374      1.00000
    125       2.3599      1.00000
    126       2.3767      1.00000
    127       2.4440      1.00000
    128       2.4440      1.00000
    129       2.5720      1.00000
    130       2.6094      1.00000
    131       2.6094      1.00000
    132       2.6261      1.00000
    133       2.6413      1.00000
    134       2.6413      1.00000
    135       2.6547      1.00000
    136       2.6599      1.00000
    137       2.6599      1.00000
    138       2.6924      1.00000
    139       2.8291      1.00000
    140       2.8581      1.00000
    141       2.9578      1.00000
    142       2.9688      1.00000
    143       2.9969      1.00000
    144       2.9969      1.00000
    145       3.0832      1.00000
    146       3.0832      1.00000
    147       3.1180      1.00000
    148       3.1180      1.00000
    149       3.1652      1.00000
    150       3.1843      1.00000
    151       3.2552      1.00000
    152       3.2552      1.00000
    153       3.4542      1.00000
    154       3.4577      1.00000
    155       3.4577      1.00000
    156       3.4648      1.00000
    157       3.6193      1.00000
    158       3.7204      1.00000
    159       3.8864      1.00000
    160       3.8945      1.00000
    161       3.8945      1.00000
    162       4.0086      1.00000
    163       4.0086      1.00000
    164       4.0492      1.00000
    165       4.1397      1.00000
    166       4.1478      1.00000
    167       4.1789      1.00000
    168       4.1789      1.00000
    169       4.2816      1.00000
    170       4.2816      1.00000
    171       4.2966      1.00000
    172       4.3549      1.00000
    173       4.7842      1.00000
    174       4.7842      1.00000
    175       4.9106      1.00000
    176       4.9106      1.00000
    177       5.0934      1.00000
    178       5.1088      1.00000
    179       5.2757      1.00000
    180       5.3377      1.00000
    181       5.3520      1.00000
    182       5.3595      1.00000
    183       5.3962      1.00000
    184       5.4202      1.00000
    185       5.4290      1.00000
    186       5.4583      1.00000
    187       5.4583      1.00000
    188       5.5227      1.00000
    189       5.5364      1.00000
    190       5.5364      1.00000
    191       5.6046      1.00000
    192       5.6046      1.00000
    193       5.6181      1.00000
    194       5.6229      1.00000
    195       5.6414      1.00000
    196       5.6414      1.00000
    197       5.6573      1.00000
    198       5.6589      1.00000
    199       5.6589      1.00000
    200       5.6836      1.00000
    201       5.6865      1.00000
    202       5.6871      1.00000
    203       5.6871      1.00000
    204       5.6906      1.00000
    205       5.7476      1.00000
    206       5.7525      1.00000
    207       5.7525      1.00000
    208       5.7677      1.00000
    209       5.8014      1.00000
    210       5.8014      1.00000
    211       5.8484      1.00000
    212       5.9394      1.00000
    213       5.9811      1.00000
    214       5.9811      1.00000
    215       6.0032      1.00000
    216       6.0972      1.00000
    217       6.1304      1.00000
    218       6.1304      1.00000
    219       6.1754      1.00000
    220       6.1754      1.00000
    221       6.2646      1.00000
    222       6.2790      1.00000
    223       6.3855      1.00000
    224       6.3855      1.00000
    225       6.7194      1.06432
    226       6.7979      0.90188
    227       6.7979      0.90188
    228       6.9170      0.48644
    229       7.1522      0.04327
    230       7.1616      0.03848
    231       7.1616      0.02434
    232       7.2383      0.00680
    233       7.2600     -0.00077
    234       7.3178     -0.00123
    235       7.3351     -0.00134
    236       7.3351      0.00000
    237       7.4834      0.00000
    238       7.5178      0.00000
    239       7.5178      0.00000
    240       7.5789      0.00000
    241       7.6449      0.00000
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    247       7.9508      0.00000
    248       8.0314      0.00000
    249       8.0592      0.00000
    250       8.0592      0.00000
    251       8.1524      0.00000
    252       8.1959      0.00000
    253       8.2552      0.00000
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    255       8.3362      0.00000
    256       8.4268      0.00000
    257       9.5213      0.00000
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    259      10.0025      0.00000
    260      10.0728      0.00000
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    262      10.1387      0.00000
    263      10.4013      0.00000
    264      10.4013      0.00000
    265      10.4143      0.00000
    266      10.6324      0.00000
    267      11.1345      0.00000
    268      11.2391      0.00000
    269      11.2391      0.00000
    270      11.3033      0.00000
    271      11.4930      0.00000
    272      11.5816      0.00000
    273      11.5966      0.00000
    274      11.5966      0.00000
    275      11.8193      0.00000
    276      11.8392      0.00000
    277      11.9370      0.00000
    278      12.1372      0.00000
    279      12.1372      0.00000
    280      12.4583      0.00000
    281      12.4583      0.00000
    282      12.6869      0.00000
    283      12.7140      0.00000
    284      12.7140      0.00000
    285      12.7829      0.00000
    286      12.7849      0.00000
    287      12.8307      0.00000
    288      12.8307      0.00000
    289      12.9439      0.00000
    290      12.9439      0.00000
    291      12.9983      0.00000
    292      13.0205      0.00000
    293      13.1091      0.00000
    294      13.1091      0.00000
    295      13.1496      0.00000
    296      13.2085      0.00000
    297      13.2085      0.00000
    298      13.2692      0.00000
    299      13.2761      0.00000
    300      13.3060      0.00000
    301      13.3890      0.00000
    302      13.4420      0.00000
    303      13.6228      0.00000
    304      13.6253      0.00000
    305      13.6466      0.00000
    306      13.7855      0.00000
    307      13.7855      0.00000
    308      13.9042      0.00000
    309      13.9195      0.00000
    310      13.9408      0.00000
    311      13.9719      0.00000
    312      14.0842      0.00000
    313      14.2205      0.00000
    314      14.2205      0.00000
    315      14.2949      0.00000
    316      14.3058      0.00000
    317      14.4157      0.00000
    318      14.5020      0.00000
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    320      14.6918      0.00000
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    322      14.9599      0.00000
    323      14.9694      0.00000
    324      14.9823      0.00000
    325      14.9823      0.00000
    326      15.1789      0.00000
    327      15.1789      0.00000
    328      15.1974      0.00000
    329      15.2611      0.00000
    330      15.2954      0.00000
    331      15.3279      0.00000
    332      15.3279      0.00000
    333      15.4377      0.00000
    334      15.4509      0.00000
    335      15.4932      0.00000
    336      15.4946      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6175      1.00000
      2     -51.6175      1.00000
      3     -51.6174      1.00000
      4     -51.6159      1.00000
      5     -51.6138      1.00000
      6     -51.6138      1.00000
      7     -51.6134      1.00000
      8     -51.6127      1.00000
      9     -51.6126      1.00000
     10     -51.6126      1.00000
     11     -51.6121      1.00000
     12     -51.6119      1.00000
     13     -51.6083      1.00000
     14     -51.6083      1.00000
     15     -51.6081      1.00000
     16     -51.6081      1.00000
     17     -51.6078      1.00000
     18     -51.6078      1.00000
     19     -51.6073      1.00000
     20     -51.6072      1.00000
     21     -51.6068      1.00000
     22     -51.6068      1.00000
     23     -51.6064      1.00000
     24     -51.6062      1.00000
     25     -51.5976      1.00000
     26     -51.5941      1.00000
     27     -51.5941      1.00000
     28     -51.5941      1.00000
     29     -51.5873      1.00000
     30     -51.5873      1.00000
     31     -51.5871      1.00000
     32     -51.5871      1.00000
     33     -51.5871      1.00000
     34     -51.5861      1.00000
     35     -51.5861      1.00000
     36     -51.5861      1.00000
     37     -51.5576      1.00000
     38     -51.5573      1.00000
     39     -51.5571      1.00000
     40     -51.5571      1.00000
     41     -51.5570      1.00000
     42     -51.5569      1.00000
     43     -51.5561      1.00000
     44     -51.5561      1.00000
     45     -51.5561      1.00000
     46     -51.5558      1.00000
     47     -51.5558      1.00000
     48     -51.5558      1.00000
     49      -8.3817      1.00000
     50      -8.2974      1.00000
     51      -8.2974      1.00000
     52      -8.2207      1.00000
     53      -7.5119      1.00000
     54      -7.5119      1.00000
     55      -7.4935      1.00000
     56      -7.4906      1.00000
     57      -7.0964      1.00000
     58      -7.0964      1.00000
     59      -7.0725      1.00000
     60      -6.8695      1.00000
     61      -6.6294      1.00000
     62      -6.6294      1.00000
     63      -6.6132      1.00000
     64      -6.6080      1.00000
     65      -6.5972      1.00000
     66      -6.5871      1.00000
     67      -6.5387      1.00000
     68      -6.5387      1.00000
     69      -6.4397      1.00000
     70      -6.4397      1.00000
     71      -6.3509      1.00000
     72      -6.3471      1.00000
     73      -6.3445      1.00000
     74      -6.3137      1.00000
     75      -6.2536      1.00000
     76      -6.2536      1.00000
     77      -5.8970      1.00000
     78      -5.8509      1.00000
     79      -5.8509      1.00000
     80      -5.7906      1.00000
     81      -0.7350      1.00000
     82      -0.7319      1.00000
     83      -0.7319      1.00000
     84      -0.5319      1.00000
     85      -0.3066      1.00000
     86      -0.2769      1.00000
     87      -0.2769      1.00000
     88       0.3026      1.00000
     89       0.3169      1.00000
     90       0.3246      1.00000
     91       0.3246      1.00000
     92       0.4349      1.00000
     93       0.6409      1.00000
     94       0.6833      1.00000
     95       0.7282      1.00000
     96       0.7282      1.00000
     97       0.8658      1.00000
     98       0.9459      1.00000
     99       0.9459      1.00000
    100       0.9676      1.00000
    101       1.1301      1.00000
    102       1.1493      1.00000
    103       1.1495      1.00000
    104       1.1495      1.00000
    105       1.1987      1.00000
    106       1.1987      1.00000
    107       1.3199      1.00000
    108       1.3329      1.00000
    109       1.3329      1.00000
    110       1.3476      1.00000
    111       1.4445      1.00000
    112       1.6265      1.00000
    113       1.9637      1.00000
    114       1.9668      1.00000
    115       1.9668      1.00000
    116       2.0060      1.00000
    117       2.0324      1.00000
    118       2.0399      1.00000
    119       2.0399      1.00000
    120       2.1721      1.00000
    121       2.3015      1.00000
    122       2.3106      1.00000
    123       2.3106      1.00000
    124       2.4738      1.00000
    125       2.5461      1.00000
    126       2.5545      1.00000
    127       2.5799      1.00000
    128       2.5799      1.00000
    129       2.6043      1.00000
    130       2.6884      1.00000
    131       2.6884      1.00000
    132       2.7135      1.00000
    133       2.7338      1.00000
    134       2.7338      1.00000
    135       2.7386      1.00000
    136       2.7411      1.00000
    137       2.7603      1.00000
    138       2.7677      1.00000
    139       2.7918      1.00000
    140       2.7918      1.00000
    141       2.8012      1.00000
    142       2.8825      1.00000
    143       2.9033      1.00000
    144       2.9033      1.00000
    145       2.9472      1.00000
    146       2.9472      1.00000
    147       3.0420      1.00000
    148       3.0618      1.00000
    149       3.0975      1.00000
    150       3.1301      1.00000
    151       3.2247      1.00000
    152       3.2247      1.00000
    153       3.3301      1.00000
    154       3.4658      1.00000
    155       3.4658      1.00000
    156       3.6616      1.00000
    157       3.7424      1.00000
    158       3.7424      1.00000
    159       3.8886      1.00000
    160       3.9269      1.00000
    161       3.9462      1.00000
    162       4.0275      1.00000
    163       4.0275      1.00000
    164       4.0900      1.00000
    165       4.1715      1.00000
    166       4.1846      1.00000
    167       4.1846      1.00000
    168       4.2558      1.00000
    169       4.2704      1.00000
    170       4.3119      1.00000
    171       4.3798      1.00000
    172       4.3798      1.00000
    173       4.8807      1.00000
    174       4.8999      1.00000
    175       4.9122      1.00000
    176       4.9122      1.00000
    177       5.2111      1.00000
    178       5.2218      1.00000
    179       5.2523      1.00000
    180       5.2523      1.00000
    181       5.2671      1.00000
    182       5.3208      1.00000
    183       5.3208      1.00000
    184       5.4147      1.00000
    185       5.4179      1.00000
    186       5.4682      1.00000
    187       5.4897      1.00000
    188       5.4897      1.00000
    189       5.5890      1.00000
    190       5.5922      1.00000
    191       5.5993      1.00000
    192       5.5993      1.00000
    193       5.6014      1.00000
    194       5.6212      1.00000
    195       5.6212      1.00000
    196       5.6457      1.00000
    197       5.6607      1.00000
    198       5.6658      1.00000
    199       5.6700      1.00000
    200       5.6700      1.00000
    201       5.6860      1.00000
    202       5.6869      1.00000
    203       5.6869      1.00000
    204       5.7024      1.00000
    205       5.7065      1.00000
    206       5.7232      1.00000
    207       5.7245      1.00000
    208       5.7245      1.00000
    209       5.7545      1.00000
    210       5.8807      1.00000
    211       5.9208      1.00000
    212       5.9208      1.00000
    213       5.9419      1.00000
    214       5.9581      1.00000
    215       5.9581      1.00000
    216       5.9600      1.00000
    217       6.0030      1.00000
    218       6.0030      1.00000
    219       6.0280      1.00000
    220       6.0456      1.00000
    221       6.2231      1.00000
    222       6.2231      1.00000
    223       6.2345      1.00000
    224       6.4161      1.00000
    225       7.1143      0.32959
    226       7.1743      0.11571
    227       7.1743      0.11571
    228       7.2239     -0.03916
    229       7.2266      0.00305
    230       7.2266      0.00396
    231       7.3765     -0.02915
    232       7.3921     -0.01770
    233       7.4371     -0.00458
    234       7.4708     -0.00339
    235       7.4708     -0.00297
    236       7.4947      0.00000
    237       7.5877      0.00000
    238       7.5896      0.00000
    239       7.5987      0.00000
    240       7.5987      0.00000
    241       7.6808      0.00000
    242       7.6824      0.00000
    243       7.7017      0.00000
    244       7.7017      0.00000
    245       7.7147      0.00000
    246       7.7277      0.00000
    247       7.7306      0.00000
    248       7.7306      0.00000
    249       7.8105      0.00000
    250       7.8798      0.00000
    251       7.8798      0.00000
    252       8.0185      0.00000
    253       8.0531      0.00000
    254       8.0751      0.00000
    255       8.2769      0.00000
    256       8.2769      0.00000
    257      10.0185      0.00000
    258      10.0185      0.00000
    259      10.1106      0.00000
    260      10.1286      0.00000
    261      10.2520      0.00000
    262      10.2520      0.00000
    263      10.4231      0.00000
    264      10.4602      0.00000
    265      10.5997      0.00000
    266      10.6523      0.00000
    267      10.7192      0.00000
    268      10.7192      0.00000
    269      10.8853      0.00000
    270      10.9677      0.00000
    271      11.0910      0.00000
    272      11.0910      0.00000
    273      11.2685      0.00000
    274      11.2685      0.00000
    275      11.4751      0.00000
    276      11.8659      0.00000
    277      11.8935      0.00000
    278      12.1285      0.00000
    279      12.1285      0.00000
    280      12.3083      0.00000
    281      12.3083      0.00000
    282      12.3190      0.00000
    283      12.5549      0.00000
    284      12.6016      0.00000
    285      12.8002      0.00000
    286      12.8348      0.00000
    287      12.8348      0.00000
    288      12.8797      0.00000
    289      12.8951      0.00000
    290      12.8951      0.00000
    291      12.9879      0.00000
    292      13.0214      0.00000
    293      13.1424      0.00000
    294      13.2085      0.00000
    295      13.3109      0.00000
    296      13.3223      0.00000
    297      13.3223      0.00000
    298      13.3925      0.00000
    299      13.3945      0.00000
    300      13.3945      0.00000
    301      13.4598      0.00000
    302      13.4598      0.00000
    303      13.4992      0.00000
    304      13.5288      0.00000
    305      13.7012      0.00000
    306      13.7012      0.00000
    307      13.7846      0.00000
    308      13.8050      0.00000
    309      13.8242      0.00000
    310      13.8242      0.00000
    311      13.9846      0.00000
    312      14.0923      0.00000
    313      14.3359      0.00000
    314      14.3359      0.00000
    315      14.3968      0.00000
    316      14.5990      0.00000
    317      14.5990      0.00000
    318      14.6823      0.00000
    319      14.8848      0.00000
    320      14.9417      0.00000
    321      15.0320      0.00000
    322      15.0320      0.00000
    323      15.1271      0.00000
    324      15.1327      0.00000
    325      15.1327      0.00000
    326      15.1862      0.00000
    327      15.2764      0.00000
    328      15.2764      0.00000
    329      15.4114      0.00000
    330      15.4336      0.00000
    331      15.5235      0.00000
    332      15.5292      0.00000
    333      15.5937      0.00000
    334      15.5937      0.00000
    335      15.6815      0.00000
    336      15.8107      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6176      1.00000
      2     -51.6176      1.00000
      3     -51.6176      1.00000
      4     -51.6156      1.00000
      5     -51.6135      1.00000
      6     -51.6135      1.00000
      7     -51.6135      1.00000
      8     -51.6128      1.00000
      9     -51.6128      1.00000
     10     -51.6128      1.00000
     11     -51.6120      1.00000
     12     -51.6120      1.00000
     13     -51.6082      1.00000
     14     -51.6082      1.00000
     15     -51.6082      1.00000
     16     -51.6080      1.00000
     17     -51.6080      1.00000
     18     -51.6080      1.00000
     19     -51.6072      1.00000
     20     -51.6072      1.00000
     21     -51.6067      1.00000
     22     -51.6067      1.00000
     23     -51.6067      1.00000
     24     -51.6060      1.00000
     25     -51.5976      1.00000
     26     -51.5941      1.00000
     27     -51.5941      1.00000
     28     -51.5941      1.00000
     29     -51.5873      1.00000
     30     -51.5873      1.00000
     31     -51.5871      1.00000
     32     -51.5871      1.00000
     33     -51.5871      1.00000
     34     -51.5861      1.00000
     35     -51.5861      1.00000
     36     -51.5861      1.00000
     37     -51.5576      1.00000
     38     -51.5571      1.00000
     39     -51.5571      1.00000
     40     -51.5571      1.00000
     41     -51.5570      1.00000
     42     -51.5570      1.00000
     43     -51.5561      1.00000
     44     -51.5561      1.00000
     45     -51.5561      1.00000
     46     -51.5558      1.00000
     47     -51.5558      1.00000
     48     -51.5558      1.00000
     49      -8.2943      1.00000
     50      -8.2197      1.00000
     51      -8.2197      1.00000
     52      -8.2197      1.00000
     53      -7.7689      1.00000
     54      -7.7689      1.00000
     55      -7.7689      1.00000
     56      -7.5430      1.00000
     57      -6.8068      1.00000
     58      -6.8068      1.00000
     59      -6.8068      1.00000
     60      -6.7338      1.00000
     61      -6.6006      1.00000
     62      -6.6006      1.00000
     63      -6.5983      1.00000
     64      -6.5983      1.00000
     65      -6.5983      1.00000
     66      -6.5641      1.00000
     67      -6.5641      1.00000
     68      -6.5641      1.00000
     69      -6.4358      1.00000
     70      -6.4358      1.00000
     71      -6.4358      1.00000
     72      -6.3646      1.00000
     73      -6.3646      1.00000
     74      -6.3577      1.00000
     75      -6.3577      1.00000
     76      -6.3577      1.00000
     77      -5.8672      1.00000
     78      -5.8672      1.00000
     79      -5.8672      1.00000
     80      -5.8578      1.00000
     81      -0.6389      1.00000
     82      -0.6389      1.00000
     83      -0.6389      1.00000
     84      -0.5767      1.00000
     85      -0.3831      1.00000
     86      -0.3831      1.00000
     87      -0.3831      1.00000
     88       0.4276      1.00000
     89       0.4706      1.00000
     90       0.4706      1.00000
     91       0.4706      1.00000
     92       0.4878      1.00000
     93       0.4878      1.00000
     94       0.4878      1.00000
     95       0.5637      1.00000
     96       0.5637      1.00000
     97       0.9413      1.00000
     98       0.9413      1.00000
     99       0.9786      1.00000
    100       0.9786      1.00000
    101       0.9786      1.00000
    102       1.0589      1.00000
    103       1.0589      1.00000
    104       1.0589      1.00000
    105       1.2234      1.00000
    106       1.2234      1.00000
    107       1.2234      1.00000
    108       1.3722      1.00000
    109       1.7260      1.00000
    110       1.7260      1.00000
    111       1.7260      1.00000
    112       1.8477      1.00000
    113       1.9009      1.00000
    114       1.9009      1.00000
    115       1.9009      1.00000
    116       1.9860      1.00000
    117       1.9860      1.00000
    118       2.0307      1.00000
    119       2.0307      1.00000
    120       2.0307      1.00000
    121       2.3456      1.00000
    122       2.3456      1.00000
    123       2.3456      1.00000
    124       2.4566      1.00000
    125       2.4566      1.00000
    126       2.4566      1.00000
    127       2.5451      1.00000
    128       2.5828      1.00000
    129       2.5828      1.00000
    130       2.5872      1.00000
    131       2.5872      1.00000
    132       2.5872      1.00000
    133       2.5872      1.00000
    134       2.5872      1.00000
    135       2.5872      1.00000
    136       2.6295      1.00000
    137       2.6295      1.00000
    138       2.6418      1.00000
    139       2.6418      1.00000
    140       2.6418      1.00000
    141       2.8118      1.00000
    142       2.9023      1.00000
    143       2.9023      1.00000
    144       2.9023      1.00000
    145       2.9913      1.00000
    146       2.9913      1.00000
    147       2.9913      1.00000
    148       3.0511      1.00000
    149       3.0511      1.00000
    150       3.0511      1.00000
    151       3.0788      1.00000
    152       3.0788      1.00000
    153       3.4096      1.00000
    154       3.4096      1.00000
    155       3.4096      1.00000
    156       3.5389      1.00000
    157       3.8002      1.00000
    158       3.8002      1.00000
    159       3.8002      1.00000
    160       3.8013      1.00000
    161       3.8013      1.00000
    162       4.0928      1.00000
    163       4.0928      1.00000
    164       4.0928      1.00000
    165       4.4904      1.00000
    166       4.6020      1.00000
    167       4.6020      1.00000
    168       4.6020      1.00000
    169       4.8412      1.00000
    170       4.8412      1.00000
    171       4.8412      1.00000
    172       4.9479      1.00000
    173       4.9479      1.00000
    174       4.9823      1.00000
    175       4.9823      1.00000
    176       4.9823      1.00000
    177       5.1666      1.00000
    178       5.1666      1.00000
    179       5.2113      1.00000
    180       5.2113      1.00000
    181       5.2113      1.00000
    182       5.2242      1.00000
    183       5.2242      1.00000
    184       5.2242      1.00000
    185       5.3462      1.00000
    186       5.3462      1.00000
    187       5.3462      1.00000
    188       5.3675      1.00000
    189       5.5310      1.00000
    190       5.5310      1.00000
    191       5.5310      1.00000
    192       5.6004      1.00000
    193       5.6049      1.00000
    194       5.6049      1.00000
    195       5.6049      1.00000
    196       5.6391      1.00000
    197       5.6391      1.00000
    198       5.6445      1.00000
    199       5.6445      1.00000
    200       5.6445      1.00000
    201       5.6580      1.00000
    202       5.6595      1.00000
    203       5.6595      1.00000
    204       5.6595      1.00000
    205       5.7676      1.00000
    206       5.7676      1.00000
    207       5.7735      1.00000
    208       5.7735      1.00000
    209       5.7735      1.00000
    210       5.9095      1.00000
    211       5.9095      1.00000
    212       5.9095      1.00000
    213       5.9482      1.00000
    214       5.9482      1.00000
    215       5.9482      1.00000
    216       5.9593      1.00000
    217       5.9593      1.00000
    218       5.9593      1.00000
    219       6.0448      1.00000
    220       6.0448      1.00000
    221       6.0448      1.00000
    222       6.0495      1.00000
    223       6.0495      1.00000
    224       6.0902      1.00000
    225       7.0910      0.29251
    226       7.0910      0.22115
    227       7.0910      0.22115
    228       7.3220     -0.07811
    229       7.3220     -0.02891
    230       7.3220     -0.02762
    231       7.3670     -0.02665
    232       7.4551     -0.02818
    233       7.4551     -0.00505
    234       7.4551     -0.00356
    235       7.4790     -0.00356
    236       7.4790      0.00000
    237       7.5596      0.00000
    238       7.5596      0.00000
    239       7.5644      0.00000
    240       7.5644      0.00000
    241       7.5644      0.00000
    242       7.7628      0.00000
    243       7.7628      0.00000
    244       7.7628      0.00000
    245       7.8334      0.00000
    246       7.9380      0.00000
    247       7.9380      0.00000
    248       7.9380      0.00000
    249       8.1098      0.00000
    250       8.1098      0.00000
    251       8.1423      0.00000
    252       8.1423      0.00000
    253       8.1423      0.00000
    254       8.3714      0.00000
    255       8.3714      0.00000
    256       8.3714      0.00000
    257       9.4939      0.00000
    258       9.4939      0.00000
    259       9.4939      0.00000
    260       9.6672      0.00000
    261      10.2141      0.00000
    262      10.2141      0.00000
    263      10.2141      0.00000
    264      10.2724      0.00000
    265      10.2724      0.00000
    266      10.2724      0.00000
    267      10.3087      0.00000
    268      10.3087      0.00000
    269      10.9168      0.00000
    270      10.9168      0.00000
    271      10.9168      0.00000
    272      11.0200      0.00000
    273      11.5655      0.00000
    274      11.5655      0.00000
    275      11.5655      0.00000
    276      11.7144      0.00000
    277      11.7144      0.00000
    278      11.7144      0.00000
    279      11.8783      0.00000
    280      11.8783      0.00000
    281      11.9117      0.00000
    282      11.9745      0.00000
    283      11.9745      0.00000
    284      11.9745      0.00000
    285      12.3612      0.00000
    286      12.3612      0.00000
    287      12.3612      0.00000
    288      12.4265      0.00000
    289      12.8189      0.00000
    290      12.8189      0.00000
    291      12.8189      0.00000
    292      13.4061      0.00000
    293      13.5454      0.00000
    294      13.5454      0.00000
    295      13.5454      0.00000
    296      13.5630      0.00000
    297      13.5630      0.00000
    298      13.5630      0.00000
    299      13.6389      0.00000
    300      13.6389      0.00000
    301      13.6389      0.00000
    302      13.9292      0.00000
    303      13.9292      0.00000
    304      14.0164      0.00000
    305      14.0164      0.00000
    306      14.0424      0.00000
    307      14.0424      0.00000
    308      14.0424      0.00000
    309      14.6521      0.00000
    310      14.6521      0.00000
    311      14.6521      0.00000
    312      14.7682      0.00000
    313      14.7682      0.00000
    314      14.7682      0.00000
    315      14.7765      0.00000
    316      14.7765      0.00000
    317      14.7765      0.00000
    318      14.8368      0.00000
    319      14.9815      0.00000
    320      14.9860      0.00000
    321      14.9860      0.00000
    322      15.0714      0.00000
    323      15.0714      0.00000
    324      15.0714      0.00000
    325      15.4137      0.00000
    326      15.4137      0.00000
    327      15.4137      0.00000
    328      15.6536      0.00000
    329      15.6536      0.00000
    330      15.6536      0.00000
    331      15.6588      0.00000
    332      15.6588      0.00000
    333      15.7861      0.00000
    334      15.9052      0.00000
    335      15.9052      0.00000
    336      15.9052      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  14.496  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 14.496  24.711  -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
 pseudopotential strength for first ion, spin component:           2
  8.503  14.495  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 14.495  24.710  -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  16.467   0.000   0.000
  0.000   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  16.468
 total augmentation occupancy for first ion, spin component:           1
  3.648  -1.012   0.000   0.000   0.000   0.000   0.000  -0.000
 -1.012   0.336   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.214   0.000  -0.000  -0.086   0.000   0.000
  0.000  -0.000   0.000   1.214  -0.000   0.000  -0.086   0.000
  0.000   0.000  -0.000  -0.000   1.202   0.000   0.000  -0.085
  0.000   0.000  -0.086   0.000   0.000   0.007   0.000   0.000
  0.000   0.000   0.000  -0.086   0.000   0.000   0.007   0.000
  0.000   0.000   0.000   0.000  -0.085   0.000   0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  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   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   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        0.386   0.359   0.000   0.745
    2        0.387   0.361   0.000   0.747
    3        0.385   0.358   0.000   0.743
    4        0.386   0.359   0.000   0.745
    5        0.387   0.361   0.000   0.747
    6        0.387   0.361   0.000   0.747
    7        0.387   0.361   0.000   0.747
    8        0.417   6.519   7.392  14.328
    9        0.417   6.519   7.391  14.327
   10        0.411   6.508   7.425  14.343
   11        0.411   6.508   7.426  14.344
   12        0.418   6.518   7.385  14.321
   13        0.418   6.518   7.384  14.319
   14        0.416   6.518   7.461  14.395
   15        0.416   6.518   7.461  14.395
   16        0.411   6.508   7.424  14.342
   17        0.416   6.518   7.460  14.395
   18        0.418   6.518   7.384  14.319
   19        0.417   6.519   7.392  14.328
   20        0.418   6.518   7.383  14.319
   21        0.417   6.519   7.391  14.327
   22        0.411   6.508   7.425  14.343
   23        0.416   6.518   7.461  14.395
   24        1.328   2.384   0.000   3.713
   25        1.327   2.385   0.000   3.712
   26        1.330   2.381   0.000   3.711
   27        1.327   2.379   0.000   3.706
   28        1.329   2.385   0.000   3.714
   29        1.327   2.383   0.000   3.711
   30        1.329   2.387   0.000   3.716
   31        1.360   2.290   0.000   3.650
   32        1.329   2.385   0.000   3.714
   33        1.327   2.385   0.000   3.712
   34        1.328   2.384   0.000   3.713
   35        1.327   2.383   0.000   3.711
   36        1.330   2.381   0.000   3.711
   37        1.360   2.290   0.000   3.650
   38        1.329   2.387   0.000   3.716
   39        1.327   2.379   0.000   3.706
   40        1.330   2.381   0.000   3.711
   41        1.327   2.385   0.000   3.712
   42        1.329   2.385   0.000   3.714
   43        1.360   2.290   0.000   3.650
   44        1.328   2.384   0.000   3.713
   45        1.327   2.379   0.000   3.706
   46        1.329   2.387   0.000   3.716
   47        1.327   2.383   0.000   3.711
   48        1.329   2.387   0.000   3.716
   49        1.329   2.385   0.000   3.714
   50        1.330   2.381   0.000   3.711
   51        1.328   2.384   0.000   3.713
   52        1.360   2.290   0.000   3.650
   53        1.327   2.379   0.000   3.706
   54        1.327   2.385   0.000   3.712
   55        1.327   2.383   0.000   3.711
--------------------------------------------------
tot         51.986 182.662 118.645 353.293
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.003   0.003
   10        0.000   0.000   0.004   0.004
   11        0.000   0.000   0.003   0.003
   12       -0.000   0.000   0.002   0.002
   13       -0.000   0.000   0.002   0.002
   14        0.000   0.000   0.001   0.001
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.004   0.005
   17        0.000   0.000   0.001   0.001
   18       -0.000   0.000   0.002   0.002
   19       -0.000   0.000   0.002   0.002
   20        0.000   0.000   0.002   0.002
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.003   0.003
   23        0.000   0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   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        0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.002  -0.001   0.029   0.029
 
    CHARGE:  cpu time    0.5113: real time    0.5145
    FORLOC:  cpu time    0.0125: real time    0.0126
    FORNL :  cpu time    2.0975: real time    2.1109
    STRESS:  cpu time    6.1739: real time    6.2128
    FORCOR:  cpu time    0.0874: real time    0.0878
    FORHAR:  cpu time    0.0255: real time    0.0257
    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   -9891.12824 -9891.12824 -9891.12824     0.00000     0.00000     0.00000
  Hartree  7586.90967  7586.90967  7586.90967    -0.00000    -0.00000    -0.00000
  E(xc)   -2320.00475 -2320.00475 -2320.00475     0.00000    -0.00000    -0.00000
  Local   -5076.19694 -5076.19694 -5076.19694     0.00000    -0.00000     0.00000
  n-local  1920.91775  1925.02024  1930.10224    -0.00671     0.00857    -0.00070
  augment  1769.09653  1769.09653  1769.09653     0.00000     0.00000     0.00000
  Kinetic  4717.44564  4739.26085  4746.02412    -0.02131     0.02078     0.00114
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.82633    -1.82633    -1.82633    -0.00000    -0.00000     0.00000
  in kB      -3.30451    -3.30451    -3.30451    -0.00000    -0.00000     0.00000
  external pressure =       -3.30 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
 -----------------------------------------------------------------------------------------------
   -.740E-13 -.116E-13 -.105E-12   -.258E-13 -.444E-15 -.444E-15   -.687E-20 0.189E-19 -.294E-19   0.635E-13 0.650E-13 0.328E-12
   0.276E+01 0.276E+01 0.276E+01   -.286E+01 -.286E+01 -.286E+01   0.456E-01 0.456E-01 0.456E-01   -.211E-03 -.211E-03 -.211E-03
   0.429E-13 0.127E-14 0.183E-11   0.395E-13 0.320E-13 0.355E-14   0.923E-19 -.146E-19 0.222E-19   0.109E-12 0.337E-12 -.164E-12
   -.252E-13 0.841E-12 -.307E-12   0.284E-13 0.178E-13 -.178E-13   -.708E-19 -.538E-20 -.125E-19   0.106E-12 0.585E-13 0.362E-12
   -.276E+01 -.276E+01 0.276E+01   0.286E+01 0.286E+01 -.286E+01   -.456E-01 -.456E-01 0.456E-01   0.211E-03 0.211E-03 -.211E-03
   -.276E+01 0.276E+01 -.276E+01   0.286E+01 -.286E+01 0.286E+01   -.456E-01 0.456E-01 -.456E-01   0.211E-03 -.211E-03 0.211E-03
   0.276E+01 -.276E+01 -.276E+01   -.286E+01 0.286E+01 0.286E+01   0.456E-01 -.456E-01 -.456E-01   -.211E-03 0.211E-03 0.211E-03
   0.359E+02 0.120E+02 0.359E+02   -.361E+02 -.939E+01 -.361E+02   0.262E+00 -.254E+01 0.262E+00   0.780E-03 0.344E-02 0.780E-03
   -.359E+02 -.120E+02 0.359E+02   0.361E+02 0.939E+01 -.361E+02   -.262E+00 0.254E+01 0.262E+00   -.780E-03 -.344E-02 0.780E-03
   -.470E+01 0.470E+01 -.470E+01   0.478E+01 -.478E+01 0.478E+01   -.736E-01 0.736E-01 -.736E-01   -.151E-02 0.151E-02 -.151E-02
   0.470E+01 -.470E+01 -.470E+01   -.478E+01 0.478E+01 0.478E+01   0.736E-01 -.736E-01 -.736E-01   0.151E-02 -.151E-02 -.151E-02
   0.359E+02 -.359E+02 -.120E+02   -.361E+02 0.361E+02 0.939E+01   0.262E+00 -.262E+00 0.254E+01   0.780E-03 -.780E-03 -.344E-02
   -.359E+02 0.359E+02 -.120E+02   0.361E+02 -.361E+02 0.939E+01   -.262E+00 0.262E+00 0.254E+01   -.780E-03 0.780E-03 -.344E-02
   -.120E+02 -.359E+02 0.359E+02   0.939E+01 0.361E+02 -.361E+02   0.254E+01 -.262E+00 0.262E+00   -.344E-02 -.780E-03 0.780E-03
   0.120E+02 0.359E+02 0.359E+02   -.939E+01 -.361E+02 -.361E+02   -.254E+01 0.262E+00 0.262E+00   0.344E-02 0.780E-03 0.780E-03
   -.470E+01 -.470E+01 0.470E+01   0.478E+01 0.478E+01 -.478E+01   -.736E-01 -.736E-01 0.736E-01   -.151E-02 -.151E-02 0.151E-02
   -.120E+02 0.359E+02 -.359E+02   0.939E+01 -.361E+02 0.361E+02   0.254E+01 0.262E+00 -.262E+00   -.344E-02 0.780E-03 -.780E-03
   0.359E+02 0.359E+02 0.120E+02   -.361E+02 -.361E+02 -.939E+01   0.262E+00 0.262E+00 -.254E+01   0.780E-03 0.780E-03 0.344E-02
   0.359E+02 -.120E+02 -.359E+02   -.361E+02 0.939E+01 0.361E+02   0.262E+00 0.254E+01 -.262E+00   0.780E-03 -.344E-02 -.780E-03
   -.359E+02 -.359E+02 0.120E+02   0.361E+02 0.361E+02 -.939E+01   -.262E+00 -.262E+00 -.254E+01   -.780E-03 -.780E-03 0.344E-02
   -.359E+02 0.120E+02 -.359E+02   0.361E+02 -.939E+01 0.361E+02   -.262E+00 -.254E+01 -.262E+00   -.780E-03 0.344E-02 -.780E-03
   0.470E+01 0.470E+01 0.470E+01   -.478E+01 -.478E+01 -.478E+01   0.736E-01 0.736E-01 0.736E-01   0.151E-02 0.151E-02 0.151E-02
   0.120E+02 -.359E+02 -.359E+02   -.939E+01 0.361E+02 0.361E+02   -.254E+01 -.262E+00 -.262E+00   0.344E-02 -.780E-03 -.780E-03
   -.178E+03 -.187E+03 0.178E+03   0.178E+03 0.187E+03 -.178E+03   -.703E-01 0.543E+00 0.703E-01   0.294E-04 0.547E-03 -.294E-04
   0.191E+03 -.191E+03 0.194E+03   -.191E+03 0.191E+03 -.194E+03   0.553E-01 -.553E-01 -.208E+00   0.781E-03 -.781E-03 0.863E-04
   0.189E+03 -.189E+03 -.189E+03   -.189E+03 0.189E+03 0.189E+03   -.139E+00 0.139E+00 0.139E+00   -.230E-03 0.230E-03 0.230E-03
   -.194E+03 -.191E+03 -.191E+03   0.194E+03 0.191E+03 0.191E+03   0.208E+00 -.553E-01 -.553E-01   -.863E-04 -.781E-03 -.781E-03
   -.178E+03 0.178E+03 -.187E+03   0.178E+03 -.178E+03 0.187E+03   -.703E-01 0.703E-01 0.543E+00   0.294E-04 -.294E-04 0.547E-03
   0.191E+03 0.194E+03 -.191E+03   -.191E+03 -.194E+03 0.191E+03   0.553E-01 -.208E+00 -.553E-01   0.781E-03 0.863E-04 -.781E-03
   0.187E+03 0.178E+03 0.178E+03   -.187E+03 -.178E+03 -.178E+03   -.543E+00 0.703E-01 0.703E-01   -.547E-03 -.294E-04 -.294E-04
   -.219E+03 0.219E+03 0.219E+03   0.222E+03 -.222E+03 -.222E+03   -.347E+01 0.347E+01 0.347E+01   0.218E-03 -.218E-03 -.218E-03
   -.178E+03 -.178E+03 0.187E+03   0.178E+03 0.178E+03 -.187E+03   -.703E-01 -.703E-01 -.543E+00   0.294E-04 0.294E-04 -.547E-03
   -.191E+03 -.191E+03 -.194E+03   0.191E+03 0.191E+03 0.194E+03   -.553E-01 -.553E-01 0.208E+00   -.781E-03 -.781E-03 -.863E-04
   -.178E+03 0.187E+03 -.178E+03   0.178E+03 -.187E+03 0.178E+03   -.703E-01 -.543E+00 -.703E-01   0.294E-04 -.547E-03 0.294E-04
   -.191E+03 0.194E+03 0.191E+03   0.191E+03 -.194E+03 -.191E+03   -.553E-01 -.208E+00 0.553E-01   -.781E-03 0.863E-04 0.781E-03
   0.189E+03 0.189E+03 0.189E+03   -.189E+03 -.189E+03 -.189E+03   -.139E+00 -.139E+00 -.139E+00   -.230E-03 -.230E-03 -.230E-03
   0.219E+03 0.219E+03 -.219E+03   -.222E+03 -.222E+03 0.222E+03   0.347E+01 0.347E+01 -.347E+01   -.218E-03 -.218E-03 0.218E-03
   0.187E+03 -.178E+03 -.178E+03   -.187E+03 0.178E+03 0.178E+03   -.543E+00 -.703E-01 -.703E-01   -.547E-03 0.294E-04 0.294E-04
   0.194E+03 -.191E+03 0.191E+03   -.194E+03 0.191E+03 -.191E+03   -.208E+00 -.553E-01 0.553E-01   0.863E-04 -.781E-03 0.781E-03
   -.189E+03 -.189E+03 0.189E+03   0.189E+03 0.189E+03 -.189E+03   0.139E+00 0.139E+00 -.139E+00   0.230E-03 0.230E-03 -.230E-03
   -.191E+03 0.191E+03 0.194E+03   0.191E+03 -.191E+03 -.194E+03   -.553E-01 0.553E-01 -.208E+00   -.781E-03 0.781E-03 0.863E-04
   0.178E+03 0.178E+03 0.187E+03   -.178E+03 -.178E+03 -.187E+03   0.703E-01 0.703E-01 -.543E+00   -.294E-04 -.294E-04 -.547E-03
   0.219E+03 -.219E+03 0.219E+03   -.222E+03 0.222E+03 -.222E+03   0.347E+01 -.347E+01 0.347E+01   -.218E-03 0.218E-03 -.218E-03
   0.178E+03 -.187E+03 -.178E+03   -.178E+03 0.187E+03 0.178E+03   0.703E-01 0.543E+00 -.703E-01   -.294E-04 0.547E-03 0.294E-04
   0.194E+03 0.191E+03 -.191E+03   -.194E+03 -.191E+03 0.191E+03   -.208E+00 0.553E-01 -.553E-01   0.863E-04 0.781E-03 -.781E-03
   -.187E+03 0.178E+03 -.178E+03   0.187E+03 -.178E+03 0.178E+03   0.543E+00 0.703E-01 -.703E-01   0.547E-03 -.294E-04 0.294E-04
   -.191E+03 -.194E+03 -.191E+03   0.191E+03 0.194E+03 0.191E+03   -.553E-01 0.208E+00 -.553E-01   -.781E-03 -.863E-04 -.781E-03
   -.187E+03 -.178E+03 0.178E+03   0.187E+03 0.178E+03 -.178E+03   0.543E+00 -.703E-01 0.703E-01   0.547E-03 0.294E-04 -.294E-04
   0.178E+03 -.178E+03 -.187E+03   -.178E+03 0.178E+03 0.187E+03   0.703E-01 -.703E-01 0.543E+00   -.294E-04 0.294E-04 0.547E-03
   -.189E+03 0.189E+03 -.189E+03   0.189E+03 -.189E+03 0.189E+03   0.139E+00 -.139E+00 0.139E+00   0.230E-03 -.230E-03 0.230E-03
   0.178E+03 0.187E+03 0.178E+03   -.178E+03 -.187E+03 -.178E+03   0.703E-01 -.543E+00 0.703E-01   -.294E-04 -.547E-03 -.294E-04
   -.219E+03 -.219E+03 -.219E+03   0.222E+03 0.222E+03 0.222E+03   -.347E+01 -.347E+01 -.347E+01   0.218E-03 0.218E-03 0.218E-03
   -.194E+03 0.191E+03 0.191E+03   0.194E+03 -.191E+03 -.191E+03   0.208E+00 0.553E-01 0.553E-01   -.863E-04 0.781E-03 0.781E-03
   0.191E+03 0.191E+03 -.194E+03   -.191E+03 -.191E+03 0.194E+03   0.553E-01 0.553E-01 0.208E+00   0.781E-03 0.781E-03 -.863E-04
   0.191E+03 -.194E+03 0.191E+03   -.191E+03 0.194E+03 -.191E+03   0.553E-01 0.208E+00 0.553E-01   0.781E-03 -.863E-04 0.781E-03
 -----------------------------------------------------------------------------------------------
   -.162E-05 -.162E-05 -.995E-07   0.199E-12 -.114E-12 -.568E-13   -.218E-14 0.555E-16 -.396E-15   -.544E-11 0.201E-11 0.349E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000     -0.00000     -0.00000        -0.000000     -0.000000     -0.000000
      2.39689      7.19825      7.19825        -0.053990     -0.053990     -0.053990
      4.80136     -0.00000      4.80136        -0.000000     -0.000000     -0.000000
      4.80136      4.80136     -0.00000        -0.000000     -0.000000     -0.000000
      7.20584      2.40448      7.19825         0.053990      0.053990     -0.053990
      7.20584      7.19825      2.40448         0.053990     -0.053990      0.053990
      2.39689      2.40448      2.40448        -0.053990      0.053990      0.053990
      1.21416      1.21852      6.01552         0.019772      0.033312      0.019772
      8.38856      8.38420      6.01552        -0.019772     -0.033312      0.019772
      3.59859      1.20278      8.39995         0.001358     -0.001358      0.001358
      6.00414      8.39995      8.39995        -0.001358      0.001358      0.001358
      1.21416      3.58720      8.38420         0.019772     -0.019772     -0.033312
      8.38856      6.01552      8.38420        -0.019772      0.019772     -0.033312
      3.58284      3.58720      6.01552        -0.033312     -0.019772      0.019772
      6.01989      6.01552      6.01552         0.033312      0.019772      0.019772
      3.59859      8.39995      1.20278         0.001358      0.001358     -0.001358
      3.58284      6.01552      3.58720        -0.033312      0.019772     -0.019772
      1.21416      6.01552      1.21852         0.019772      0.019772      0.033312
      1.21416      8.38420      3.58720         0.019772     -0.033312     -0.019772
      8.38856      3.58720      1.21852        -0.019772     -0.019772      0.033312
      8.38856      1.21852      3.58720        -0.019772      0.033312     -0.019772
      6.00414      1.20278      1.20278        -0.001358     -0.001358     -0.001358
      6.01989      3.58720      3.58720         0.033312     -0.019772     -0.019772
      1.06775      1.07761      3.73361        -0.024773      0.092174      0.024773
      6.13578      8.26831      6.13246        -0.007372      0.007372      0.047829
      3.73064      1.07073      1.07073        -0.027563      0.027563      0.027563
      8.27163      8.26831      8.26831        -0.047829      0.007372      0.007372
      1.06775      3.73361      1.07761        -0.024773      0.024773      0.092174
      6.13578      6.13246      8.26831        -0.007372      0.047829      0.007372
      3.72375      3.73361      3.73361        -0.092174      0.024773      0.024773
      8.26312      6.14097      6.14097        -0.117117      0.117117      0.117117
      1.06775      5.86911      8.52511        -0.024773     -0.024773     -0.092174
      3.46695      8.26831      3.47026         0.007372      0.007372     -0.047829
      1.06775      8.52511      5.86911        -0.024773     -0.092174     -0.024773
      3.46695      6.13246      1.33442         0.007372      0.047829     -0.007372
      3.73064      8.53200      8.53200        -0.027563     -0.027563     -0.027563
      1.33961      6.14097      3.46176         0.117117      0.117117     -0.117117
      3.72375      5.86911      5.86911        -0.092174     -0.024773     -0.024773
      1.33110      8.26831      1.33442         0.047829      0.007372     -0.007372
      5.87209      1.07073      8.53200         0.027563      0.027563     -0.027563
      3.46695      1.33442      6.13246         0.007372     -0.007372      0.047829
      8.53498      3.73361      8.52511         0.024773      0.024773     -0.092174
      1.33961      3.46176      6.14097         0.117117     -0.117117      0.117117
      8.53498      1.07761      5.86911         0.024773      0.092174     -0.024773
      1.33110      1.33442      8.26831         0.047829     -0.007372      0.007372
      5.87898      3.73361      5.86911         0.092174      0.024773     -0.024773
      3.46695      3.47026      8.26831         0.007372     -0.047829      0.007372
      5.87898      5.86911      3.73361         0.092174     -0.024773      0.024773
      8.53498      5.86911      1.07761         0.024773     -0.024773      0.092174
      5.87209      8.53200      1.07073         0.027563     -0.027563      0.027563
      8.53498      8.52511      3.73361         0.024773     -0.092174      0.024773
      8.26312      3.46176      3.46176        -0.117117     -0.117117     -0.117117
      8.27163      1.33442      1.33442        -0.047829     -0.007372     -0.007372
      6.13578      1.33442      3.47026        -0.007372     -0.007372     -0.047829
      6.13578      3.47026      1.33442        -0.007372     -0.047829     -0.007372
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000002     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -300.23978793 eV

  energy  without entropy=     -300.23978793  energy(sigma->0) =     -300.23978793
 
 d Force = 0.1351201E+00[ 0.390E-01, 0.231E+00]  d Energy = 0.1389163E+00-0.380E-02
 d Force =-0.4989375E+02[-0.588E+02,-0.410E+02]  d Ewald  =-0.4988642E+02-0.732E-02


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


    POTLOK:  cpu time    0.1023: real time    0.1029


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


 Steepest descent step on ions:
 trial-energy change:   -0.138916  1 .order   -0.135120   -0.231246   -0.038994
  (g-gl).g = 0.231E+00      g.g   = 0.231E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.231E+00   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   1.17799  (harmonic =   1.20283) maximal distance =0.02141892
 next E    =  -300.243280   (d E  =  -0.14241)


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


    WAVPRE:  cpu time    0.0200: real time    0.0213
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.9084: real time    0.9144
     LOOP+:  cpu time  136.1687: real time  137.0889


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


    POTLOK:  cpu time    0.0948: real time    0.1015
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   12.6740: real time   12.7553
 BZINTS: Fermi energy:  6.979318;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527355
       DOS:  cpu time    0.0058: real time    0.0058
    CHARGE:  cpu time    0.5162: real time    0.5198
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time   13.3061: real time   13.3977

 eigenvalue-minimisations  :  8160
 total energy-change (2. order) : 0.5233380E-01  (-0.1173954E+00)
 number of electron     452.9999929 magnetization       0.0353483
 augmentation part      132.0059462 magnetization       0.0250943

 Broyden mixing:
  rms(total) = 0.61510E-01    rms(broyden)= 0.61058E-01
  rms(prec ) = 0.64564E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.48007345
  -Hartree energ DENC   =    -22770.97900557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.14753804
  PAW double counting   =     63214.15764422   -66057.81500276
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.22454192
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.18745939 eV

  energy without entropy =     -300.18745939  energy(sigma->0) =     -300.18745939


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




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


    POTLOK:  cpu time    0.0958: real time    0.0972
    SETDIJ:  cpu time    0.0128: real time    0.0129
     EDDAV:  cpu time    9.2405: real time    9.3008
 BZINTS: Fermi energy:  6.981730;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.528952
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5150: real time    0.5181
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    9.8711: real time    9.9360

 eigenvalue-minimisations  :  5712
 total energy-change (2. order) :-0.5773764E-01  (-0.5738844E-01)
 number of electron     452.9999929 magnetization       0.0341435
 augmentation part      131.9802327 magnetization       0.0244721

 Broyden mixing:
  rms(total) = 0.39319E-01    rms(broyden)= 0.39288E-01
  rms(prec ) = 0.45449E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6643
  0.6643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.48007345
  -Hartree energ DENC   =    -22771.46690850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.16515551
  PAW double counting   =     63230.25019986   -66074.04678866
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.67276385
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.24519703 eV

  energy without entropy =     -300.24519703  energy(sigma->0) =     -300.24519703


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




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


    POTLOK:  cpu time    0.0934: real time    0.0968
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   11.1926: real time   11.2638
 BZINTS: Fermi energy:  6.976417;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523967
       DOS:  cpu time    0.0048: real time    0.0049
    CHARGE:  cpu time    0.5174: real time    0.5207
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   11.8237: real time   11.9018

 eigenvalue-minimisations  :  7104
 total energy-change (2. order) : 0.2928256E-02  (-0.1411991E-02)
 number of electron     452.9999928 magnetization       0.0337529
 augmentation part      132.0173200 magnetization       0.0243068

 Broyden mixing:
  rms(total) = 0.41818E-01    rms(broyden)= 0.41801E-01
  rms(prec ) = 0.58124E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4652
  0.5845  0.3458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.48007345
  -Hartree energ DENC   =    -22770.59823828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.13558940
  PAW double counting   =     63232.07037550   -66075.69229154
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.68361247
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.24226877 eV

  energy without entropy =     -300.24226877  energy(sigma->0) =     -300.24226877


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




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


    POTLOK:  cpu time    0.0956: real time    0.0970
    SETDIJ:  cpu time    0.0128: real time    0.0128
     EDDAV:  cpu time   10.3861: real time   10.4522
 BZINTS: Fermi energy:  6.980257;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.529230
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5156: real time    0.5188
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   11.0174: real time   11.0882

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) :-0.3485854E-02  (-0.5042470E-03)
 number of electron     452.9999929 magnetization       0.0319869
 augmentation part      132.0052790 magnetization       0.0227640

 Broyden mixing:
  rms(total) = 0.27309E-01    rms(broyden)= 0.27286E-01
  rms(prec ) = 0.33915E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7012
  0.9681  0.9681  0.1674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.48007345
  -Hartree energ DENC   =    -22771.01293343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.14646731
  PAW double counting   =     63233.17389717   -66076.86103995
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.21805434
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.24575463 eV

  energy without entropy =     -300.24575463  energy(sigma->0) =     -300.24575463


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




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


    POTLOK:  cpu time    0.0917: real time    0.0969
    SETDIJ:  cpu time    0.0127: real time    0.0128
     EDDAV:  cpu time   10.5457: real time   10.6142
 BZINTS: Fermi energy:  6.983425;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527887
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5147: real time    0.5180
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   11.1721: real time   11.2492

 eigenvalue-minimisations  :  6624
 total energy-change (2. order) : 0.1409533E-02  (-0.1236407E-03)
 number of electron     452.9999929 magnetization       0.0305488
 augmentation part      131.9577696 magnetization       0.0217865

 Broyden mixing:
  rms(total) = 0.18358E-01    rms(broyden)= 0.18354E-01
  rms(prec ) = 0.22501E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7280
  1.1684  1.1684  0.4085  0.1666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.48007345
  -Hartree energ DENC   =    -22772.29962808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.18022923
  PAW double counting   =     63236.91047203   -66080.81855178
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4358.74277510
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.24434509 eV

  energy without entropy =     -300.24434509  energy(sigma->0) =     -300.24434509


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




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


    POTLOK:  cpu time    0.0907: real time    0.0966
    SETDIJ:  cpu time    0.0127: real time    0.0128
     EDDAV:  cpu time   10.2121: real time   10.2789
 BZINTS: Fermi energy:  6.979099;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527739
       DOS:  cpu time    0.0046: real time    0.0047
    CHARGE:  cpu time    0.5155: real time    0.5191
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   10.8384: real time   10.9147

 eigenvalue-minimisations  :  6384
 total energy-change (2. order) : 0.3983508E-04  (-0.6212850E-04)
 number of electron     452.9999929 magnetization       0.0274139
 augmentation part      132.0108887 magnetization       0.0190347

 Broyden mixing:
  rms(total) = 0.96129E-02    rms(broyden)= 0.96095E-02
  rms(prec ) = 0.10585E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9340
  2.2551  1.0541  0.8756  0.1662  0.3191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.48007345
  -Hartree energ DENC   =    -22770.91714048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.13942503
  PAW double counting   =     63236.36445810   -66080.02269139
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.33426513
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.24430526 eV

  energy without entropy =     -300.24430526  energy(sigma->0) =     -300.24430526


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




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


    POTLOK:  cpu time    0.0945: real time    0.0967
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   11.4323: real time   11.5076
 BZINTS: Fermi energy:  6.979997;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527681
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5128: real time    0.5165
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   12.0603: real time   12.1416

 eigenvalue-minimisations  :  7248
 total energy-change (2. order) : 0.9257680E-04  (-0.1648508E-04)
 number of electron     452.9999929 magnetization       0.0254219
 augmentation part      132.0014598 magnetization       0.0178981

 Broyden mixing:
  rms(total) = 0.22443E-02    rms(broyden)= 0.22437E-02
  rms(prec ) = 0.24757E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9696
  2.4645  0.9642  0.9642  0.9364  0.1663  0.3217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.48007345
  -Hartree energ DENC   =    -22771.23682285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.14841436
  PAW double counting   =     63237.17055223   -66080.88197437
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.97029067
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.24421268 eV

  energy without entropy =     -300.24421268  energy(sigma->0) =     -300.24421268


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




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


    POTLOK:  cpu time    0.0935: real time    0.0968
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time    9.5568: real time    9.6178
 BZINTS: Fermi energy:  6.980202;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527768
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5165: real time    0.5197
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   10.1878: real time   10.2553

 eigenvalue-minimisations  :  5856
 total energy-change (2. order) :-0.6455246E-04  (-0.3148527E-05)
 number of electron     452.9999929 magnetization       0.0239866
 augmentation part      131.9983240 magnetization       0.0170167

 Broyden mixing:
  rms(total) = 0.18912E-02    rms(broyden)= 0.18910E-02
  rms(prec ) = 0.20255E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9868
  2.5472  1.1257  1.1257  0.9484  0.6718  0.1662  0.3227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.48007345
  -Hartree energ DENC   =    -22771.27777278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.14916096
  PAW double counting   =     63239.03461753   -66082.75569177
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.92049979
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.24427723 eV

  energy without entropy =     -300.24427723  energy(sigma->0) =     -300.24427723


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




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


    POTLOK:  cpu time    0.0960: real time    0.0966
    SETDIJ:  cpu time    0.0128: real time    0.0128
     EDDAV:  cpu time    6.8058: real time    6.8478
 BZINTS: Fermi energy:  6.980095;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527758
       DOS:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    6.9192: real time    6.9619

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.3548921E-05  (-0.2886204E-06)
 number of electron     452.9999929 magnetization       0.0239866
 augmentation part      131.9983240 magnetization       0.0170167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29662.48007345
  -Hartree energ DENC   =    -22771.24689907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.14801629
  PAW double counting   =     63239.44107196   -66083.15267327
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.95969821
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.24427369 eV

  energy without entropy =     -300.24427369  energy(sigma->0) =     -300.24427369


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




 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 -74.5119       2 -74.3631       3 -74.5119       4 -74.5119       5 -74.3631
       6 -74.3631       7 -74.3631       8 -66.5691       9 -66.5691      10 -66.5693
      11 -66.5693      12 -66.5691      13 -66.5691      14 -66.5691      15 -66.5691
      16 -66.5693      17 -66.5691      18 -66.5691      19 -66.5691      20 -66.5691
      21 -66.5691      22 -66.5693      23 -66.5691      24 -85.4096      25 -85.6229
      26 -85.5409      27 -85.6229      28 -85.4096      29 -85.6229      30 -85.4096
      31 -85.0571      32 -85.4096      33 -85.6229      34 -85.4096      35 -85.6229
      36 -85.5409      37 -85.0571      38 -85.4096      39 -85.6229      40 -85.5409
      41 -85.6229      42 -85.4096      43 -85.0571      44 -85.4096      45 -85.6229
      46 -85.4096      47 -85.6229      48 -85.4096      49 -85.4096      50 -85.5409
      51 -85.4096      52 -85.0571      53 -85.6229      54 -85.6229      55 -85.6229
 
 
 
 E-fermi :   6.9801     XC(G=0): -10.6708     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6209      1.00000
      2     -51.6179      1.00000
      3     -51.6179      1.00000
      4     -51.6179      1.00000
      5     -51.6171      1.00000
      6     -51.6171      1.00000
      7     -51.6144      1.00000
      8     -51.6144      1.00000
      9     -51.6144      1.00000
     10     -51.6142      1.00000
     11     -51.6142      1.00000
     12     -51.6142      1.00000
     13     -51.6106      1.00000
     14     -51.6106      1.00000
     15     -51.6100      1.00000
     16     -51.6100      1.00000
     17     -51.6100      1.00000
     18     -51.6098      1.00000
     19     -51.6098      1.00000
     20     -51.6098      1.00000
     21     -51.6093      1.00000
     22     -51.6085      1.00000
     23     -51.6085      1.00000
     24     -51.6085      1.00000
     25     -51.5987      1.00000
     26     -51.5952      1.00000
     27     -51.5952      1.00000
     28     -51.5952      1.00000
     29     -51.5886      1.00000
     30     -51.5886      1.00000
     31     -51.5884      1.00000
     32     -51.5884      1.00000
     33     -51.5884      1.00000
     34     -51.5873      1.00000
     35     -51.5873      1.00000
     36     -51.5873      1.00000
     37     -51.5594      1.00000
     38     -51.5592      1.00000
     39     -51.5592      1.00000
     40     -51.5592      1.00000
     41     -51.5588      1.00000
     42     -51.5588      1.00000
     43     -51.5581      1.00000
     44     -51.5581      1.00000
     45     -51.5581      1.00000
     46     -51.5578      1.00000
     47     -51.5578      1.00000
     48     -51.5578      1.00000
     49      -8.7717      1.00000
     50      -7.9171      1.00000
     51      -7.9171      1.00000
     52      -7.9171      1.00000
     53      -7.8372      1.00000
     54      -7.8167      1.00000
     55      -7.8167      1.00000
     56      -7.1790      1.00000
     57      -6.9415      1.00000
     58      -6.9415      1.00000
     59      -6.8309      1.00000
     60      -6.8309      1.00000
     61      -6.8309      1.00000
     62      -6.7784      1.00000
     63      -6.7784      1.00000
     64      -6.7784      1.00000
     65      -6.7263      1.00000
     66      -6.7263      1.00000
     67      -6.7263      1.00000
     68      -6.4210      1.00000
     69      -6.4210      1.00000
     70      -6.4210      1.00000
     71      -6.3323      1.00000
     72      -6.3323      1.00000
     73      -6.3323      1.00000
     74      -6.1729      1.00000
     75      -6.1729      1.00000
     76      -6.1729      1.00000
     77      -6.0301      1.00000
     78      -5.7938      1.00000
     79      -5.7938      1.00000
     80      -5.7938      1.00000
     81      -1.5895      1.00000
     82      -0.7827      1.00000
     83      -0.2559      1.00000
     84      -0.2559      1.00000
     85      -0.2559      1.00000
     86      -0.0107      1.00000
     87      -0.0107      1.00000
     88       0.1795      1.00000
     89       0.1795      1.00000
     90       0.1795      1.00000
     91       0.3387      1.00000
     92       0.5161      1.00000
     93       0.5161      1.00000
     94       0.5655      1.00000
     95       0.5655      1.00000
     96       0.5655      1.00000
     97       0.9919      1.00000
     98       0.9919      1.00000
     99       1.0912      1.00000
    100       1.0912      1.00000
    101       1.0912      1.00000
    102       1.1380      1.00000
    103       1.1380      1.00000
    104       1.1380      1.00000
    105       1.4841      1.00000
    106       1.7872      1.00000
    107       1.7872      1.00000
    108       1.7872      1.00000
    109       1.8661      1.00000
    110       1.9075      1.00000
    111       1.9075      1.00000
    112       1.9476      1.00000
    113       1.9476      1.00000
    114       1.9476      1.00000
    115       1.9578      1.00000
    116       1.9578      1.00000
    117       1.9578      1.00000
    118       1.9899      1.00000
    119       1.9899      1.00000
    120       2.0207      1.00000
    121       2.0773      1.00000
    122       2.0773      1.00000
    123       2.0773      1.00000
    124       2.0962      1.00000
    125       2.0962      1.00000
    126       2.0962      1.00000
    127       2.2807      1.00000
    128       2.2807      1.00000
    129       2.2807      1.00000
    130       2.3555      1.00000
    131       2.3555      1.00000
    132       2.5147      1.00000
    133       2.5147      1.00000
    134       2.5147      1.00000
    135       2.5295      1.00000
    136       2.5295      1.00000
    137       2.8838      1.00000
    138       2.9384      1.00000
    139       2.9384      1.00000
    140       2.9384      1.00000
    141       2.9551      1.00000
    142       2.9551      1.00000
    143       2.9551      1.00000
    144       3.0173      1.00000
    145       3.0173      1.00000
    146       3.0173      1.00000
    147       3.0395      1.00000
    148       3.0395      1.00000
    149       3.0395      1.00000
    150       3.0721      1.00000
    151       3.0721      1.00000
    152       3.2452      1.00000
    153       3.2452      1.00000
    154       3.2452      1.00000
    155       3.5367      1.00000
    156       3.5367      1.00000
    157       3.5367      1.00000
    158       3.6229      1.00000
    159       3.9293      1.00000
    160       3.9293      1.00000
    161       3.9293      1.00000
    162       4.0943      1.00000
    163       4.0943      1.00000
    164       4.0943      1.00000
    165       4.2346      1.00000
    166       4.2346      1.00000
    167       4.2346      1.00000
    168       4.4524      1.00000
    169       4.4524      1.00000
    170       4.4524      1.00000
    171       4.7365      1.00000
    172       4.7365      1.00000
    173       4.7365      1.00000
    174       4.7841      1.00000
    175       4.7850      1.00000
    176       4.7850      1.00000
    177       5.1147      1.00000
    178       5.1147      1.00000
    179       5.1526      1.00000
    180       5.1526      1.00000
    181       5.1526      1.00000
    182       5.3311      1.00000
    183       5.3311      1.00000
    184       5.3311      1.00000
    185       5.3682      1.00000
    186       5.6132      1.00000
    187       5.6132      1.00000
    188       5.6132      1.00000
    189       5.6295      1.00000
    190       5.6295      1.00000
    191       5.6295      1.00000
    192       5.6335      1.00000
    193       5.6335      1.00000
    194       5.6335      1.00000
    195       5.6600      1.00000
    196       5.6600      1.00000
    197       5.6600      1.00000
    198       5.6663      1.00000
    199       5.6663      1.00000
    200       5.6663      1.00000
    201       5.6971      1.00000
    202       5.6971      1.00000
    203       5.7075      1.00000
    204       5.7680      1.00000
    205       5.7680      1.00000
    206       5.7680      1.00000
    207       5.7780      1.00000
    208       5.7780      1.00000
    209       5.7780      1.00000
    210       5.8706      1.00000
    211       5.8706      1.00000
    212       5.8706      1.00000
    213       6.0332      1.00000
    214       6.0332      1.00000
    215       6.0356      1.00000
    216       6.1471      1.00000
    217       6.1471      1.00000
    218       6.1471      1.00000
    219       6.2975      1.00000
    220       6.2975      1.00000
    221       6.2975      1.00000
    222       6.3753      1.00000
    223       6.3753      1.00000
    224       6.3753      1.00000
    225       6.5504      1.16109
    226       6.5504      1.22106
    227       6.5504      1.22106
    228       6.6034      1.19300
    229       6.6034      0.87963
    230       6.6034      0.87468
    231       6.7167      0.51894
    232       6.7167      0.39994
    233       6.9088      0.04081
    234       6.9088      0.03201
    235       6.9088      0.03028
    236       7.0103      0.00000
    237       7.9879      0.00000
    238       7.9879      0.00000
    239       7.9879      0.00000
    240       7.9883      0.00000
    241       7.9883      0.00000
    242       7.9883      0.00000
    243       8.0789      0.00000
    244       8.0981      0.00000
    245       8.0981      0.00000
    246       8.0981      0.00000
    247       8.1469      0.00000
    248       8.1469      0.00000
    249       8.2371      0.00000
    250       8.2371      0.00000
    251       8.2371      0.00000
    252       8.4347      0.00000
    253       8.4347      0.00000
    254       8.4612      0.00000
    255       8.4612      0.00000
    256       8.4612      0.00000
    257       8.8969      0.00000
    258       9.0781      0.00000
    259       9.0781      0.00000
    260       9.0781      0.00000
    261       9.7662      0.00000
    262      10.8730      0.00000
    263      10.8730      0.00000
    264      10.9359      0.00000
    265      10.9359      0.00000
    266      10.9359      0.00000
    267      11.2626      0.00000
    268      11.2626      0.00000
    269      11.2909      0.00000
    270      11.2909      0.00000
    271      11.2909      0.00000
    272      11.3448      0.00000
    273      11.6506      0.00000
    274      11.6506      0.00000
    275      11.6506      0.00000
    276      11.9862      0.00000
    277      11.9862      0.00000
    278      11.9862      0.00000
    279      12.3653      0.00000
    280      12.4629      0.00000
    281      12.4629      0.00000
    282      12.4629      0.00000
    283      12.5037      0.00000
    284      12.7016      0.00000
    285      12.7016      0.00000
    286      12.7016      0.00000
    287      12.7760      0.00000
    288      12.7760      0.00000
    289      12.9944      0.00000
    290      12.9944      0.00000
    291      12.9944      0.00000
    292      13.0432      0.00000
    293      13.0432      0.00000
    294      13.0432      0.00000
    295      13.0597      0.00000
    296      13.0597      0.00000
    297      13.0938      0.00000
    298      13.0938      0.00000
    299      13.0938      0.00000
    300      13.3637      0.00000
    301      13.3637      0.00000
    302      13.3637      0.00000
    303      13.4035      0.00000
    304      13.4035      0.00000
    305      13.5936      0.00000
    306      13.7186      0.00000
    307      13.7186      0.00000
    308      13.7186      0.00000
    309      13.9363      0.00000
    310      13.9363      0.00000
    311      14.7394      0.00000
    312      14.7394      0.00000
    313      14.7394      0.00000
    314      14.8304      0.00000
    315      14.8350      0.00000
    316      14.8350      0.00000
    317      14.8350      0.00000
    318      14.9978      0.00000
    319      14.9978      0.00000
    320      14.9978      0.00000
    321      15.3521      0.00000
    322      15.3521      0.00000
    323      15.3521      0.00000
    324      15.3687      0.00000
    325      15.3687      0.00000
    326      15.3687      0.00000
    327      15.3746      0.00000
    328      15.3923      0.00000
    329      15.3923      0.00000
    330      15.5240      0.00000
    331      15.5354      0.00000
    332      15.5354      0.00000
    333      15.5354      0.00000
    334      15.6138      0.00000
    335      15.6138      0.00000
    336      15.6138      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6202      1.00000
      2     -51.6195      1.00000
      3     -51.6179      1.00000
      4     -51.6179      1.00000
      5     -51.6171      1.00000
      6     -51.6160      1.00000
      7     -51.6146      1.00000
      8     -51.6145      1.00000
      9     -51.6145      1.00000
     10     -51.6142      1.00000
     11     -51.6141      1.00000
     12     -51.6141      1.00000
     13     -51.6106      1.00000
     14     -51.6104      1.00000
     15     -51.6101      1.00000
     16     -51.6100      1.00000
     17     -51.6100      1.00000
     18     -51.6099      1.00000
     19     -51.6097      1.00000
     20     -51.6097      1.00000
     21     -51.6090      1.00000
     22     -51.6087      1.00000
     23     -51.6085      1.00000
     24     -51.6085      1.00000
     25     -51.5987      1.00000
     26     -51.5952      1.00000
     27     -51.5952      1.00000
     28     -51.5952      1.00000
     29     -51.5886      1.00000
     30     -51.5886      1.00000
     31     -51.5884      1.00000
     32     -51.5884      1.00000
     33     -51.5884      1.00000
     34     -51.5873      1.00000
     35     -51.5873      1.00000
     36     -51.5873      1.00000
     37     -51.5595      1.00000
     38     -51.5592      1.00000
     39     -51.5592      1.00000
     40     -51.5591      1.00000
     41     -51.5589      1.00000
     42     -51.5588      1.00000
     43     -51.5581      1.00000
     44     -51.5581      1.00000
     45     -51.5581      1.00000
     46     -51.5578      1.00000
     47     -51.5578      1.00000
     48     -51.5578      1.00000
     49      -8.5681      1.00000
     50      -8.4681      1.00000
     51      -7.8893      1.00000
     52      -7.8893      1.00000
     53      -7.8112      1.00000
     54      -7.7679      1.00000
     55      -7.3039      1.00000
     56      -7.3037      1.00000
     57      -7.1930      1.00000
     58      -7.0665      1.00000
     59      -7.0665      1.00000
     60      -6.9784      1.00000
     61      -6.7225      1.00000
     62      -6.7225      1.00000
     63      -6.7015      1.00000
     64      -6.6583      1.00000
     65      -6.5790      1.00000
     66      -6.5790      1.00000
     67      -6.5790      1.00000
     68      -6.4713      1.00000
     69      -6.4440      1.00000
     70      -6.3396      1.00000
     71      -6.3396      1.00000
     72      -6.3128      1.00000
     73      -6.3128      1.00000
     74      -6.2704      1.00000
     75      -6.2485      1.00000
     76      -6.2485      1.00000
     77      -5.9234      1.00000
     78      -5.8737      1.00000
     79      -5.8116      1.00000
     80      -5.8116      1.00000
     81      -1.0934      1.00000
     82      -0.9407      1.00000
     83      -0.5540      1.00000
     84      -0.3993      1.00000
     85      -0.0052      1.00000
     86       0.1327      1.00000
     87       0.1327      1.00000
     88       0.1644      1.00000
     89       0.1924      1.00000
     90       0.1924      1.00000
     91       0.2767      1.00000
     92       0.2767      1.00000
     93       0.3288      1.00000
     94       0.3929      1.00000
     95       0.4122      1.00000
     96       0.5627      1.00000
     97       0.5627      1.00000
     98       0.9433      1.00000
     99       1.0956      1.00000
    100       1.1610      1.00000
    101       1.2570      1.00000
    102       1.2998      1.00000
    103       1.3598      1.00000
    104       1.3598      1.00000
    105       1.3751      1.00000
    106       1.5014      1.00000
    107       1.5208      1.00000
    108       1.5208      1.00000
    109       1.5300      1.00000
    110       1.5584      1.00000
    111       1.8071      1.00000
    112       1.8071      1.00000
    113       1.8132      1.00000
    114       1.8222      1.00000
    115       1.8284      1.00000
    116       1.8738      1.00000
    117       1.9061      1.00000
    118       1.9061      1.00000
    119       1.9300      1.00000
    120       2.1277      1.00000
    121       2.3156      1.00000
    122       2.3312      1.00000
    123       2.3360      1.00000
    124       2.3360      1.00000
    125       2.3548      1.00000
    126       2.3729      1.00000
    127       2.4381      1.00000
    128       2.4381      1.00000
    129       2.5811      1.00000
    130       2.6066      1.00000
    131       2.6066      1.00000
    132       2.6287      1.00000
    133       2.6438      1.00000
    134       2.6438      1.00000
    135       2.6586      1.00000
    136       2.6606      1.00000
    137       2.6606      1.00000
    138       2.6910      1.00000
    139       2.8249      1.00000
    140       2.8557      1.00000
    141       2.9554      1.00000
    142       2.9653      1.00000
    143       2.9923      1.00000
    144       2.9923      1.00000
    145       3.0806      1.00000
    146       3.0806      1.00000
    147       3.1240      1.00000
    148       3.1240      1.00000
    149       3.1558      1.00000
    150       3.1756      1.00000
    151       3.2627      1.00000
    152       3.2627      1.00000
    153       3.4479      1.00000
    154       3.4550      1.00000
    155       3.4550      1.00000
    156       3.4642      1.00000
    157       3.6127      1.00000
    158       3.7167      1.00000
    159       3.8879      1.00000
    160       3.8907      1.00000
    161       3.8907      1.00000
    162       4.0082      1.00000
    163       4.0082      1.00000
    164       4.0536      1.00000
    165       4.1388      1.00000
    166       4.1479      1.00000
    167       4.1746      1.00000
    168       4.1746      1.00000
    169       4.2795      1.00000
    170       4.2795      1.00000
    171       4.2908      1.00000
    172       4.3490      1.00000
    173       4.7819      1.00000
    174       4.7819      1.00000
    175       4.9074      1.00000
    176       4.9074      1.00000
    177       5.0940      1.00000
    178       5.1084      1.00000
    179       5.2757      1.00000
    180       5.3360      1.00000
    181       5.3505      1.00000
    182       5.3562      1.00000
    183       5.3892      1.00000
    184       5.4155      1.00000
    185       5.4310      1.00000
    186       5.4538      1.00000
    187       5.4538      1.00000
    188       5.5253      1.00000
    189       5.5343      1.00000
    190       5.5343      1.00000
    191       5.5999      1.00000
    192       5.5999      1.00000
    193       5.6204      1.00000
    194       5.6229      1.00000
    195       5.6398      1.00000
    196       5.6398      1.00000
    197       5.6563      1.00000
    198       5.6563      1.00000
    199       5.6593      1.00000
    200       5.6844      1.00000
    201       5.6851      1.00000
    202       5.6859      1.00000
    203       5.6859      1.00000
    204       5.6929      1.00000
    205       5.7485      1.00000
    206       5.7485      1.00000
    207       5.7499      1.00000
    208       5.7678      1.00000
    209       5.7993      1.00000
    210       5.7993      1.00000
    211       5.8457      1.00000
    212       5.9422      1.00000
    213       5.9784      1.00000
    214       5.9784      1.00000
    215       6.0089      1.00000
    216       6.0956      1.00000
    217       6.1318      1.00000
    218       6.1318      1.00000
    219       6.1741      1.00000
    220       6.1741      1.00000
    221       6.2663      1.00000
    222       6.2796      1.00000
    223       6.3811      1.00000
    224       6.3811      1.00000
    225       6.7210      1.06586
    226       6.7967      0.91191
    227       6.7967      0.91191
    228       6.9200      0.48591
    229       7.1550      0.04394
    230       7.1580      0.04239
    231       7.1580      0.02551
    232       7.2384      0.00680
    233       7.2613     -0.00082
    234       7.3233     -0.00142
    235       7.3352     -0.00147
    236       7.3352      0.00000
    237       7.4787      0.00000
    238       7.5188      0.00000
    239       7.5188      0.00000
    240       7.5770      0.00000
    241       7.6503      0.00000
    242       7.6503      0.00000
    243       7.6564      0.00000
    244       7.7444      0.00000
    245       7.9245      0.00000
    246       7.9245      0.00000
    247       7.9574      0.00000
    248       8.0343      0.00000
    249       8.0599      0.00000
    250       8.0599      0.00000
    251       8.1533      0.00000
    252       8.1964      0.00000
    253       8.2571      0.00000
    254       8.2571      0.00000
    255       8.3354      0.00000
    256       8.4296      0.00000
    257       9.5213      0.00000
    258       9.8356      0.00000
    259      10.0026      0.00000
    260      10.0738      0.00000
    261      10.1381      0.00000
    262      10.1381      0.00000
    263      10.4016      0.00000
    264      10.4016      0.00000
    265      10.4124      0.00000
    266      10.6264      0.00000
    267      11.1240      0.00000
    268      11.2444      0.00000
    269      11.2444      0.00000
    270      11.3026      0.00000
    271      11.4973      0.00000
    272      11.5833      0.00000
    273      11.5926      0.00000
    274      11.5926      0.00000
    275      11.8233      0.00000
    276      11.8414      0.00000
    277      11.9395      0.00000
    278      12.1357      0.00000
    279      12.1357      0.00000
    280      12.4586      0.00000
    281      12.4586      0.00000
    282      12.6830      0.00000
    283      12.7155      0.00000
    284      12.7155      0.00000
    285      12.7798      0.00000
    286      12.7864      0.00000
    287      12.8315      0.00000
    288      12.8315      0.00000
    289      12.9435      0.00000
    290      12.9435      0.00000
    291      12.9974      0.00000
    292      13.0211      0.00000
    293      13.1086      0.00000
    294      13.1086      0.00000
    295      13.1479      0.00000
    296      13.2098      0.00000
    297      13.2098      0.00000
    298      13.2712      0.00000
    299      13.2760      0.00000
    300      13.3056      0.00000
    301      13.3857      0.00000
    302      13.4435      0.00000
    303      13.6192      0.00000
    304      13.6287      0.00000
    305      13.6460      0.00000
    306      13.7866      0.00000
    307      13.7866      0.00000
    308      13.9049      0.00000
    309      13.9218      0.00000
    310      13.9391      0.00000
    311      13.9733      0.00000
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    313      14.2207      0.00000
    314      14.2207      0.00000
    315      14.2963      0.00000
    316      14.3085      0.00000
    317      14.4140      0.00000
    318      14.5013      0.00000
    319      14.5013      0.00000
    320      14.6938      0.00000
    321      14.6938      0.00000
    322      14.9520      0.00000
    323      14.9643      0.00000
    324      14.9850      0.00000
    325      14.9850      0.00000
    326      15.1810      0.00000
    327      15.1810      0.00000
    328      15.1944      0.00000
    329      15.2635      0.00000
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    331      15.3306      0.00000
    332      15.3306      0.00000
    333      15.4387      0.00000
    334      15.4523      0.00000
    335      15.4953      0.00000
    336      15.5017      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6195      1.00000
      2     -51.6195      1.00000
      3     -51.6194      1.00000
      4     -51.6179      1.00000
      5     -51.6157      1.00000
      6     -51.6157      1.00000
      7     -51.6154      1.00000
      8     -51.6147      1.00000
      9     -51.6145      1.00000
     10     -51.6145      1.00000
     11     -51.6140      1.00000
     12     -51.6139      1.00000
     13     -51.6104      1.00000
     14     -51.6104      1.00000
     15     -51.6103      1.00000
     16     -51.6102      1.00000
     17     -51.6100      1.00000
     18     -51.6100      1.00000
     19     -51.6095      1.00000
     20     -51.6094      1.00000
     21     -51.6090      1.00000
     22     -51.6090      1.00000
     23     -51.6086      1.00000
     24     -51.6084      1.00000
     25     -51.5987      1.00000
     26     -51.5952      1.00000
     27     -51.5952      1.00000
     28     -51.5952      1.00000
     29     -51.5886      1.00000
     30     -51.5886      1.00000
     31     -51.5884      1.00000
     32     -51.5884      1.00000
     33     -51.5884      1.00000
     34     -51.5873      1.00000
     35     -51.5873      1.00000
     36     -51.5873      1.00000
     37     -51.5595      1.00000
     38     -51.5593      1.00000
     39     -51.5591      1.00000
     40     -51.5591      1.00000
     41     -51.5590      1.00000
     42     -51.5589      1.00000
     43     -51.5581      1.00000
     44     -51.5581      1.00000
     45     -51.5581      1.00000
     46     -51.5578      1.00000
     47     -51.5578      1.00000
     48     -51.5578      1.00000
     49      -8.3842      1.00000
     50      -8.3003      1.00000
     51      -8.3003      1.00000
     52      -8.2234      1.00000
     53      -7.5106      1.00000
     54      -7.5106      1.00000
     55      -7.4951      1.00000
     56      -7.4946      1.00000
     57      -7.0968      1.00000
     58      -7.0968      1.00000
     59      -7.0753      1.00000
     60      -6.8640      1.00000
     61      -6.6290      1.00000
     62      -6.6290      1.00000
     63      -6.6196      1.00000
     64      -6.6131      1.00000
     65      -6.5932      1.00000
     66      -6.5895      1.00000
     67      -6.5411      1.00000
     68      -6.5411      1.00000
     69      -6.4314      1.00000
     70      -6.4314      1.00000
     71      -6.3437      1.00000
     72      -6.3395      1.00000
     73      -6.3347      1.00000
     74      -6.3128      1.00000
     75      -6.2458      1.00000
     76      -6.2458      1.00000
     77      -5.9110      1.00000
     78      -5.8697      1.00000
     79      -5.8697      1.00000
     80      -5.8070      1.00000
     81      -0.7358      1.00000
     82      -0.7337      1.00000
     83      -0.7337      1.00000
     84      -0.5236      1.00000
     85      -0.3067      1.00000
     86      -0.2732      1.00000
     87      -0.2732      1.00000
     88       0.3003      1.00000
     89       0.3170      1.00000
     90       0.3235      1.00000
     91       0.3235      1.00000
     92       0.4262      1.00000
     93       0.6386      1.00000
     94       0.6820      1.00000
     95       0.7302      1.00000
     96       0.7302      1.00000
     97       0.8677      1.00000
     98       0.9435      1.00000
     99       0.9435      1.00000
    100       0.9662      1.00000
    101       1.1287      1.00000
    102       1.1495      1.00000
    103       1.1495      1.00000
    104       1.1510      1.00000
    105       1.2011      1.00000
    106       1.2011      1.00000
    107       1.3195      1.00000
    108       1.3271      1.00000
    109       1.3271      1.00000
    110       1.3409      1.00000
    111       1.4452      1.00000
    112       1.6268      1.00000
    113       1.9629      1.00000
    114       1.9667      1.00000
    115       1.9667      1.00000
    116       1.9982      1.00000
    117       2.0284      1.00000
    118       2.0392      1.00000
    119       2.0392      1.00000
    120       2.1666      1.00000
    121       2.2976      1.00000
    122       2.3070      1.00000
    123       2.3070      1.00000
    124       2.4718      1.00000
    125       2.5436      1.00000
    126       2.5545      1.00000
    127       2.5773      1.00000
    128       2.5773      1.00000
    129       2.6044      1.00000
    130       2.6933      1.00000
    131       2.6933      1.00000
    132       2.7163      1.00000
    133       2.7343      1.00000
    134       2.7343      1.00000
    135       2.7362      1.00000
    136       2.7377      1.00000
    137       2.7592      1.00000
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    139       2.7890      1.00000
    140       2.7890      1.00000
    141       2.7993      1.00000
    142       2.8779      1.00000
    143       2.9027      1.00000
    144       2.9027      1.00000
    145       2.9453      1.00000
    146       2.9453      1.00000
    147       3.0448      1.00000
    148       3.0610      1.00000
    149       3.1015      1.00000
    150       3.1358      1.00000
    151       3.2206      1.00000
    152       3.2206      1.00000
    153       3.3268      1.00000
    154       3.4601      1.00000
    155       3.4601      1.00000
    156       3.6557      1.00000
    157       3.7419      1.00000
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    159       3.8862      1.00000
    160       3.9224      1.00000
    161       3.9480      1.00000
    162       4.0281      1.00000
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    183       5.3192      1.00000
    184       5.4148      1.00000
    185       5.4151      1.00000
    186       5.4700      1.00000
    187       5.4875      1.00000
    188       5.4875      1.00000
    189       5.5842      1.00000
    190       5.5875      1.00000
    191       5.5985      1.00000
    192       5.5985      1.00000
    193       5.5999      1.00000
    194       5.6167      1.00000
    195       5.6167      1.00000
    196       5.6456      1.00000
    197       5.6600      1.00000
    198       5.6635      1.00000
    199       5.6713      1.00000
    200       5.6713      1.00000
    201       5.6862      1.00000
    202       5.6862      1.00000
    203       5.6867      1.00000
    204       5.7023      1.00000
    205       5.7052      1.00000
    206       5.7196      1.00000
    207       5.7241      1.00000
    208       5.7241      1.00000
    209       5.7542      1.00000
    210       5.8830      1.00000
    211       5.9215      1.00000
    212       5.9215      1.00000
    213       5.9416      1.00000
    214       5.9585      1.00000
    215       5.9590      1.00000
    216       5.9590      1.00000
    217       6.0013      1.00000
    218       6.0013      1.00000
    219       6.0266      1.00000
    220       6.0441      1.00000
    221       6.2223      1.00000
    222       6.2223      1.00000
    223       6.2358      1.00000
    224       6.4115      1.00000
    225       7.1151      0.33268
    226       7.1726      0.12510
    227       7.1726      0.12510
    228       7.2225     -0.03674
    229       7.2285      0.00369
    230       7.2285      0.00398
    231       7.3728     -0.02945
    232       7.3946     -0.01803
    233       7.4389     -0.00495
    234       7.4670     -0.00355
    235       7.4670     -0.00316
    236       7.5000      0.00000
    237       7.5883      0.00000
    238       7.5926      0.00000
    239       7.5959      0.00000
    240       7.5959      0.00000
    241       7.6778      0.00000
    242       7.6833      0.00000
    243       7.7065      0.00000
    244       7.7065      0.00000
    245       7.7121      0.00000
    246       7.7277      0.00000
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    248       7.7351      0.00000
    249       7.8046      0.00000
    250       7.8840      0.00000
    251       7.8840      0.00000
    252       8.0264      0.00000
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    255       8.2787      0.00000
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    257      10.0154      0.00000
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    259      10.1119      0.00000
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    265      10.5994      0.00000
    266      10.6521      0.00000
    267      10.7199      0.00000
    268      10.7199      0.00000
    269      10.8841      0.00000
    270      10.9691      0.00000
    271      11.0880      0.00000
    272      11.0880      0.00000
    273      11.2708      0.00000
    274      11.2708      0.00000
    275      11.4817      0.00000
    276      11.8655      0.00000
    277      11.8929      0.00000
    278      12.1283      0.00000
    279      12.1283      0.00000
    280      12.3076      0.00000
    281      12.3076      0.00000
    282      12.3199      0.00000
    283      12.5530      0.00000
    284      12.6014      0.00000
    285      12.8037      0.00000
    286      12.8342      0.00000
    287      12.8342      0.00000
    288      12.8815      0.00000
    289      12.8954      0.00000
    290      12.8954      0.00000
    291      12.9850      0.00000
    292      13.0240      0.00000
    293      13.1405      0.00000
    294      13.2073      0.00000
    295      13.3066      0.00000
    296      13.3247      0.00000
    297      13.3247      0.00000
    298      13.3947      0.00000
    299      13.3947      0.00000
    300      13.3953      0.00000
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    303      13.4963      0.00000
    304      13.5308      0.00000
    305      13.7000      0.00000
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    307      13.7844      0.00000
    308      13.8045      0.00000
    309      13.8263      0.00000
    310      13.8263      0.00000
    311      13.9843      0.00000
    312      14.0934      0.00000
    313      14.3352      0.00000
    314      14.3352      0.00000
    315      14.3949      0.00000
    316      14.5977      0.00000
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    318      14.6850      0.00000
    319      14.8884      0.00000
    320      14.9429      0.00000
    321      15.0333      0.00000
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    324      15.1336      0.00000
    325      15.1336      0.00000
    326      15.1876      0.00000
    327      15.2766      0.00000
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    329      15.4147      0.00000
    330      15.4270      0.00000
    331      15.5260      0.00000
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    333      15.5937      0.00000
    334      15.5937      0.00000
    335      15.6838      0.00000
    336      15.8079      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6195      1.00000
      2     -51.6195      1.00000
      3     -51.6195      1.00000
      4     -51.6176      1.00000
      5     -51.6154      1.00000
      6     -51.6154      1.00000
      7     -51.6154      1.00000
      8     -51.6147      1.00000
      9     -51.6147      1.00000
     10     -51.6147      1.00000
     11     -51.6140      1.00000
     12     -51.6140      1.00000
     13     -51.6104      1.00000
     14     -51.6104      1.00000
     15     -51.6104      1.00000
     16     -51.6101      1.00000
     17     -51.6101      1.00000
     18     -51.6101      1.00000
     19     -51.6094      1.00000
     20     -51.6094      1.00000
     21     -51.6089      1.00000
     22     -51.6089      1.00000
     23     -51.6089      1.00000
     24     -51.6082      1.00000
     25     -51.5987      1.00000
     26     -51.5952      1.00000
     27     -51.5952      1.00000
     28     -51.5952      1.00000
     29     -51.5886      1.00000
     30     -51.5886      1.00000
     31     -51.5884      1.00000
     32     -51.5884      1.00000
     33     -51.5884      1.00000
     34     -51.5873      1.00000
     35     -51.5873      1.00000
     36     -51.5873      1.00000
     37     -51.5596      1.00000
     38     -51.5591      1.00000
     39     -51.5591      1.00000
     40     -51.5591      1.00000
     41     -51.5590      1.00000
     42     -51.5590      1.00000
     43     -51.5581      1.00000
     44     -51.5581      1.00000
     45     -51.5581      1.00000
     46     -51.5578      1.00000
     47     -51.5578      1.00000
     48     -51.5578      1.00000
     49      -8.2964      1.00000
     50      -8.2239      1.00000
     51      -8.2239      1.00000
     52      -8.2239      1.00000
     53      -7.7660      1.00000
     54      -7.7660      1.00000
     55      -7.7660      1.00000
     56      -7.5501      1.00000
     57      -6.8083      1.00000
     58      -6.8083      1.00000
     59      -6.8083      1.00000
     60      -6.7295      1.00000
     61      -6.6072      1.00000
     62      -6.6072      1.00000
     63      -6.6045      1.00000
     64      -6.6045      1.00000
     65      -6.6045      1.00000
     66      -6.5614      1.00000
     67      -6.5614      1.00000
     68      -6.5614      1.00000
     69      -6.4275      1.00000
     70      -6.4275      1.00000
     71      -6.4275      1.00000
     72      -6.3569      1.00000
     73      -6.3569      1.00000
     74      -6.3470      1.00000
     75      -6.3470      1.00000
     76      -6.3470      1.00000
     77      -5.8864      1.00000
     78      -5.8864      1.00000
     79      -5.8864      1.00000
     80      -5.8715      1.00000
     81      -0.6417      1.00000
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     84      -0.5700      1.00000
     85      -0.3783      1.00000
     86      -0.3783      1.00000
     87      -0.3783      1.00000
     88       0.4178      1.00000
     89       0.4695      1.00000
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     91       0.4695      1.00000
     92       0.4853      1.00000
     93       0.4853      1.00000
     94       0.4853      1.00000
     95       0.5630      1.00000
     96       0.5630      1.00000
     97       0.9380      1.00000
     98       0.9380      1.00000
     99       0.9815      1.00000
    100       0.9815      1.00000
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    102       1.0581      1.00000
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    105       1.2230      1.00000
    106       1.2230      1.00000
    107       1.2230      1.00000
    108       1.3748      1.00000
    109       1.7256      1.00000
    110       1.7256      1.00000
    111       1.7256      1.00000
    112       1.8387      1.00000
    113       1.8976      1.00000
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    115       1.8976      1.00000
    116       1.9821      1.00000
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    124       2.4601      1.00000
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    126       2.4601      1.00000
    127       2.5596      1.00000
    128       2.5796      1.00000
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    130       2.5858      1.00000
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    133       2.5870      1.00000
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    135       2.5870      1.00000
    136       2.6261      1.00000
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    138       2.6420      1.00000
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    141       2.8084      1.00000
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    148       3.0517      1.00000
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    160       3.8040      1.00000
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    165       4.4890      1.00000
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    174       4.9768      1.00000
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    177       5.1641      1.00000
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    182       5.2211      1.00000
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    184       5.2211      1.00000
    185       5.3459      1.00000
    186       5.3459      1.00000
    187       5.3459      1.00000
    188       5.3679      1.00000
    189       5.5313      1.00000
    190       5.5313      1.00000
    191       5.5313      1.00000
    192       5.5988      1.00000
    193       5.5988      1.00000
    194       5.5988      1.00000
    195       5.6018      1.00000
    196       5.6379      1.00000
    197       5.6379      1.00000
    198       5.6434      1.00000
    199       5.6434      1.00000
    200       5.6434      1.00000
    201       5.6574      1.00000
    202       5.6584      1.00000
    203       5.6584      1.00000
    204       5.6584      1.00000
    205       5.7664      1.00000
    206       5.7664      1.00000
    207       5.7742      1.00000
    208       5.7742      1.00000
    209       5.7742      1.00000
    210       5.9113      1.00000
    211       5.9113      1.00000
    212       5.9113      1.00000
    213       5.9488      1.00000
    214       5.9488      1.00000
    215       5.9488      1.00000
    216       5.9599      1.00000
    217       5.9599      1.00000
    218       5.9599      1.00000
    219       6.0425      1.00000
    220       6.0425      1.00000
    221       6.0425      1.00000
    222       6.0476      1.00000
    223       6.0476      1.00000
    224       6.0862      1.00000
    225       7.0911      0.29736
    226       7.0911      0.22774
    227       7.0911      0.22774
    228       7.3181     -0.07461
    229       7.3181     -0.02640
    230       7.3181     -0.02600
    231       7.3707     -0.02808
    232       7.4512     -0.02760
    233       7.4512     -0.00536
    234       7.4512     -0.00378
    235       7.4862     -0.00398
    236       7.4862      0.00000
    237       7.5505      0.00000
    238       7.5505      0.00000
    239       7.5656      0.00000
    240       7.5656      0.00000
    241       7.5656      0.00000
    242       7.7717      0.00000
    243       7.7717      0.00000
    244       7.7717      0.00000
    245       7.8360      0.00000
    246       7.9401      0.00000
    247       7.9401      0.00000
    248       7.9401      0.00000
    249       8.1078      0.00000
    250       8.1078      0.00000
    251       8.1441      0.00000
    252       8.1441      0.00000
    253       8.1441      0.00000
    254       8.3734      0.00000
    255       8.3734      0.00000
    256       8.3734      0.00000
    257       9.4928      0.00000
    258       9.4928      0.00000
    259       9.4928      0.00000
    260       9.6666      0.00000
    261      10.2140      0.00000
    262      10.2140      0.00000
    263      10.2140      0.00000
    264      10.2733      0.00000
    265      10.2733      0.00000
    266      10.2733      0.00000
    267      10.3069      0.00000
    268      10.3069      0.00000
    269      10.9145      0.00000
    270      10.9145      0.00000
    271      10.9145      0.00000
    272      11.0175      0.00000
    273      11.5673      0.00000
    274      11.5673      0.00000
    275      11.5673      0.00000
    276      11.7145      0.00000
    277      11.7145      0.00000
    278      11.7145      0.00000
    279      11.8794      0.00000
    280      11.8794      0.00000
    281      11.9136      0.00000
    282      11.9752      0.00000
    283      11.9752      0.00000
    284      11.9752      0.00000
    285      12.3618      0.00000
    286      12.3618      0.00000
    287      12.3618      0.00000
    288      12.4275      0.00000
    289      12.8183      0.00000
    290      12.8183      0.00000
    291      12.8183      0.00000
    292      13.4052      0.00000
    293      13.5434      0.00000
    294      13.5434      0.00000
    295      13.5434      0.00000
    296      13.5645      0.00000
    297      13.5645      0.00000
    298      13.5645      0.00000
    299      13.6368      0.00000
    300      13.6368      0.00000
    301      13.6368      0.00000
    302      13.9309      0.00000
    303      13.9309      0.00000
    304      14.0149      0.00000
    305      14.0149      0.00000
    306      14.0432      0.00000
    307      14.0432      0.00000
    308      14.0432      0.00000
    309      14.6512      0.00000
    310      14.6512      0.00000
    311      14.6512      0.00000
    312      14.7684      0.00000
    313      14.7684      0.00000
    314      14.7684      0.00000
    315      14.7732      0.00000
    316      14.7732      0.00000
    317      14.7732      0.00000
    318      14.8368      0.00000
    319      14.9830      0.00000
    320      14.9900      0.00000
    321      14.9900      0.00000
    322      15.0745      0.00000
    323      15.0745      0.00000
    324      15.0745      0.00000
    325      15.4140      0.00000
    326      15.4140      0.00000
    327      15.4140      0.00000
    328      15.6554      0.00000
    329      15.6554      0.00000
    330      15.6554      0.00000
    331      15.6613      0.00000
    332      15.6613      0.00000
    333      15.7723      0.00000
    334      15.9054      0.00000
    335      15.9054      0.00000
    336      15.9054      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6201      1.00000
      2     -51.6171      1.00000
      3     -51.6171      1.00000
      4     -51.6171      1.00000
      5     -51.6164      1.00000
      6     -51.6164      1.00000
      7     -51.6136      1.00000
      8     -51.6136      1.00000
      9     -51.6136      1.00000
     10     -51.6134      1.00000
     11     -51.6134      1.00000
     12     -51.6134      1.00000
     13     -51.6094      1.00000
     14     -51.6094      1.00000
     15     -51.6089      1.00000
     16     -51.6089      1.00000
     17     -51.6089      1.00000
     18     -51.6087      1.00000
     19     -51.6087      1.00000
     20     -51.6087      1.00000
     21     -51.6081      1.00000
     22     -51.6073      1.00000
     23     -51.6073      1.00000
     24     -51.6073      1.00000
     25     -51.5961      1.00000
     26     -51.5926      1.00000
     27     -51.5926      1.00000
     28     -51.5926      1.00000
     29     -51.5858      1.00000
     30     -51.5858      1.00000
     31     -51.5855      1.00000
     32     -51.5855      1.00000
     33     -51.5855      1.00000
     34     -51.5845      1.00000
     35     -51.5845      1.00000
     36     -51.5845      1.00000
     37     -51.5584      1.00000
     38     -51.5583      1.00000
     39     -51.5583      1.00000
     40     -51.5583      1.00000
     41     -51.5578      1.00000
     42     -51.5578      1.00000
     43     -51.5571      1.00000
     44     -51.5571      1.00000
     45     -51.5571      1.00000
     46     -51.5568      1.00000
     47     -51.5568      1.00000
     48     -51.5568      1.00000
     49      -8.7716      1.00000
     50      -7.9170      1.00000
     51      -7.9170      1.00000
     52      -7.9170      1.00000
     53      -7.8371      1.00000
     54      -7.8167      1.00000
     55      -7.8167      1.00000
     56      -7.1789      1.00000
     57      -6.9414      1.00000
     58      -6.9414      1.00000
     59      -6.8308      1.00000
     60      -6.8308      1.00000
     61      -6.8308      1.00000
     62      -6.7784      1.00000
     63      -6.7784      1.00000
     64      -6.7784      1.00000
     65      -6.7262      1.00000
     66      -6.7262      1.00000
     67      -6.7262      1.00000
     68      -6.4210      1.00000
     69      -6.4210      1.00000
     70      -6.4210      1.00000
     71      -6.3322      1.00000
     72      -6.3322      1.00000
     73      -6.3322      1.00000
     74      -6.1729      1.00000
     75      -6.1729      1.00000
     76      -6.1729      1.00000
     77      -6.0301      1.00000
     78      -5.7939      1.00000
     79      -5.7939      1.00000
     80      -5.7939      1.00000
     81      -1.5892      1.00000
     82      -0.7825      1.00000
     83      -0.2558      1.00000
     84      -0.2558      1.00000
     85      -0.2558      1.00000
     86      -0.0104      1.00000
     87      -0.0104      1.00000
     88       0.1797      1.00000
     89       0.1797      1.00000
     90       0.1797      1.00000
     91       0.3390      1.00000
     92       0.5163      1.00000
     93       0.5163      1.00000
     94       0.5657      1.00000
     95       0.5657      1.00000
     96       0.5657      1.00000
     97       0.9920      1.00000
     98       0.9920      1.00000
     99       1.0914      1.00000
    100       1.0914      1.00000
    101       1.0914      1.00000
    102       1.1382      1.00000
    103       1.1382      1.00000
    104       1.1382      1.00000
    105       1.4843      1.00000
    106       1.7874      1.00000
    107       1.7874      1.00000
    108       1.7874      1.00000
    109       1.8662      1.00000
    110       1.9077      1.00000
    111       1.9077      1.00000
    112       1.9480      1.00000
    113       1.9480      1.00000
    114       1.9480      1.00000
    115       1.9581      1.00000
    116       1.9581      1.00000
    117       1.9581      1.00000
    118       1.9903      1.00000
    119       1.9903      1.00000
    120       2.0209      1.00000
    121       2.0776      1.00000
    122       2.0776      1.00000
    123       2.0776      1.00000
    124       2.0964      1.00000
    125       2.0964      1.00000
    126       2.0964      1.00000
    127       2.2810      1.00000
    128       2.2810      1.00000
    129       2.2810      1.00000
    130       2.3561      1.00000
    131       2.3561      1.00000
    132       2.5149      1.00000
    133       2.5149      1.00000
    134       2.5149      1.00000
    135       2.5299      1.00000
    136       2.5299      1.00000
    137       2.8846      1.00000
    138       2.9386      1.00000
    139       2.9386      1.00000
    140       2.9386      1.00000
    141       2.9562      1.00000
    142       2.9562      1.00000
    143       2.9562      1.00000
    144       3.0179      1.00000
    145       3.0179      1.00000
    146       3.0179      1.00000
    147       3.0402      1.00000
    148       3.0402      1.00000
    149       3.0402      1.00000
    150       3.0727      1.00000
    151       3.0727      1.00000
    152       3.2458      1.00000
    153       3.2458      1.00000
    154       3.2458      1.00000
    155       3.5370      1.00000
    156       3.5370      1.00000
    157       3.5370      1.00000
    158       3.6230      1.00000
    159       3.9296      1.00000
    160       3.9296      1.00000
    161       3.9296      1.00000
    162       4.0946      1.00000
    163       4.0946      1.00000
    164       4.0946      1.00000
    165       4.2347      1.00000
    166       4.2347      1.00000
    167       4.2347      1.00000
    168       4.4525      1.00000
    169       4.4525      1.00000
    170       4.4525      1.00000
    171       4.7367      1.00000
    172       4.7367      1.00000
    173       4.7367      1.00000
    174       4.7850      1.00000
    175       4.7860      1.00000
    176       4.7860      1.00000
    177       5.1154      1.00000
    178       5.1154      1.00000
    179       5.1537      1.00000
    180       5.1537      1.00000
    181       5.1537      1.00000
    182       5.3317      1.00000
    183       5.3317      1.00000
    184       5.3317      1.00000
    185       5.3687      1.00000
    186       5.6142      1.00000
    187       5.6142      1.00000
    188       5.6142      1.00000
    189       5.6303      1.00000
    190       5.6303      1.00000
    191       5.6303      1.00000
    192       5.6343      1.00000
    193       5.6343      1.00000
    194       5.6343      1.00000
    195       5.6604      1.00000
    196       5.6604      1.00000
    197       5.6604      1.00000
    198       5.6670      1.00000
    199       5.6670      1.00000
    200       5.6670      1.00000
    201       5.6980      1.00000
    202       5.6980      1.00000
    203       5.7080      1.00000
    204       5.7685      1.00000
    205       5.7685      1.00000
    206       5.7685      1.00000
    207       5.7787      1.00000
    208       5.7787      1.00000
    209       5.7787      1.00000
    210       5.8714      1.00000
    211       5.8714      1.00000
    212       5.8714      1.00000
    213       6.0338      1.00000
    214       6.0338      1.00000
    215       6.0364      1.00000
    216       6.1477      1.00000
    217       6.1477      1.00000
    218       6.1477      1.00000
    219       6.2980      1.00000
    220       6.2980      1.00000
    221       6.2980      1.00000
    222       6.3759      1.00000
    223       6.3759      1.00000
    224       6.3759      1.00000
    225       6.5520      1.16218
    226       6.5520      1.22138
    227       6.5520      1.22138
    228       6.6050      1.19100
    229       6.6050      0.87206
    230       6.6050      0.86793
    231       6.7185      0.51290
    232       6.7185      0.39511
    233       6.9095      0.03969
    234       6.9095      0.03125
    235       6.9095      0.02949
    236       7.0109      0.00000
    237       7.9891      0.00000
    238       7.9891      0.00000
    239       7.9891      0.00000
    240       7.9902      0.00000
    241       7.9902      0.00000
    242       7.9902      0.00000
    243       8.0797      0.00000
    244       8.0993      0.00000
    245       8.0993      0.00000
    246       8.0993      0.00000
    247       8.1483      0.00000
    248       8.1483      0.00000
    249       8.2377      0.00000
    250       8.2377      0.00000
    251       8.2377      0.00000
    252       8.4352      0.00000
    253       8.4352      0.00000
    254       8.4619      0.00000
    255       8.4619      0.00000
    256       8.4619      0.00000
    257       8.8972      0.00000
    258       9.0788      0.00000
    259       9.0788      0.00000
    260       9.0788      0.00000
    261       9.7667      0.00000
    262      10.8734      0.00000
    263      10.8734      0.00000
    264      10.9362      0.00000
    265      10.9362      0.00000
    266      10.9362      0.00000
    267      11.2633      0.00000
    268      11.2633      0.00000
    269      11.2914      0.00000
    270      11.2914      0.00000
    271      11.2914      0.00000
    272      11.3452      0.00000
    273      11.6511      0.00000
    274      11.6511      0.00000
    275      11.6511      0.00000
    276      11.9871      0.00000
    277      11.9871      0.00000
    278      11.9871      0.00000
    279      12.3657      0.00000
    280      12.4632      0.00000
    281      12.4632      0.00000
    282      12.4632      0.00000
    283      12.5041      0.00000
    284      12.7019      0.00000
    285      12.7019      0.00000
    286      12.7019      0.00000
    287      12.7763      0.00000
    288      12.7763      0.00000
    289      12.9947      0.00000
    290      12.9947      0.00000
    291      12.9947      0.00000
    292      13.0434      0.00000
    293      13.0434      0.00000
    294      13.0434      0.00000
    295      13.0600      0.00000
    296      13.0600      0.00000
    297      13.0941      0.00000
    298      13.0941      0.00000
    299      13.0941      0.00000
    300      13.3643      0.00000
    301      13.3643      0.00000
    302      13.3643      0.00000
    303      13.4039      0.00000
    304      13.4039      0.00000
    305      13.5939      0.00000
    306      13.7188      0.00000
    307      13.7188      0.00000
    308      13.7188      0.00000
    309      13.9366      0.00000
    310      13.9366      0.00000
    311      14.7397      0.00000
    312      14.7397      0.00000
    313      14.7397      0.00000
    314      14.8308      0.00000
    315      14.8352      0.00000
    316      14.8352      0.00000
    317      14.8352      0.00000
    318      14.9980      0.00000
    319      14.9980      0.00000
    320      14.9980      0.00000
    321      15.3524      0.00000
    322      15.3524      0.00000
    323      15.3524      0.00000
    324      15.3689      0.00000
    325      15.3689      0.00000
    326      15.3689      0.00000
    327      15.3747      0.00000
    328      15.3924      0.00000
    329      15.3924      0.00000
    330      15.5240      0.00000
    331      15.5357      0.00000
    332      15.5357      0.00000
    333      15.5357      0.00000
    334      15.6140      0.00000
    335      15.6140      0.00000
    336      15.6140      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6194      1.00000
      2     -51.6187      1.00000
      3     -51.6171      1.00000
      4     -51.6171      1.00000
      5     -51.6164      1.00000
      6     -51.6152      1.00000
      7     -51.6138      1.00000
      8     -51.6137      1.00000
      9     -51.6137      1.00000
     10     -51.6134      1.00000
     11     -51.6133      1.00000
     12     -51.6133      1.00000
     13     -51.6094      1.00000
     14     -51.6093      1.00000
     15     -51.6089      1.00000
     16     -51.6089      1.00000
     17     -51.6089      1.00000
     18     -51.6088      1.00000
     19     -51.6086      1.00000
     20     -51.6086      1.00000
     21     -51.6078      1.00000
     22     -51.6075      1.00000
     23     -51.6074      1.00000
     24     -51.6074      1.00000
     25     -51.5961      1.00000
     26     -51.5926      1.00000
     27     -51.5926      1.00000
     28     -51.5926      1.00000
     29     -51.5858      1.00000
     30     -51.5858      1.00000
     31     -51.5855      1.00000
     32     -51.5855      1.00000
     33     -51.5855      1.00000
     34     -51.5845      1.00000
     35     -51.5845      1.00000
     36     -51.5845      1.00000
     37     -51.5585      1.00000
     38     -51.5583      1.00000
     39     -51.5583      1.00000
     40     -51.5581      1.00000
     41     -51.5579      1.00000
     42     -51.5578      1.00000
     43     -51.5571      1.00000
     44     -51.5571      1.00000
     45     -51.5571      1.00000
     46     -51.5568      1.00000
     47     -51.5568      1.00000
     48     -51.5568      1.00000
     49      -8.5680      1.00000
     50      -8.4680      1.00000
     51      -7.8893      1.00000
     52      -7.8893      1.00000
     53      -7.8111      1.00000
     54      -7.7679      1.00000
     55      -7.3039      1.00000
     56      -7.3037      1.00000
     57      -7.1929      1.00000
     58      -7.0664      1.00000
     59      -7.0664      1.00000
     60      -6.9783      1.00000
     61      -6.7224      1.00000
     62      -6.7224      1.00000
     63      -6.7014      1.00000
     64      -6.6582      1.00000
     65      -6.5790      1.00000
     66      -6.5790      1.00000
     67      -6.5789      1.00000
     68      -6.4712      1.00000
     69      -6.4440      1.00000
     70      -6.3395      1.00000
     71      -6.3395      1.00000
     72      -6.3127      1.00000
     73      -6.3127      1.00000
     74      -6.2704      1.00000
     75      -6.2485      1.00000
     76      -6.2485      1.00000
     77      -5.9235      1.00000
     78      -5.8737      1.00000
     79      -5.8117      1.00000
     80      -5.8117      1.00000
     81      -1.0931      1.00000
     82      -0.9405      1.00000
     83      -0.5537      1.00000
     84      -0.3990      1.00000
     85      -0.0049      1.00000
     86       0.1330      1.00000
     87       0.1330      1.00000
     88       0.1645      1.00000
     89       0.1925      1.00000
     90       0.1925      1.00000
     91       0.2768      1.00000
     92       0.2768      1.00000
     93       0.3289      1.00000
     94       0.3930      1.00000
     95       0.4123      1.00000
     96       0.5629      1.00000
     97       0.5629      1.00000
     98       0.9435      1.00000
     99       1.0958      1.00000
    100       1.1612      1.00000
    101       1.2572      1.00000
    102       1.3000      1.00000
    103       1.3601      1.00000
    104       1.3601      1.00000
    105       1.3754      1.00000
    106       1.5017      1.00000
    107       1.5210      1.00000
    108       1.5210      1.00000
    109       1.5303      1.00000
    110       1.5586      1.00000
    111       1.8074      1.00000
    112       1.8074      1.00000
    113       1.8134      1.00000
    114       1.8225      1.00000
    115       1.8287      1.00000
    116       1.8740      1.00000
    117       1.9063      1.00000
    118       1.9063      1.00000
    119       1.9302      1.00000
    120       2.1280      1.00000
    121       2.3163      1.00000
    122       2.3316      1.00000
    123       2.3364      1.00000
    124       2.3364      1.00000
    125       2.3555      1.00000
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    228       6.9210      0.48117
    229       7.1565      0.04284
    230       7.1590      0.04156
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    232       7.2394      0.00652
    233       7.2634     -0.00084
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    235       7.3369     -0.00145
    236       7.3369      0.00000
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    266      10.6268      0.00000
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    270      11.3031      0.00000
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    292      13.0214      0.00000
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    296      13.2100      0.00000
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    333      15.4390      0.00000
    334      15.4525      0.00000
    335      15.4955      0.00000
    336      15.4964      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
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      2     -51.6187      1.00000
      3     -51.6186      1.00000
      4     -51.6171      1.00000
      5     -51.6149      1.00000
      6     -51.6149      1.00000
      7     -51.6146      1.00000
      8     -51.6139      1.00000
      9     -51.6137      1.00000
     10     -51.6137      1.00000
     11     -51.6132      1.00000
     12     -51.6131      1.00000
     13     -51.6093      1.00000
     14     -51.6093      1.00000
     15     -51.6092      1.00000
     16     -51.6091      1.00000
     17     -51.6089      1.00000
     18     -51.6089      1.00000
     19     -51.6084      1.00000
     20     -51.6083      1.00000
     21     -51.6078      1.00000
     22     -51.6078      1.00000
     23     -51.6074      1.00000
     24     -51.6073      1.00000
     25     -51.5961      1.00000
     26     -51.5926      1.00000
     27     -51.5926      1.00000
     28     -51.5926      1.00000
     29     -51.5858      1.00000
     30     -51.5858      1.00000
     31     -51.5855      1.00000
     32     -51.5855      1.00000
     33     -51.5855      1.00000
     34     -51.5845      1.00000
     35     -51.5845      1.00000
     36     -51.5845      1.00000
     37     -51.5586      1.00000
     38     -51.5583      1.00000
     39     -51.5581      1.00000
     40     -51.5581      1.00000
     41     -51.5580      1.00000
     42     -51.5579      1.00000
     43     -51.5571      1.00000
     44     -51.5571      1.00000
     45     -51.5571      1.00000
     46     -51.5568      1.00000
     47     -51.5568      1.00000
     48     -51.5568      1.00000
     49      -8.3841      1.00000
     50      -8.3003      1.00000
     51      -8.3003      1.00000
     52      -8.2233      1.00000
     53      -7.5105      1.00000
     54      -7.5105      1.00000
     55      -7.4950      1.00000
     56      -7.4945      1.00000
     57      -7.0967      1.00000
     58      -7.0967      1.00000
     59      -7.0752      1.00000
     60      -6.8639      1.00000
     61      -6.6289      1.00000
     62      -6.6289      1.00000
     63      -6.6195      1.00000
     64      -6.6130      1.00000
     65      -6.5931      1.00000
     66      -6.5895      1.00000
     67      -6.5410      1.00000
     68      -6.5410      1.00000
     69      -6.4313      1.00000
     70      -6.4313      1.00000
     71      -6.3437      1.00000
     72      -6.3395      1.00000
     73      -6.3346      1.00000
     74      -6.3127      1.00000
     75      -6.2457      1.00000
     76      -6.2457      1.00000
     77      -5.9110      1.00000
     78      -5.8697      1.00000
     79      -5.8697      1.00000
     80      -5.8071      1.00000
     81      -0.7355      1.00000
     82      -0.7335      1.00000
     83      -0.7335      1.00000
     84      -0.5234      1.00000
     85      -0.3064      1.00000
     86      -0.2730      1.00000
     87      -0.2730      1.00000
     88       0.3005      1.00000
     89       0.3172      1.00000
     90       0.3236      1.00000
     91       0.3236      1.00000
     92       0.4264      1.00000
     93       0.6387      1.00000
     94       0.6822      1.00000
     95       0.7303      1.00000
     96       0.7303      1.00000
     97       0.8679      1.00000
     98       0.9437      1.00000
     99       0.9437      1.00000
    100       0.9664      1.00000
    101       1.1290      1.00000
    102       1.1498      1.00000
    103       1.1498      1.00000
    104       1.1512      1.00000
    105       1.2014      1.00000
    106       1.2014      1.00000
    107       1.3197      1.00000
    108       1.3273      1.00000
    109       1.3273      1.00000
    110       1.3410      1.00000
    111       1.4455      1.00000
    112       1.6270      1.00000
    113       1.9634      1.00000
    114       1.9672      1.00000
    115       1.9672      1.00000
    116       1.9985      1.00000
    117       2.0286      1.00000
    118       2.0396      1.00000
    119       2.0396      1.00000
    120       2.1670      1.00000
    121       2.2983      1.00000
    122       2.3073      1.00000
    123       2.3073      1.00000
    124       2.4721      1.00000
    125       2.5440      1.00000
    126       2.5548      1.00000
    127       2.5775      1.00000
    128       2.5775      1.00000
    129       2.6046      1.00000
    130       2.6938      1.00000
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    132       2.7165      1.00000
    133       2.7350      1.00000
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    135       2.7372      1.00000
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    137       2.7598      1.00000
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    142       2.8784      1.00000
    143       2.9030      1.00000
    144       2.9030      1.00000
    145       2.9457      1.00000
    146       2.9457      1.00000
    147       3.0452      1.00000
    148       3.0613      1.00000
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    150       3.1363      1.00000
    151       3.2211      1.00000
    152       3.2211      1.00000
    153       3.3273      1.00000
    154       3.4605      1.00000
    155       3.4605      1.00000
    156       3.6560      1.00000
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    160       3.9227      1.00000
    161       3.9485      1.00000
    162       4.0284      1.00000
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    165       4.1718      1.00000
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    170       4.3056      1.00000
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    182       5.3202      1.00000
    183       5.3202      1.00000
    184       5.4155      1.00000
    185       5.4158      1.00000
    186       5.4706      1.00000
    187       5.4881      1.00000
    188       5.4881      1.00000
    189       5.5848      1.00000
    190       5.5886      1.00000
    191       5.5992      1.00000
    192       5.5992      1.00000
    193       5.6008      1.00000
    194       5.6174      1.00000
    195       5.6174      1.00000
    196       5.6464      1.00000
    197       5.6607      1.00000
    198       5.6643      1.00000
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    200       5.6720      1.00000
    201       5.6873      1.00000
    202       5.6873      1.00000
    203       5.6876      1.00000
    204       5.7029      1.00000
    205       5.7058      1.00000
    206       5.7203      1.00000
    207       5.7249      1.00000
    208       5.7249      1.00000
    209       5.7549      1.00000
    210       5.8835      1.00000
    211       5.9220      1.00000
    212       5.9220      1.00000
    213       5.9422      1.00000
    214       5.9596      1.00000
    215       5.9596      1.00000
    216       5.9596      1.00000
    217       6.0019      1.00000
    218       6.0019      1.00000
    219       6.0271      1.00000
    220       6.0446      1.00000
    221       6.2229      1.00000
    222       6.2229      1.00000
    223       6.2362      1.00000
    224       6.4119      1.00000
    225       7.1170      0.32570
    226       7.1745      0.12004
    227       7.1745      0.12004
    228       7.2236     -0.03799
    229       7.2301      0.00322
    230       7.2301      0.00347
    231       7.3740     -0.02936
    232       7.3956     -0.01796
    233       7.4398     -0.00481
    234       7.4685     -0.00348
    235       7.4685     -0.00309
    236       7.5014      0.00000
    237       7.5895      0.00000
    238       7.5939      0.00000
    239       7.5973      0.00000
    240       7.5973      0.00000
    241       7.6786      0.00000
    242       7.6848      0.00000
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    250       7.8845      0.00000
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    255       8.2792      0.00000
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    257      10.0160      0.00000
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    265      10.6002      0.00000
    266      10.6528      0.00000
    267      10.7204      0.00000
    268      10.7204      0.00000
    269      10.8845      0.00000
    270      10.9696      0.00000
    271      11.0885      0.00000
    272      11.0885      0.00000
    273      11.2713      0.00000
    274      11.2713      0.00000
    275      11.4820      0.00000
    276      11.8659      0.00000
    277      11.8935      0.00000
    278      12.1288      0.00000
    279      12.1288      0.00000
    280      12.3080      0.00000
    281      12.3080      0.00000
    282      12.3204      0.00000
    283      12.5535      0.00000
    284      12.6018      0.00000
    285      12.8039      0.00000
    286      12.8345      0.00000
    287      12.8345      0.00000
    288      12.8818      0.00000
    289      12.8958      0.00000
    290      12.8958      0.00000
    291      12.9852      0.00000
    292      13.0243      0.00000
    293      13.1408      0.00000
    294      13.2076      0.00000
    295      13.3068      0.00000
    296      13.3249      0.00000
    297      13.3249      0.00000
    298      13.3949      0.00000
    299      13.3949      0.00000
    300      13.3956      0.00000
    301      13.4583      0.00000
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    303      13.4966      0.00000
    304      13.5313      0.00000
    305      13.7002      0.00000
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    307      13.7847      0.00000
    308      13.8047      0.00000
    309      13.8266      0.00000
    310      13.8266      0.00000
    311      13.9844      0.00000
    312      14.0937      0.00000
    313      14.3354      0.00000
    314      14.3354      0.00000
    315      14.3952      0.00000
    316      14.5979      0.00000
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    318      14.6852      0.00000
    319      14.8885      0.00000
    320      14.9431      0.00000
    321      15.0335      0.00000
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    324      15.1340      0.00000
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    326      15.1879      0.00000
    327      15.2769      0.00000
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    329      15.4150      0.00000
    330      15.4272      0.00000
    331      15.5262      0.00000
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    333      15.5940      0.00000
    334      15.5940      0.00000
    335      15.6840      0.00000
    336      15.8081      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6188      1.00000
      2     -51.6188      1.00000
      3     -51.6188      1.00000
      4     -51.6168      1.00000
      5     -51.6147      1.00000
      6     -51.6147      1.00000
      7     -51.6147      1.00000
      8     -51.6139      1.00000
      9     -51.6139      1.00000
     10     -51.6139      1.00000
     11     -51.6132      1.00000
     12     -51.6132      1.00000
     13     -51.6092      1.00000
     14     -51.6092      1.00000
     15     -51.6092      1.00000
     16     -51.6090      1.00000
     17     -51.6090      1.00000
     18     -51.6090      1.00000
     19     -51.6083      1.00000
     20     -51.6083      1.00000
     21     -51.6077      1.00000
     22     -51.6077      1.00000
     23     -51.6077      1.00000
     24     -51.6071      1.00000
     25     -51.5961      1.00000
     26     -51.5926      1.00000
     27     -51.5926      1.00000
     28     -51.5926      1.00000
     29     -51.5858      1.00000
     30     -51.5858      1.00000
     31     -51.5855      1.00000
     32     -51.5855      1.00000
     33     -51.5855      1.00000
     34     -51.5845      1.00000
     35     -51.5845      1.00000
     36     -51.5845      1.00000
     37     -51.5586      1.00000
     38     -51.5581      1.00000
     39     -51.5581      1.00000
     40     -51.5581      1.00000
     41     -51.5580      1.00000
     42     -51.5580      1.00000
     43     -51.5571      1.00000
     44     -51.5571      1.00000
     45     -51.5571      1.00000
     46     -51.5568      1.00000
     47     -51.5568      1.00000
     48     -51.5568      1.00000
     49      -8.2964      1.00000
     50      -8.2239      1.00000
     51      -8.2239      1.00000
     52      -8.2239      1.00000
     53      -7.7659      1.00000
     54      -7.7659      1.00000
     55      -7.7659      1.00000
     56      -7.5500      1.00000
     57      -6.8082      1.00000
     58      -6.8082      1.00000
     59      -6.8082      1.00000
     60      -6.7294      1.00000
     61      -6.6071      1.00000
     62      -6.6071      1.00000
     63      -6.6044      1.00000
     64      -6.6044      1.00000
     65      -6.6044      1.00000
     66      -6.5612      1.00000
     67      -6.5612      1.00000
     68      -6.5612      1.00000
     69      -6.4274      1.00000
     70      -6.4274      1.00000
     71      -6.4274      1.00000
     72      -6.3568      1.00000
     73      -6.3568      1.00000
     74      -6.3470      1.00000
     75      -6.3470      1.00000
     76      -6.3470      1.00000
     77      -5.8864      1.00000
     78      -5.8864      1.00000
     79      -5.8864      1.00000
     80      -5.8716      1.00000
     81      -0.6415      1.00000
     82      -0.6415      1.00000
     83      -0.6415      1.00000
     84      -0.5697      1.00000
     85      -0.3781      1.00000
     86      -0.3781      1.00000
     87      -0.3781      1.00000
     88       0.4180      1.00000
     89       0.4696      1.00000
     90       0.4696      1.00000
     91       0.4696      1.00000
     92       0.4854      1.00000
     93       0.4854      1.00000
     94       0.4854      1.00000
     95       0.5631      1.00000
     96       0.5631      1.00000
     97       0.9382      1.00000
     98       0.9382      1.00000
     99       0.9817      1.00000
    100       0.9817      1.00000
    101       0.9817      1.00000
    102       1.0583      1.00000
    103       1.0583      1.00000
    104       1.0583      1.00000
    105       1.2232      1.00000
    106       1.2232      1.00000
    107       1.2232      1.00000
    108       1.3749      1.00000
    109       1.7258      1.00000
    110       1.7258      1.00000
    111       1.7258      1.00000
    112       1.8388      1.00000
    113       1.8980      1.00000
    114       1.8980      1.00000
    115       1.8980      1.00000
    116       1.9827      1.00000
    117       1.9827      1.00000
    118       2.0293      1.00000
    119       2.0293      1.00000
    120       2.0293      1.00000
    121       2.3456      1.00000
    122       2.3456      1.00000
    123       2.3456      1.00000
    124       2.4603      1.00000
    125       2.4603      1.00000
    126       2.4603      1.00000
    127       2.5597      1.00000
    128       2.5800      1.00000
    129       2.5800      1.00000
    130       2.5863      1.00000
    131       2.5863      1.00000
    132       2.5863      1.00000
    133       2.5873      1.00000
    134       2.5873      1.00000
    135       2.5873      1.00000
    136       2.6267      1.00000
    137       2.6267      1.00000
    138       2.6430      1.00000
    139       2.6430      1.00000
    140       2.6430      1.00000
    141       2.8091      1.00000
    142       2.8994      1.00000
    143       2.8994      1.00000
    144       2.8994      1.00000
    145       2.9795      1.00000
    146       2.9795      1.00000
    147       2.9795      1.00000
    148       3.0519      1.00000
    149       3.0519      1.00000
    150       3.0519      1.00000
    151       3.0781      1.00000
    152       3.0781      1.00000
    153       3.4128      1.00000
    154       3.4128      1.00000
    155       3.4128      1.00000
    156       3.5261      1.00000
    157       3.7998      1.00000
    158       3.7998      1.00000
    159       3.7998      1.00000
    160       3.8045      1.00000
    161       3.8045      1.00000
    162       4.0853      1.00000
    163       4.0853      1.00000
    164       4.0853      1.00000
    165       4.4890      1.00000
    166       4.6037      1.00000
    167       4.6037      1.00000
    168       4.6037      1.00000
    169       4.8417      1.00000
    170       4.8417      1.00000
    171       4.8417      1.00000
    172       4.9434      1.00000
    173       4.9434      1.00000
    174       4.9771      1.00000
    175       4.9771      1.00000
    176       4.9771      1.00000
    177       5.1653      1.00000
    178       5.1653      1.00000
    179       5.2118      1.00000
    180       5.2118      1.00000
    181       5.2118      1.00000
    182       5.2218      1.00000
    183       5.2218      1.00000
    184       5.2218      1.00000
    185       5.3466      1.00000
    186       5.3466      1.00000
    187       5.3466      1.00000
    188       5.3692      1.00000
    189       5.5321      1.00000
    190       5.5321      1.00000
    191       5.5321      1.00000
    192       5.5994      1.00000
    193       5.5994      1.00000
    194       5.5994      1.00000
    195       5.6023      1.00000
    196       5.6385      1.00000
    197       5.6385      1.00000
    198       5.6443      1.00000
    199       5.6443      1.00000
    200       5.6443      1.00000
    201       5.6579      1.00000
    202       5.6594      1.00000
    203       5.6594      1.00000
    204       5.6594      1.00000
    205       5.7670      1.00000
    206       5.7670      1.00000
    207       5.7750      1.00000
    208       5.7750      1.00000
    209       5.7750      1.00000
    210       5.9122      1.00000
    211       5.9122      1.00000
    212       5.9122      1.00000
    213       5.9494      1.00000
    214       5.9494      1.00000
    215       5.9494      1.00000
    216       5.9603      1.00000
    217       5.9603      1.00000
    218       5.9603      1.00000
    219       6.0430      1.00000
    220       6.0430      1.00000
    221       6.0430      1.00000
    222       6.0481      1.00000
    223       6.0481      1.00000
    224       6.0867      1.00000
    225       7.0931      0.29049
    226       7.0931      0.22197
    227       7.0931      0.22197
    228       7.3195     -0.07531
    229       7.3195     -0.02660
    230       7.3195     -0.02626
    231       7.3713     -0.02794
    232       7.4528     -0.02752
    233       7.4528     -0.00524
    234       7.4528     -0.00371
    235       7.4873     -0.00389
    236       7.4873      0.00000
    237       7.5514      0.00000
    238       7.5514      0.00000
    239       7.5672      0.00000
    240       7.5672      0.00000
    241       7.5672      0.00000
    242       7.7723      0.00000
    243       7.7723      0.00000
    244       7.7723      0.00000
    245       7.8369      0.00000
    246       7.9409      0.00000
    247       7.9409      0.00000
    248       7.9409      0.00000
    249       8.1092      0.00000
    250       8.1092      0.00000
    251       8.1449      0.00000
    252       8.1449      0.00000
    253       8.1449      0.00000
    254       8.3739      0.00000
    255       8.3739      0.00000
    256       8.3739      0.00000
    257       9.4934      0.00000
    258       9.4934      0.00000
    259       9.4934      0.00000
    260       9.6672      0.00000
    261      10.2144      0.00000
    262      10.2144      0.00000
    263      10.2144      0.00000
    264      10.2741      0.00000
    265      10.2741      0.00000
    266      10.2741      0.00000
    267      10.3077      0.00000
    268      10.3077      0.00000
    269      10.9150      0.00000
    270      10.9150      0.00000
    271      10.9150      0.00000
    272      11.0181      0.00000
    273      11.5678      0.00000
    274      11.5678      0.00000
    275      11.5678      0.00000
    276      11.7148      0.00000
    277      11.7148      0.00000
    278      11.7148      0.00000
    279      11.8798      0.00000
    280      11.8798      0.00000
    281      11.9138      0.00000
    282      11.9756      0.00000
    283      11.9756      0.00000
    284      11.9756      0.00000
    285      12.3621      0.00000
    286      12.3621      0.00000
    287      12.3621      0.00000
    288      12.4277      0.00000
    289      12.8186      0.00000
    290      12.8186      0.00000
    291      12.8186      0.00000
    292      13.4056      0.00000
    293      13.5436      0.00000
    294      13.5436      0.00000
    295      13.5436      0.00000
    296      13.5648      0.00000
    297      13.5648      0.00000
    298      13.5648      0.00000
    299      13.6370      0.00000
    300      13.6370      0.00000
    301      13.6370      0.00000
    302      13.9310      0.00000
    303      13.9310      0.00000
    304      14.0152      0.00000
    305      14.0152      0.00000
    306      14.0437      0.00000
    307      14.0437      0.00000
    308      14.0437      0.00000
    309      14.6514      0.00000
    310      14.6514      0.00000
    311      14.6514      0.00000
    312      14.7687      0.00000
    313      14.7687      0.00000
    314      14.7687      0.00000
    315      14.7735      0.00000
    316      14.7735      0.00000
    317      14.7735      0.00000
    318      14.8370      0.00000
    319      14.9833      0.00000
    320      14.9903      0.00000
    321      14.9903      0.00000
    322      15.0747      0.00000
    323      15.0747      0.00000
    324      15.0747      0.00000
    325      15.4143      0.00000
    326      15.4143      0.00000
    327      15.4143      0.00000
    328      15.6557      0.00000
    329      15.6557      0.00000
    330      15.6557      0.00000
    331      15.6616      0.00000
    332      15.6616      0.00000
    333      15.7724      0.00000
    334      15.9058      0.00000
    335      15.9058      0.00000
    336      15.9058      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  14.496  -0.000   0.000   0.000  -0.000   0.000   0.000
 14.496  24.711  -0.000   0.000   0.000  -0.000   0.000   0.000
 -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   0.000  -0.000  -0.000   1.983  -0.000  -0.000   5.731
 -0.000  -0.000   5.730  -0.000  -0.000  16.467  -0.000  -0.000
  0.000   0.000  -0.000   5.730  -0.000  -0.000  16.467  -0.000
  0.000   0.000  -0.000  -0.000   5.731  -0.000  -0.000  16.468
 pseudopotential strength for first ion, spin component:           2
  8.503  14.496  -0.000   0.000   0.000  -0.000   0.000   0.000
 14.496  24.711  -0.000   0.000   0.000  -0.000   0.000   0.000
 -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   0.000  -0.000  -0.000   1.983  -0.000  -0.000   5.731
 -0.000  -0.000   5.730  -0.000  -0.000  16.467  -0.000  -0.000
  0.000   0.000  -0.000   5.730  -0.000  -0.000  16.467  -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
  3.640  -1.009   0.000   0.000   0.000   0.000   0.000   0.000
 -1.009   0.335   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   1.212   0.000  -0.000  -0.085   0.000   0.000
  0.000   0.000   0.000   1.212   0.000   0.000  -0.085   0.000
  0.000  -0.000  -0.000   0.000   1.198   0.000   0.000  -0.085
  0.000   0.000  -0.085   0.000   0.000   0.007   0.000   0.000
  0.000  -0.000   0.000  -0.085   0.000   0.000   0.007   0.000
  0.000   0.000   0.000   0.000  -0.085   0.000   0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  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   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   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   0.358   0.000   0.745
    2        0.387   0.361   0.000   0.747
    3        0.385   0.358   0.000   0.742
    4        0.386   0.359   0.000   0.745
    5        0.387   0.361   0.000   0.747
    6        0.387   0.361   0.000   0.747
    7        0.387   0.361   0.000   0.747
    8        0.418   6.519   7.391  14.328
    9        0.418   6.519   7.392  14.329
   10        0.411   6.508   7.424  14.343
   11        0.411   6.508   7.424  14.343
   12        0.418   6.519   7.385  14.322
   13        0.418   6.519   7.385  14.322
   14        0.417   6.518   7.463  14.399
   15        0.417   6.518   7.462  14.398
   16        0.411   6.508   7.427  14.345
   17        0.417   6.518   7.463  14.398
   18        0.418   6.519   7.387  14.323
   19        0.418   6.519   7.391  14.329
   20        0.418   6.519   7.386  14.323
   21        0.418   6.519   7.390  14.328
   22        0.411   6.508   7.425  14.344
   23        0.417   6.518   7.462  14.397
   24        1.329   2.384   0.000   3.712
   25        1.327   2.385   0.000   3.712
   26        1.330   2.381   0.000   3.711
   27        1.327   2.379   0.000   3.706
   28        1.329   2.385   0.000   3.714
   29        1.327   2.384   0.000   3.711
   30        1.330   2.386   0.000   3.716
   31        1.360   2.291   0.000   3.651
   32        1.329   2.385   0.000   3.714
   33        1.327   2.385   0.000   3.712
   34        1.329   2.384   0.000   3.712
   35        1.327   2.384   0.000   3.712
   36        1.330   2.381   0.000   3.711
   37        1.360   2.291   0.000   3.651
   38        1.330   2.386   0.000   3.716
   39        1.327   2.379   0.000   3.706
   40        1.330   2.381   0.000   3.710
   41        1.327   2.385   0.000   3.712
   42        1.329   2.385   0.000   3.714
   43        1.360   2.291   0.000   3.651
   44        1.329   2.384   0.000   3.712
   45        1.327   2.379   0.000   3.706
   46        1.329   2.386   0.000   3.716
   47        1.327   2.384   0.000   3.711
   48        1.330   2.386   0.000   3.716
   49        1.329   2.385   0.000   3.714
   50        1.330   2.381   0.000   3.711
   51        1.329   2.384   0.000   3.712
   52        1.360   2.291   0.000   3.651
   53        1.327   2.379   0.000   3.706
   54        1.327   2.385   0.000   3.712
   55        1.327   2.384   0.000   3.711
--------------------------------------------------
tot         51.995 182.672 118.658 353.324
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.001   0.001
    9        0.000   0.000  -0.000  -0.000
   10        0.000   0.000   0.004   0.004
   11        0.000   0.000   0.001   0.001
   12       -0.000   0.000   0.001   0.001
   13        0.000   0.000   0.000   0.000
   14       -0.000   0.000   0.003   0.003
   15        0.000   0.000  -0.000  -0.000
   16        0.000   0.000   0.002   0.003
   17       -0.000   0.000   0.003   0.003
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.001   0.001
   20        0.000   0.000  -0.001  -0.001
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.001   0.001
   23        0.000   0.000  -0.001  -0.001
   24        0.000  -0.000   0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000  -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       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.001  -0.001   0.018   0.018
 
    CHARGE:  cpu time    0.5128: real time    0.5160
    FORLOC:  cpu time    0.0125: real time    0.0125
    FORNL :  cpu time    2.0998: real time    2.1135
    STRESS:  cpu time    6.1870: real time    6.2255
    FORCOR:  cpu time    0.0874: real time    0.0878
    FORHAR:  cpu time    0.0204: real time    0.0205
    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   -9887.54790 -9887.54790 -9887.54790     0.00000    -0.00000     0.00000
  Hartree  7590.39536  7590.39536  7590.39536    -0.00000    -0.00000    -0.00000
  E(xc)   -2320.05964 -2320.05964 -2320.05964    -0.00000     0.00000    -0.00000
  Local   -5083.36396 -5083.36396 -5083.36396    -0.00000    -0.00000    -0.00000
  n-local  1921.09519  1925.21122  1930.30651     0.00730     0.00043     0.00081
  augment  1769.00871  1769.00871  1769.00871     0.00000    -0.00000     0.00000
  Kinetic  4717.68916  4739.69638  4746.21995     0.01609    -0.00697     0.00054
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.58751    -1.58751    -1.58751    -0.00000    -0.00000    -0.00000
  in kB      -2.87240    -2.87240    -2.87240    -0.00000    -0.00000    -0.00000
  external pressure =       -2.87 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
 -----------------------------------------------------------------------------------------------
   -.148E-12 -.590E-13 -.907E-13   0.351E-13 -.204E-13 -.147E-13   -.130E-19 0.232E-19 0.740E-19   0.378E-12 0.126E-12 -.703E-12
   0.266E+01 0.266E+01 0.266E+01   -.278E+01 -.278E+01 -.278E+01   0.647E-01 0.647E-01 0.647E-01   0.433E-03 0.433E-03 0.433E-03
   0.132E-12 -.474E-13 0.176E-11   -.444E-15 0.444E-14 0.178E-14   -.675E-19 -.468E-19 -.106E-19   -.162E-12 -.279E-12 0.619E-12
   0.231E-12 0.796E-12 -.306E-12   0.000E+00 -.178E-13 -.284E-13   -.240E-19 0.141E-19 0.113E-18   0.153E-12 -.266E-12 -.945E-12
   -.266E+01 -.266E+01 0.266E+01   0.278E+01 0.278E+01 -.278E+01   -.647E-01 -.647E-01 0.647E-01   -.433E-03 -.433E-03 0.433E-03
   -.266E+01 0.266E+01 -.266E+01   0.278E+01 -.278E+01 0.278E+01   -.647E-01 0.647E-01 -.647E-01   -.433E-03 0.433E-03 -.433E-03
   0.266E+01 -.266E+01 -.266E+01   -.278E+01 0.278E+01 0.278E+01   0.647E-01 -.647E-01 -.647E-01   0.433E-03 -.433E-03 -.433E-03
   0.403E+02 0.177E+02 0.403E+02   -.406E+02 -.152E+02 -.406E+02   0.254E+00 -.254E+01 0.254E+00   0.397E-02 0.206E-02 0.397E-02
   -.403E+02 -.177E+02 0.403E+02   0.406E+02 0.152E+02 -.406E+02   -.254E+00 0.254E+01 0.254E+00   -.397E-02 -.206E-02 0.397E-02
   -.635E+01 0.635E+01 -.635E+01   0.644E+01 -.644E+01 0.644E+01   -.894E-01 0.894E-01 -.894E-01   0.213E-02 -.213E-02 0.213E-02
   0.635E+01 -.635E+01 -.635E+01   -.644E+01 0.644E+01 0.644E+01   0.894E-01 -.894E-01 -.894E-01   -.213E-02 0.213E-02 0.213E-02
   0.403E+02 -.403E+02 -.177E+02   -.406E+02 0.406E+02 0.152E+02   0.254E+00 -.254E+00 0.254E+01   0.397E-02 -.397E-02 -.206E-02
   -.403E+02 0.403E+02 -.177E+02   0.406E+02 -.406E+02 0.152E+02   -.254E+00 0.254E+00 0.254E+01   -.397E-02 0.397E-02 -.206E-02
   -.177E+02 -.403E+02 0.403E+02   0.152E+02 0.406E+02 -.406E+02   0.254E+01 -.254E+00 0.254E+00   -.206E-02 -.397E-02 0.397E-02
   0.177E+02 0.403E+02 0.403E+02   -.152E+02 -.406E+02 -.406E+02   -.254E+01 0.254E+00 0.254E+00   0.206E-02 0.397E-02 0.397E-02
   -.635E+01 -.635E+01 0.635E+01   0.644E+01 0.644E+01 -.644E+01   -.894E-01 -.894E-01 0.894E-01   0.213E-02 0.213E-02 -.213E-02
   -.177E+02 0.403E+02 -.403E+02   0.152E+02 -.406E+02 0.406E+02   0.254E+01 0.254E+00 -.254E+00   -.206E-02 0.397E-02 -.397E-02
   0.403E+02 0.403E+02 0.177E+02   -.406E+02 -.406E+02 -.152E+02   0.254E+00 0.254E+00 -.254E+01   0.397E-02 0.397E-02 0.206E-02
   0.403E+02 -.177E+02 -.403E+02   -.406E+02 0.152E+02 0.406E+02   0.254E+00 0.254E+01 -.254E+00   0.397E-02 -.206E-02 -.397E-02
   -.403E+02 -.403E+02 0.177E+02   0.406E+02 0.406E+02 -.152E+02   -.254E+00 -.254E+00 -.254E+01   -.397E-02 -.397E-02 0.206E-02
   -.403E+02 0.177E+02 -.403E+02   0.406E+02 -.152E+02 0.406E+02   -.254E+00 -.254E+01 -.254E+00   -.397E-02 0.206E-02 -.397E-02
   0.635E+01 0.635E+01 0.635E+01   -.644E+01 -.644E+01 -.644E+01   0.894E-01 0.894E-01 0.894E-01   -.213E-02 -.213E-02 -.213E-02
   0.177E+02 -.403E+02 -.403E+02   -.152E+02 0.406E+02 0.406E+02   -.254E+01 -.254E+00 -.254E+00   0.206E-02 -.397E-02 -.397E-02
   -.177E+03 -.186E+03 0.177E+03   0.178E+03 0.185E+03 -.178E+03   -.723E-01 0.540E+00 0.723E-01   0.150E-02 0.158E-02 -.150E-02
   0.192E+03 -.192E+03 0.195E+03   -.192E+03 0.192E+03 -.195E+03   0.402E-01 -.402E-01 -.220E+00   0.421E-03 -.421E-03 0.320E-02
   0.189E+03 -.189E+03 -.189E+03   -.189E+03 0.189E+03 0.189E+03   -.140E+00 0.140E+00 0.140E+00   0.223E-02 -.223E-02 -.223E-02
   -.195E+03 -.192E+03 -.192E+03   0.195E+03 0.192E+03 0.192E+03   0.220E+00 -.402E-01 -.402E-01   -.320E-02 -.421E-03 -.421E-03
   -.177E+03 0.177E+03 -.186E+03   0.178E+03 -.178E+03 0.185E+03   -.723E-01 0.723E-01 0.540E+00   0.150E-02 -.150E-02 0.158E-02
   0.192E+03 0.195E+03 -.192E+03   -.192E+03 -.195E+03 0.192E+03   0.402E-01 -.220E+00 -.402E-01   0.421E-03 0.320E-02 -.421E-03
   0.186E+03 0.177E+03 0.177E+03   -.185E+03 -.178E+03 -.178E+03   -.540E+00 0.723E-01 0.723E-01   -.158E-02 -.150E-02 -.150E-02
   -.220E+03 0.220E+03 0.220E+03   0.223E+03 -.223E+03 -.223E+03   -.344E+01 0.344E+01 0.344E+01   -.273E-02 0.273E-02 0.273E-02
   -.177E+03 -.177E+03 0.186E+03   0.178E+03 0.178E+03 -.185E+03   -.723E-01 -.723E-01 -.540E+00   0.150E-02 0.150E-02 -.158E-02
   -.192E+03 -.192E+03 -.195E+03   0.192E+03 0.192E+03 0.195E+03   -.402E-01 -.402E-01 0.220E+00   -.421E-03 -.421E-03 -.320E-02
   -.177E+03 0.186E+03 -.177E+03   0.178E+03 -.185E+03 0.178E+03   -.723E-01 -.540E+00 -.723E-01   0.150E-02 -.158E-02 0.150E-02
   -.192E+03 0.195E+03 0.192E+03   0.192E+03 -.195E+03 -.192E+03   -.402E-01 -.220E+00 0.402E-01   -.421E-03 0.320E-02 0.421E-03
   0.189E+03 0.189E+03 0.189E+03   -.189E+03 -.189E+03 -.189E+03   -.140E+00 -.140E+00 -.140E+00   0.223E-02 0.223E-02 0.223E-02
   0.220E+03 0.220E+03 -.220E+03   -.223E+03 -.223E+03 0.223E+03   0.344E+01 0.344E+01 -.344E+01   0.273E-02 0.273E-02 -.273E-02
   0.186E+03 -.177E+03 -.177E+03   -.185E+03 0.178E+03 0.178E+03   -.540E+00 -.723E-01 -.723E-01   -.158E-02 0.150E-02 0.150E-02
   0.195E+03 -.192E+03 0.192E+03   -.195E+03 0.192E+03 -.192E+03   -.220E+00 -.402E-01 0.402E-01   0.320E-02 -.421E-03 0.421E-03
   -.189E+03 -.189E+03 0.189E+03   0.189E+03 0.189E+03 -.189E+03   0.140E+00 0.140E+00 -.140E+00   -.223E-02 -.223E-02 0.223E-02
   -.192E+03 0.192E+03 0.195E+03   0.192E+03 -.192E+03 -.195E+03   -.402E-01 0.402E-01 -.220E+00   -.421E-03 0.421E-03 0.320E-02
   0.177E+03 0.177E+03 0.186E+03   -.178E+03 -.178E+03 -.185E+03   0.723E-01 0.723E-01 -.540E+00   -.150E-02 -.150E-02 -.158E-02
   0.220E+03 -.220E+03 0.220E+03   -.223E+03 0.223E+03 -.223E+03   0.344E+01 -.344E+01 0.344E+01   0.273E-02 -.273E-02 0.273E-02
   0.177E+03 -.186E+03 -.177E+03   -.178E+03 0.185E+03 0.178E+03   0.723E-01 0.540E+00 -.723E-01   -.150E-02 0.158E-02 0.150E-02
   0.195E+03 0.192E+03 -.192E+03   -.195E+03 -.192E+03 0.192E+03   -.220E+00 0.402E-01 -.402E-01   0.320E-02 0.421E-03 -.421E-03
   -.186E+03 0.177E+03 -.177E+03   0.185E+03 -.178E+03 0.178E+03   0.540E+00 0.723E-01 -.723E-01   0.158E-02 -.150E-02 0.150E-02
   -.192E+03 -.195E+03 -.192E+03   0.192E+03 0.195E+03 0.192E+03   -.402E-01 0.220E+00 -.402E-01   -.421E-03 -.320E-02 -.421E-03
   -.186E+03 -.177E+03 0.177E+03   0.185E+03 0.178E+03 -.178E+03   0.540E+00 -.723E-01 0.723E-01   0.158E-02 0.150E-02 -.150E-02
   0.177E+03 -.177E+03 -.186E+03   -.178E+03 0.178E+03 0.185E+03   0.723E-01 -.723E-01 0.540E+00   -.150E-02 0.150E-02 0.158E-02
   -.189E+03 0.189E+03 -.189E+03   0.189E+03 -.189E+03 0.189E+03   0.140E+00 -.140E+00 0.140E+00   -.223E-02 0.223E-02 -.223E-02
   0.177E+03 0.186E+03 0.177E+03   -.178E+03 -.185E+03 -.178E+03   0.723E-01 -.540E+00 0.723E-01   -.150E-02 -.158E-02 -.150E-02
   -.220E+03 -.220E+03 -.220E+03   0.223E+03 0.223E+03 0.223E+03   -.344E+01 -.344E+01 -.344E+01   -.273E-02 -.273E-02 -.273E-02
   -.195E+03 0.192E+03 0.192E+03   0.195E+03 -.192E+03 -.192E+03   0.220E+00 0.402E-01 0.402E-01   -.320E-02 0.421E-03 0.421E-03
   0.192E+03 0.192E+03 -.195E+03   -.192E+03 -.192E+03 0.195E+03   0.402E-01 0.402E-01 0.220E+00   0.421E-03 0.421E-03 -.320E-02
   0.192E+03 -.195E+03 0.192E+03   -.192E+03 0.195E+03 -.192E+03   0.402E-01 0.220E+00 0.402E-01   0.421E-03 -.320E-02 0.421E-03
 -----------------------------------------------------------------------------------------------
   -.179E-05 -.179E-05 -.138E-06   -.142E-12 -.114E-12 -.114E-12   -.128E-14 0.278E-16 -.219E-14   -.413E-11 -.197E-11 -.195E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000     -0.00000     -0.00000        -0.000000      0.000000     -0.000000
      2.39621      7.19757      7.19757        -0.052051     -0.052051     -0.052051
      4.80136     -0.00000      4.80136        -0.000000      0.000000     -0.000000
      4.80136      4.80136     -0.00000        -0.000000      0.000000     -0.000000
      7.20651      2.40515      7.19757         0.052051      0.052051     -0.052051
      7.20651      7.19757      2.40515         0.052051     -0.052051      0.052051
      2.39621      2.40515      2.40515        -0.052051      0.052051      0.052051
      1.21662      1.22176      6.01798        -0.030390     -0.025284     -0.030390
      8.38610      8.38097      6.01798         0.030390      0.025284     -0.030390
      3.59815      1.20321      8.39951         0.008032     -0.008032      0.008032
      6.00457      8.39951      8.39951        -0.008032      0.008032      0.008032
      1.21662      3.58474      8.38097        -0.030390      0.030390      0.025284
      8.38610      6.01798      8.38097         0.030390     -0.030390      0.025284
      3.57960      3.58474      6.01798         0.025284      0.030390     -0.030390
      6.02312      6.01798      6.01798        -0.025284     -0.030390     -0.030390
      3.59815      8.39951      1.20321         0.008032      0.008032     -0.008032
      3.57960      6.01798      3.58474         0.025284     -0.030390      0.030390
      1.21662      6.01798      1.22176        -0.030390     -0.030390     -0.025284
      1.21662      8.38097      3.58474        -0.030390      0.025284      0.030390
      8.38610      3.58474      1.22176         0.030390      0.030390     -0.025284
      8.38610      1.22176      3.58474         0.030390     -0.025284      0.030390
      6.00457      1.20321      1.20321        -0.008032     -0.008032     -0.008032
      6.02312      3.58474      3.58474        -0.025284      0.030390      0.030390
      1.06723      1.07885      3.73413        -0.018143      0.083746      0.018143
      6.13656      8.26753      6.13265        -0.026141      0.026141      0.053436
      3.73062      1.07074      1.07074        -0.031618      0.031618      0.031618
      8.27144      8.26753      8.26753        -0.053436      0.026141      0.026141
      1.06723      3.73413      1.07885        -0.018143      0.018143      0.083746
      6.13656      6.13265      8.26753        -0.026141      0.053436      0.026141
      3.72251      3.73413      3.73413        -0.083746      0.018143      0.018143
      8.26142      6.14267      6.14267        -0.099027      0.099027      0.099027
      1.06723      5.86859      8.52387        -0.018143     -0.018143     -0.083746
      3.46617      8.26753      3.47007         0.026141      0.026141     -0.053436
      1.06723      8.52387      5.86859        -0.018143     -0.083746     -0.018143
      3.46617      6.13265      1.33520         0.026141      0.053436     -0.026141
      3.73062      8.53199      8.53199        -0.031618     -0.031618     -0.031618
      1.34131      6.14267      3.46005         0.099027      0.099027     -0.099027
      3.72251      5.86859      5.86859        -0.083746     -0.018143     -0.018143
      1.33129      8.26753      1.33520         0.053436      0.026141     -0.026141
      5.87210      1.07074      8.53199         0.031618      0.031618     -0.031618
      3.46617      1.33520      6.13265         0.026141     -0.026141      0.053436
      8.53549      3.73413      8.52387         0.018143      0.018143     -0.083746
      1.34131      3.46005      6.14267         0.099027     -0.099027      0.099027
      8.53549      1.07885      5.86859         0.018143      0.083746     -0.018143
      1.33129      1.33520      8.26753         0.053436     -0.026141      0.026141
      5.88022      3.73413      5.86859         0.083746      0.018143     -0.018143
      3.46617      3.47007      8.26753         0.026141     -0.053436      0.026141
      5.88022      5.86859      3.73413         0.083746     -0.018143      0.018143
      8.53549      5.86859      1.07885         0.018143     -0.018143      0.083746
      5.87210      8.53199      1.07074         0.031618     -0.031618      0.031618
      8.53549      8.52387      3.73413         0.018143     -0.083746      0.018143
      8.26142      3.46005      3.46005        -0.099027     -0.099027     -0.099027
      8.27144      1.33520      1.33520        -0.053436     -0.026141     -0.026141
      6.13656      1.33520      3.47007        -0.026141     -0.026141     -0.053436
      6.13656      3.47007      1.33520        -0.026141     -0.053436     -0.026141
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000002     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -300.24427369 eV

  energy  without entropy=     -300.24427369  energy(sigma->0) =     -300.24427369
 
 d Force = 0.3838837E-02[ 0.737E-03, 0.694E-02]  d Energy = 0.4485758E-02-0.647E-03
 d Force =-0.1074096E+02[-0.110E+02,-0.105E+02]  d Ewald  =-0.1074092E+02-0.461E-04


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


    POTLOK:  cpu time    0.1014: real time    0.1020


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




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


    WAVPRE:  cpu time    0.0201: real time    0.0219
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.9061: real time    0.9128
     LOOP+:  cpu time  107.2199: real time  107.9384


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


    POTLOK:  cpu time    0.0968: real time    0.1035
    SETDIJ:  cpu time    0.0127: real time    0.0128
     EDDAV:  cpu time   12.8921: real time   12.9758
 BZINTS: Fermi energy:  6.980206;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527711
       DOS:  cpu time    0.0055: real time    0.0055
    CHARGE:  cpu time    0.5147: real time    0.5178
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time   13.5243: real time   13.6178

 eigenvalue-minimisations  :  8256
 total energy-change (2. order) : 0.7342923E-03  (-0.1664378E-02)
 number of electron     452.9999935 magnetization       0.0205618
 augmentation part      132.0002715 magnetization       0.0146491

 Broyden mixing:
  rms(total) = 0.73458E-02    rms(broyden)= 0.72924E-02
  rms(prec ) = 0.77010E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29661.16621702
  -Hartree energ DENC   =    -22772.50060577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.15601679
  PAW double counting   =     63239.33833079   -66083.05316065
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.02388915
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.24354294 eV

  energy without entropy =     -300.24354294  energy(sigma->0) =     -300.24354294


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




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


    POTLOK:  cpu time    0.0917: real time    0.0974
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    9.4724: real time    9.5357
 BZINTS: Fermi energy:  6.980445;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527830
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5205: real time    0.5236
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   10.1044: real time   10.1766

 eigenvalue-minimisations  :  5856
 total energy-change (2. order) :-0.8850405E-03  (-0.8096324E-03)
 number of electron     452.9999935 magnetization       0.0198537
 augmentation part      131.9972223 magnetization       0.0142132

 Broyden mixing:
  rms(total) = 0.45516E-02    rms(broyden)= 0.45479E-02
  rms(prec ) = 0.51379E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6777
  0.6777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29661.16621702
  -Hartree energ DENC   =    -22772.55259045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.15804727
  PAW double counting   =     63240.13634862   -66083.86689746
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.95910100
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.24442798 eV

  energy without entropy =     -300.24442798  energy(sigma->0) =     -300.24442798


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




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


    POTLOK:  cpu time    0.0940: real time    0.0960
    SETDIJ:  cpu time    0.0128: real time    0.0128
     EDDAV:  cpu time   10.6244: real time   10.6915
 BZINTS: Fermi energy:  6.979927;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527489
       DOS:  cpu time    0.0052: real time    0.0052
    CHARGE:  cpu time    0.5167: real time    0.5200
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   11.2554: real time   11.3279

 eigenvalue-minimisations  :  6672
 total energy-change (2. order) : 0.2555134E-03  (-0.1560650E-04)
 number of electron     452.9999935 magnetization       0.0195201
 augmentation part      132.0019741 magnetization       0.0140749

 Broyden mixing:
  rms(total) = 0.36285E-02    rms(broyden)= 0.36274E-02
  rms(prec ) = 0.46868E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5933
  0.5933  0.5933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29661.16621702
  -Hartree energ DENC   =    -22772.44719744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.15438365
  PAW double counting   =     63240.53840727   -66084.24600533
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.08352566
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.24417247 eV

  energy without entropy =     -300.24417247  energy(sigma->0) =     -300.24417247


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




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


    POTLOK:  cpu time    0.0945: real time    0.0965
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    9.4162: real time    9.4775
 BZINTS: Fermi energy:  6.980474;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.528053
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5119: real time    0.5152
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   10.0426: real time   10.1092

 eigenvalue-minimisations  :  5712
 total energy-change (2. order) :-0.4491815E-03  (-0.6303187E-05)
 number of electron     452.9999935 magnetization       0.0185720
 augmentation part      131.9989527 magnetization       0.0132278

 Broyden mixing:
  rms(total) = 0.40098E-02    rms(broyden)= 0.40078E-02
  rms(prec ) = 0.54007E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7104
  0.9795  0.9795  0.1723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29661.16621702
  -Hartree energ DENC   =    -22772.53678668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.15678509
  PAW double counting   =     63240.80435492   -66084.52655547
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.98218454
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.24462165 eV

  energy without entropy =     -300.24462165  energy(sigma->0) =     -300.24462165


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




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


    POTLOK:  cpu time    0.0964: real time    0.0971
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    7.5353: real time    7.5840
 BZINTS: Fermi energy:  6.980658;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527726
       DOS:  cpu time    0.0043: real time    0.0043
    CHARGE:  cpu time    0.5138: real time    0.5170
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    8.1654: real time    8.2181

 eigenvalue-minimisations  :  4272
 total energy-change (2. order) : 0.2930887E-03  (-0.2868973E-05)
 number of electron     452.9999935 magnetization       0.0177426
 augmentation part      131.9946055 magnetization       0.0126536

 Broyden mixing:
  rms(total) = 0.22513E-02    rms(broyden)= 0.22500E-02
  rms(prec ) = 0.27843E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7347
  1.1816  1.1816  0.4083  0.1673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29661.16621702
  -Hartree energ DENC   =    -22772.65483348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.15978432
  PAW double counting   =     63241.33303265   -66085.07436046
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.84771664
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.24432856 eV

  energy without entropy =     -300.24432856  energy(sigma->0) =     -300.24432856


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




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


    POTLOK:  cpu time    0.0955: real time    0.0962
    SETDIJ:  cpu time    0.0129: real time    0.0129
     EDDAV:  cpu time    6.1340: real time    6.1731
 BZINTS: Fermi energy:  6.980167;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527745
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5179: real time    0.5212
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    6.7675: real time    6.8106

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) :-0.4262209E-04  (-0.9948251E-06)
 number of electron     452.9999935 magnetization       0.0158996
 augmentation part      132.0009603 magnetization       0.0110281

 Broyden mixing:
  rms(total) = 0.11681E-02    rms(broyden)= 0.11676E-02
  rms(prec ) = 0.12849E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9416
  2.3191  1.0644  0.8397  0.1662  0.3188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29661.16621702
  -Hartree energ DENC   =    -22772.49318908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.15494482
  PAW double counting   =     63241.35642604   -66085.06736238
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.03495562
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.24437118 eV

  energy without entropy =     -300.24437118  energy(sigma->0) =     -300.24437118


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




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


    POTLOK:  cpu time    0.0909: real time    0.0965
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    5.8832: real time    5.9204
 BZINTS: Fermi energy:  6.980284;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527744
       DOS:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    5.9918: real time    6.0348

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.6798196E-05  (-0.4389381E-06)
 number of electron     452.9999935 magnetization       0.0158996
 augmentation part      132.0009603 magnetization       0.0110281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29661.16621702
  -Hartree energ DENC   =    -22772.53337229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.15602805
  PAW double counting   =     63241.76388542   -66085.48147384
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4359.98919678
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.24436439 eV

  energy without entropy =     -300.24436439  energy(sigma->0) =     -300.24436439


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




 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 -74.5129       2 -74.3620       3 -74.5129       4 -74.5129       5 -74.3620
       6 -74.3620       7 -74.3620       8 -66.5691       9 -66.5691      10 -66.5693
      11 -66.5693      12 -66.5691      13 -66.5691      14 -66.5691      15 -66.5691
      16 -66.5693      17 -66.5691      18 -66.5691      19 -66.5691      20 -66.5691
      21 -66.5691      22 -66.5693      23 -66.5691      24 -85.4084      25 -85.6235
      26 -85.5402      27 -85.6235      28 -85.4084      29 -85.6235      30 -85.4084
      31 -85.0588      32 -85.4084      33 -85.6235      34 -85.4084      35 -85.6235
      36 -85.5402      37 -85.0588      38 -85.4084      39 -85.6235      40 -85.5402
      41 -85.6235      42 -85.4084      43 -85.0588      44 -85.4084      45 -85.6235
      46 -85.4084      47 -85.6235      48 -85.4084      49 -85.4084      50 -85.5402
      51 -85.4084      52 -85.0588      53 -85.6235      54 -85.6235      55 -85.6235
 
 
 
 E-fermi :   6.9803     XC(G=0): -10.6707     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6208      1.00000
      2     -51.6179      1.00000
      3     -51.6179      1.00000
      4     -51.6179      1.00000
      5     -51.6171      1.00000
      6     -51.6171      1.00000
      7     -51.6143      1.00000
      8     -51.6143      1.00000
      9     -51.6143      1.00000
     10     -51.6141      1.00000
     11     -51.6141      1.00000
     12     -51.6141      1.00000
     13     -51.6104      1.00000
     14     -51.6104      1.00000
     15     -51.6099      1.00000
     16     -51.6099      1.00000
     17     -51.6099      1.00000
     18     -51.6096      1.00000
     19     -51.6096      1.00000
     20     -51.6096      1.00000
     21     -51.6091      1.00000
     22     -51.6083      1.00000
     23     -51.6083      1.00000
     24     -51.6083      1.00000
     25     -51.5982      1.00000
     26     -51.5947      1.00000
     27     -51.5947      1.00000
     28     -51.5947      1.00000
     29     -51.5881      1.00000
     30     -51.5881      1.00000
     31     -51.5878      1.00000
     32     -51.5878      1.00000
     33     -51.5878      1.00000
     34     -51.5868      1.00000
     35     -51.5868      1.00000
     36     -51.5868      1.00000
     37     -51.5593      1.00000
     38     -51.5591      1.00000
     39     -51.5591      1.00000
     40     -51.5591      1.00000
     41     -51.5587      1.00000
     42     -51.5587      1.00000
     43     -51.5580      1.00000
     44     -51.5580      1.00000
     45     -51.5580      1.00000
     46     -51.5577      1.00000
     47     -51.5577      1.00000
     48     -51.5577      1.00000
     49      -8.7719      1.00000
     50      -7.9185      1.00000
     51      -7.9185      1.00000
     52      -7.9185      1.00000
     53      -7.8363      1.00000
     54      -7.8155      1.00000
     55      -7.8155      1.00000
     56      -7.1790      1.00000
     57      -6.9418      1.00000
     58      -6.9418      1.00000
     59      -6.8301      1.00000
     60      -6.8301      1.00000
     61      -6.8301      1.00000
     62      -6.7786      1.00000
     63      -6.7786      1.00000
     64      -6.7786      1.00000
     65      -6.7265      1.00000
     66      -6.7265      1.00000
     67      -6.7265      1.00000
     68      -6.4205      1.00000
     69      -6.4205      1.00000
     70      -6.4205      1.00000
     71      -6.3317      1.00000
     72      -6.3317      1.00000
     73      -6.3317      1.00000
     74      -6.1722      1.00000
     75      -6.1722      1.00000
     76      -6.1722      1.00000
     77      -6.0321      1.00000
     78      -5.7957      1.00000
     79      -5.7957      1.00000
     80      -5.7957      1.00000
     81      -1.5891      1.00000
     82      -0.7827      1.00000
     83      -0.2560      1.00000
     84      -0.2560      1.00000
     85      -0.2560      1.00000
     86      -0.0114      1.00000
     87      -0.0114      1.00000
     88       0.1804      1.00000
     89       0.1804      1.00000
     90       0.1804      1.00000
     91       0.3397      1.00000
     92       0.5174      1.00000
     93       0.5174      1.00000
     94       0.5644      1.00000
     95       0.5644      1.00000
     96       0.5644      1.00000
     97       0.9918      1.00000
     98       0.9918      1.00000
     99       1.0910      1.00000
    100       1.0910      1.00000
    101       1.0910      1.00000
    102       1.1379      1.00000
    103       1.1379      1.00000
    104       1.1379      1.00000
    105       1.4834      1.00000
    106       1.7862      1.00000
    107       1.7862      1.00000
    108       1.7862      1.00000
    109       1.8674      1.00000
    110       1.9083      1.00000
    111       1.9083      1.00000
    112       1.9465      1.00000
    113       1.9465      1.00000
    114       1.9465      1.00000
    115       1.9569      1.00000
    116       1.9569      1.00000
    117       1.9569      1.00000
    118       1.9906      1.00000
    119       1.9906      1.00000
    120       2.0208      1.00000
    121       2.0776      1.00000
    122       2.0776      1.00000
    123       2.0776      1.00000
    124       2.0976      1.00000
    125       2.0976      1.00000
    126       2.0976      1.00000
    127       2.2800      1.00000
    128       2.2800      1.00000
    129       2.2800      1.00000
    130       2.3553      1.00000
    131       2.3553      1.00000
    132       2.5155      1.00000
    133       2.5155      1.00000
    134       2.5155      1.00000
    135       2.5292      1.00000
    136       2.5292      1.00000
    137       2.8833      1.00000
    138       2.9392      1.00000
    139       2.9392      1.00000
    140       2.9392      1.00000
    141       2.9554      1.00000
    142       2.9554      1.00000
    143       2.9554      1.00000
    144       3.0175      1.00000
    145       3.0175      1.00000
    146       3.0175      1.00000
    147       3.0390      1.00000
    148       3.0390      1.00000
    149       3.0390      1.00000
    150       3.0709      1.00000
    151       3.0709      1.00000
    152       3.2448      1.00000
    153       3.2448      1.00000
    154       3.2448      1.00000
    155       3.5373      1.00000
    156       3.5373      1.00000
    157       3.5373      1.00000
    158       3.6219      1.00000
    159       3.9295      1.00000
    160       3.9295      1.00000
    161       3.9295      1.00000
    162       4.0934      1.00000
    163       4.0934      1.00000
    164       4.0934      1.00000
    165       4.2346      1.00000
    166       4.2346      1.00000
    167       4.2346      1.00000
    168       4.4525      1.00000
    169       4.4525      1.00000
    170       4.4525      1.00000
    171       4.7362      1.00000
    172       4.7362      1.00000
    173       4.7362      1.00000
    174       4.7844      1.00000
    175       4.7850      1.00000
    176       4.7850      1.00000
    177       5.1149      1.00000
    178       5.1149      1.00000
    179       5.1527      1.00000
    180       5.1527      1.00000
    181       5.1527      1.00000
    182       5.3311      1.00000
    183       5.3311      1.00000
    184       5.3311      1.00000
    185       5.3689      1.00000
    186       5.6133      1.00000
    187       5.6133      1.00000
    188       5.6133      1.00000
    189       5.6289      1.00000
    190       5.6289      1.00000
    191       5.6289      1.00000
    192       5.6335      1.00000
    193       5.6335      1.00000
    194       5.6335      1.00000
    195       5.6591      1.00000
    196       5.6591      1.00000
    197       5.6591      1.00000
    198       5.6664      1.00000
    199       5.6664      1.00000
    200       5.6664      1.00000
    201       5.6978      1.00000
    202       5.6978      1.00000
    203       5.7082      1.00000
    204       5.7687      1.00000
    205       5.7687      1.00000
    206       5.7687      1.00000
    207       5.7779      1.00000
    208       5.7779      1.00000
    209       5.7779      1.00000
    210       5.8704      1.00000
    211       5.8704      1.00000
    212       5.8704      1.00000
    213       6.0341      1.00000
    214       6.0341      1.00000
    215       6.0364      1.00000
    216       6.1473      1.00000
    217       6.1473      1.00000
    218       6.1473      1.00000
    219       6.2975      1.00000
    220       6.2975      1.00000
    221       6.2975      1.00000
    222       6.3751      1.00000
    223       6.3751      1.00000
    224       6.3751      1.00000
    225       6.5510      1.16143
    226       6.5510      1.22098
    227       6.5510      1.22098
    228       6.6034      1.19376
    229       6.6034      0.87844
    230       6.6034      0.87494
    231       6.7178      0.51737
    232       6.7178      0.39794
    233       6.9089      0.04081
    234       6.9089      0.03203
    235       6.9089      0.03031
    236       7.0118      0.00000
    237       7.9884      0.00000
    238       7.9884      0.00000
    239       7.9884      0.00000
    240       7.9890      0.00000
    241       7.9890      0.00000
    242       7.9890      0.00000
    243       8.0796      0.00000
    244       8.0983      0.00000
    245       8.0983      0.00000
    246       8.0983      0.00000
    247       8.1475      0.00000
    248       8.1475      0.00000
    249       8.2375      0.00000
    250       8.2375      0.00000
    251       8.2375      0.00000
    252       8.4350      0.00000
    253       8.4350      0.00000
    254       8.4615      0.00000
    255       8.4615      0.00000
    256       8.4615      0.00000
    257       8.8970      0.00000
    258       9.0784      0.00000
    259       9.0784      0.00000
    260       9.0784      0.00000
    261       9.7659      0.00000
    262      10.8723      0.00000
    263      10.8723      0.00000
    264      10.9365      0.00000
    265      10.9365      0.00000
    266      10.9365      0.00000
    267      11.2631      0.00000
    268      11.2631      0.00000
    269      11.2911      0.00000
    270      11.2911      0.00000
    271      11.2911      0.00000
    272      11.3452      0.00000
    273      11.6504      0.00000
    274      11.6504      0.00000
    275      11.6504      0.00000
    276      11.9863      0.00000
    277      11.9863      0.00000
    278      11.9863      0.00000
    279      12.3653      0.00000
    280      12.4632      0.00000
    281      12.4632      0.00000
    282      12.4632      0.00000
    283      12.5038      0.00000
    284      12.7018      0.00000
    285      12.7018      0.00000
    286      12.7018      0.00000
    287      12.7761      0.00000
    288      12.7761      0.00000
    289      12.9943      0.00000
    290      12.9943      0.00000
    291      12.9943      0.00000
    292      13.0436      0.00000
    293      13.0436      0.00000
    294      13.0436      0.00000
    295      13.0602      0.00000
    296      13.0602      0.00000
    297      13.0937      0.00000
    298      13.0937      0.00000
    299      13.0937      0.00000
    300      13.3640      0.00000
    301      13.3640      0.00000
    302      13.3640      0.00000
    303      13.4035      0.00000
    304      13.4035      0.00000
    305      13.5934      0.00000
    306      13.7192      0.00000
    307      13.7192      0.00000
    308      13.7192      0.00000
    309      13.9361      0.00000
    310      13.9361      0.00000
    311      14.7393      0.00000
    312      14.7393      0.00000
    313      14.7393      0.00000
    314      14.8298      0.00000
    315      14.8352      0.00000
    316      14.8352      0.00000
    317      14.8352      0.00000
    318      14.9983      0.00000
    319      14.9983      0.00000
    320      14.9983      0.00000
    321      15.3521      0.00000
    322      15.3521      0.00000
    323      15.3521      0.00000
    324      15.3687      0.00000
    325      15.3687      0.00000
    326      15.3687      0.00000
    327      15.3739      0.00000
    328      15.3918      0.00000
    329      15.3918      0.00000
    330      15.5223      0.00000
    331      15.5356      0.00000
    332      15.5356      0.00000
    333      15.5356      0.00000
    334      15.6142      0.00000
    335      15.6142      0.00000
    336      15.6142      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6202      1.00000
      2     -51.6194      1.00000
      3     -51.6178      1.00000
      4     -51.6178      1.00000
      5     -51.6171      1.00000
      6     -51.6159      1.00000
      7     -51.6146      1.00000
      8     -51.6145      1.00000
      9     -51.6145      1.00000
     10     -51.6141      1.00000
     11     -51.6140      1.00000
     12     -51.6140      1.00000
     13     -51.6104      1.00000
     14     -51.6103      1.00000
     15     -51.6099      1.00000
     16     -51.6099      1.00000
     17     -51.6099      1.00000
     18     -51.6098      1.00000
     19     -51.6095      1.00000
     20     -51.6095      1.00000
     21     -51.6088      1.00000
     22     -51.6085      1.00000
     23     -51.6084      1.00000
     24     -51.6084      1.00000
     25     -51.5982      1.00000
     26     -51.5947      1.00000
     27     -51.5947      1.00000
     28     -51.5947      1.00000
     29     -51.5881      1.00000
     30     -51.5881      1.00000
     31     -51.5878      1.00000
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    307      13.7845      0.00000
    308      13.8045      0.00000
    309      13.8267      0.00000
    310      13.8267      0.00000
    311      13.9843      0.00000
    312      14.0937      0.00000
    313      14.3352      0.00000
    314      14.3352      0.00000
    315      14.3948      0.00000
    316      14.5977      0.00000
    317      14.5977      0.00000
    318      14.6854      0.00000
    319      14.8889      0.00000
    320      14.9431      0.00000
    321      15.0336      0.00000
    322      15.0336      0.00000
    323      15.1283      0.00000
    324      15.1338      0.00000
    325      15.1338      0.00000
    326      15.1879      0.00000
    327      15.2767      0.00000
    328      15.2767      0.00000
    329      15.4152      0.00000
    330      15.4263      0.00000
    331      15.5263      0.00000
    332      15.5289      0.00000
    333      15.5938      0.00000
    334      15.5938      0.00000
    335      15.6841      0.00000
    336      15.8076      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6195      1.00000
      2     -51.6195      1.00000
      3     -51.6195      1.00000
      4     -51.6176      1.00000
      5     -51.6154      1.00000
      6     -51.6154      1.00000
      7     -51.6154      1.00000
      8     -51.6147      1.00000
      9     -51.6147      1.00000
     10     -51.6147      1.00000
     11     -51.6139      1.00000
     12     -51.6139      1.00000
     13     -51.6102      1.00000
     14     -51.6102      1.00000
     15     -51.6102      1.00000
     16     -51.6100      1.00000
     17     -51.6100      1.00000
     18     -51.6100      1.00000
     19     -51.6093      1.00000
     20     -51.6093      1.00000
     21     -51.6087      1.00000
     22     -51.6087      1.00000
     23     -51.6087      1.00000
     24     -51.6080      1.00000
     25     -51.5982      1.00000
     26     -51.5947      1.00000
     27     -51.5947      1.00000
     28     -51.5947      1.00000
     29     -51.5881      1.00000
     30     -51.5881      1.00000
     31     -51.5878      1.00000
     32     -51.5878      1.00000
     33     -51.5878      1.00000
     34     -51.5868      1.00000
     35     -51.5868      1.00000
     36     -51.5868      1.00000
     37     -51.5595      1.00000
     38     -51.5590      1.00000
     39     -51.5590      1.00000
     40     -51.5590      1.00000
     41     -51.5589      1.00000
     42     -51.5589      1.00000
     43     -51.5580      1.00000
     44     -51.5580      1.00000
     45     -51.5580      1.00000
     46     -51.5577      1.00000
     47     -51.5577      1.00000
     48     -51.5577      1.00000
     49      -8.2967      1.00000
     50      -8.2244      1.00000
     51      -8.2244      1.00000
     52      -8.2244      1.00000
     53      -7.7656      1.00000
     54      -7.7656      1.00000
     55      -7.7656      1.00000
     56      -7.5508      1.00000
     57      -6.8084      1.00000
     58      -6.8084      1.00000
     59      -6.8084      1.00000
     60      -6.7289      1.00000
     61      -6.6080      1.00000
     62      -6.6080      1.00000
     63      -6.6053      1.00000
     64      -6.6053      1.00000
     65      -6.6053      1.00000
     66      -6.5609      1.00000
     67      -6.5609      1.00000
     68      -6.5609      1.00000
     69      -6.4264      1.00000
     70      -6.4264      1.00000
     71      -6.4264      1.00000
     72      -6.3558      1.00000
     73      -6.3558      1.00000
     74      -6.3457      1.00000
     75      -6.3457      1.00000
     76      -6.3457      1.00000
     77      -5.8887      1.00000
     78      -5.8887      1.00000
     79      -5.8887      1.00000
     80      -5.8731      1.00000
     81      -0.6421      1.00000
     82      -0.6421      1.00000
     83      -0.6421      1.00000
     84      -0.5690      1.00000
     85      -0.3776      1.00000
     86      -0.3776      1.00000
     87      -0.3776      1.00000
     88       0.4167      1.00000
     89       0.4694      1.00000
     90       0.4694      1.00000
     91       0.4694      1.00000
     92       0.4851      1.00000
     93       0.4851      1.00000
     94       0.4851      1.00000
     95       0.5629      1.00000
     96       0.5629      1.00000
     97       0.9377      1.00000
     98       0.9377      1.00000
     99       0.9819      1.00000
    100       0.9819      1.00000
    101       0.9819      1.00000
    102       1.0580      1.00000
    103       1.0580      1.00000
    104       1.0580      1.00000
    105       1.2230      1.00000
    106       1.2230      1.00000
    107       1.2230      1.00000
    108       1.3752      1.00000
    109       1.7257      1.00000
    110       1.7257      1.00000
    111       1.7257      1.00000
    112       1.8376      1.00000
    113       1.8973      1.00000
    114       1.8973      1.00000
    115       1.8973      1.00000
    116       1.9818      1.00000
    117       1.9818      1.00000
    118       2.0289      1.00000
    119       2.0289      1.00000
    120       2.0289      1.00000
    121       2.3452      1.00000
    122       2.3452      1.00000
    123       2.3452      1.00000
    124       2.4606      1.00000
    125       2.4606      1.00000
    126       2.4606      1.00000
    127       2.5614      1.00000
    128       2.5794      1.00000
    129       2.5794      1.00000
    130       2.5858      1.00000
    131       2.5858      1.00000
    132       2.5858      1.00000
    133       2.5871      1.00000
    134       2.5871      1.00000
    135       2.5871      1.00000
    136       2.6259      1.00000
    137       2.6259      1.00000
    138       2.6424      1.00000
    139       2.6424      1.00000
    140       2.6424      1.00000
    141       2.8082      1.00000
    142       2.8986      1.00000
    143       2.8986      1.00000
    144       2.8986      1.00000
    145       2.9778      1.00000
    146       2.9778      1.00000
    147       2.9778      1.00000
    148       3.0518      1.00000
    149       3.0518      1.00000
    150       3.0518      1.00000
    151       3.0777      1.00000
    152       3.0777      1.00000
    153       3.4130      1.00000
    154       3.4130      1.00000
    155       3.4130      1.00000
    156       3.5245      1.00000
    157       3.7994      1.00000
    158       3.7994      1.00000
    159       3.7994      1.00000
    160       3.8045      1.00000
    161       3.8045      1.00000
    162       4.0843      1.00000
    163       4.0843      1.00000
    164       4.0843      1.00000
    165       4.4889      1.00000
    166       4.6039      1.00000
    167       4.6039      1.00000
    168       4.6039      1.00000
    169       4.8416      1.00000
    170       4.8416      1.00000
    171       4.8416      1.00000
    172       4.9427      1.00000
    173       4.9427      1.00000
    174       4.9763      1.00000
    175       4.9763      1.00000
    176       4.9763      1.00000
    177       5.1641      1.00000
    178       5.1641      1.00000
    179       5.2110      1.00000
    180       5.2110      1.00000
    181       5.2110      1.00000
    182       5.2210      1.00000
    183       5.2210      1.00000
    184       5.2210      1.00000
    185       5.3461      1.00000
    186       5.3461      1.00000
    187       5.3461      1.00000
    188       5.3682      1.00000
    189       5.5315      1.00000
    190       5.5315      1.00000
    191       5.5315      1.00000
    192       5.5983      1.00000
    193       5.5983      1.00000
    194       5.5983      1.00000
    195       5.6021      1.00000
    196       5.6380      1.00000
    197       5.6380      1.00000
    198       5.6435      1.00000
    199       5.6435      1.00000
    200       5.6435      1.00000
    201       5.6575      1.00000
    202       5.6586      1.00000
    203       5.6586      1.00000
    204       5.6586      1.00000
    205       5.7665      1.00000
    206       5.7665      1.00000
    207       5.7745      1.00000
    208       5.7745      1.00000
    209       5.7745      1.00000
    210       5.9117      1.00000
    211       5.9117      1.00000
    212       5.9117      1.00000
    213       5.9491      1.00000
    214       5.9491      1.00000
    215       5.9491      1.00000
    216       5.9601      1.00000
    217       5.9601      1.00000
    218       5.9601      1.00000
    219       6.0425      1.00000
    220       6.0425      1.00000
    221       6.0425      1.00000
    222       6.0476      1.00000
    223       6.0476      1.00000
    224       6.0859      1.00000
    225       7.0917      0.29578
    226       7.0917      0.22670
    227       7.0917      0.22670
    228       7.3181     -0.07440
    229       7.3181     -0.02617
    230       7.3181     -0.02589
    231       7.3713     -0.02821
    232       7.4512     -0.02750
    233       7.4512     -0.00535
    234       7.4512     -0.00378
    235       7.4874     -0.00400
    236       7.4874      0.00000
    237       7.5497      0.00000
    238       7.5497      0.00000
    239       7.5662      0.00000
    240       7.5662      0.00000
    241       7.5662      0.00000
    242       7.7730      0.00000
    243       7.7730      0.00000
    244       7.7730      0.00000
    245       7.8366      0.00000
    246       7.9406      0.00000
    247       7.9406      0.00000
    248       7.9406      0.00000
    249       8.1080      0.00000
    250       8.1080      0.00000
    251       8.1446      0.00000
    252       8.1446      0.00000
    253       8.1446      0.00000
    254       8.3738      0.00000
    255       8.3738      0.00000
    256       8.3738      0.00000
    257       9.4929      0.00000
    258       9.4929      0.00000
    259       9.4929      0.00000
    260       9.6667      0.00000
    261      10.2142      0.00000
    262      10.2142      0.00000
    263      10.2142      0.00000
    264      10.2737      0.00000
    265      10.2737      0.00000
    266      10.2737      0.00000
    267      10.3070      0.00000
    268      10.3070      0.00000
    269      10.9144      0.00000
    270      10.9144      0.00000
    271      10.9144      0.00000
    272      11.0174      0.00000
    273      11.5677      0.00000
    274      11.5677      0.00000
    275      11.5677      0.00000
    276      11.7146      0.00000
    277      11.7146      0.00000
    278      11.7146      0.00000
    279      11.8796      0.00000
    280      11.8796      0.00000
    281      11.9140      0.00000
    282      11.9754      0.00000
    283      11.9754      0.00000
    284      11.9754      0.00000
    285      12.3620      0.00000
    286      12.3620      0.00000
    287      12.3620      0.00000
    288      12.4277      0.00000
    289      12.8183      0.00000
    290      12.8183      0.00000
    291      12.8183      0.00000
    292      13.4052      0.00000
    293      13.5432      0.00000
    294      13.5432      0.00000
    295      13.5432      0.00000
    296      13.5648      0.00000
    297      13.5648      0.00000
    298      13.5648      0.00000
    299      13.6366      0.00000
    300      13.6366      0.00000
    301      13.6366      0.00000
    302      13.9312      0.00000
    303      13.9312      0.00000
    304      14.0148      0.00000
    305      14.0148      0.00000
    306      14.0434      0.00000
    307      14.0434      0.00000
    308      14.0434      0.00000
    309      14.6511      0.00000
    310      14.6511      0.00000
    311      14.6511      0.00000
    312      14.7681      0.00000
    313      14.7681      0.00000
    314      14.7681      0.00000
    315      14.7734      0.00000
    316      14.7734      0.00000
    317      14.7734      0.00000
    318      14.8369      0.00000
    319      14.9833      0.00000
    320      14.9906      0.00000
    321      14.9906      0.00000
    322      15.0750      0.00000
    323      15.0750      0.00000
    324      15.0750      0.00000
    325      15.4141      0.00000
    326      15.4141      0.00000
    327      15.4141      0.00000
    328      15.6557      0.00000
    329      15.6557      0.00000
    330      15.6557      0.00000
    331      15.6617      0.00000
    332      15.6617      0.00000
    333      15.7708      0.00000
    334      15.9056      0.00000
    335      15.9056      0.00000
    336      15.9056      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6203      1.00000
      2     -51.6174      1.00000
      3     -51.6174      1.00000
      4     -51.6174      1.00000
      5     -51.6166      1.00000
      6     -51.6166      1.00000
      7     -51.6138      1.00000
      8     -51.6138      1.00000
      9     -51.6138      1.00000
     10     -51.6136      1.00000
     11     -51.6136      1.00000
     12     -51.6136      1.00000
     13     -51.6097      1.00000
     14     -51.6097      1.00000
     15     -51.6091      1.00000
     16     -51.6091      1.00000
     17     -51.6091      1.00000
     18     -51.6089      1.00000
     19     -51.6089      1.00000
     20     -51.6089      1.00000
     21     -51.6083      1.00000
     22     -51.6076      1.00000
     23     -51.6076      1.00000
     24     -51.6076      1.00000
     25     -51.5965      1.00000
     26     -51.5930      1.00000
     27     -51.5930      1.00000
     28     -51.5930      1.00000
     29     -51.5862      1.00000
     30     -51.5862      1.00000
     31     -51.5860      1.00000
     32     -51.5860      1.00000
     33     -51.5860      1.00000
     34     -51.5849      1.00000
     35     -51.5849      1.00000
     36     -51.5849      1.00000
     37     -51.5586      1.00000
     38     -51.5585      1.00000
     39     -51.5585      1.00000
     40     -51.5585      1.00000
     41     -51.5580      1.00000
     42     -51.5580      1.00000
     43     -51.5573      1.00000
     44     -51.5573      1.00000
     45     -51.5573      1.00000
     46     -51.5570      1.00000
     47     -51.5570      1.00000
     48     -51.5570      1.00000
     49      -8.7718      1.00000
     50      -7.9185      1.00000
     51      -7.9185      1.00000
     52      -7.9185      1.00000
     53      -7.8363      1.00000
     54      -7.8155      1.00000
     55      -7.8155      1.00000
     56      -7.1790      1.00000
     57      -6.9417      1.00000
     58      -6.9417      1.00000
     59      -6.8301      1.00000
     60      -6.8301      1.00000
     61      -6.8301      1.00000
     62      -6.7785      1.00000
     63      -6.7785      1.00000
     64      -6.7785      1.00000
     65      -6.7264      1.00000
     66      -6.7264      1.00000
     67      -6.7264      1.00000
     68      -6.4205      1.00000
     69      -6.4205      1.00000
     70      -6.4205      1.00000
     71      -6.3317      1.00000
     72      -6.3317      1.00000
     73      -6.3317      1.00000
     74      -6.1721      1.00000
     75      -6.1721      1.00000
     76      -6.1721      1.00000
     77      -6.0321      1.00000
     78      -5.7957      1.00000
     79      -5.7957      1.00000
     80      -5.7957      1.00000
     81      -1.5889      1.00000
     82      -0.7826      1.00000
     83      -0.2559      1.00000
     84      -0.2559      1.00000
     85      -0.2559      1.00000
     86      -0.0112      1.00000
     87      -0.0112      1.00000
     88       0.1806      1.00000
     89       0.1806      1.00000
     90       0.1806      1.00000
     91       0.3399      1.00000
     92       0.5175      1.00000
     93       0.5175      1.00000
     94       0.5645      1.00000
     95       0.5645      1.00000
     96       0.5645      1.00000
     97       0.9919      1.00000
     98       0.9919      1.00000
     99       1.0911      1.00000
    100       1.0911      1.00000
    101       1.0911      1.00000
    102       1.1380      1.00000
    103       1.1380      1.00000
    104       1.1380      1.00000
    105       1.4834      1.00000
    106       1.7863      1.00000
    107       1.7863      1.00000
    108       1.7863      1.00000
    109       1.8675      1.00000
    110       1.9084      1.00000
    111       1.9084      1.00000
    112       1.9468      1.00000
    113       1.9468      1.00000
    114       1.9468      1.00000
    115       1.9571      1.00000
    116       1.9571      1.00000
    117       1.9571      1.00000
    118       1.9908      1.00000
    119       1.9908      1.00000
    120       2.0209      1.00000
    121       2.0778      1.00000
    122       2.0778      1.00000
    123       2.0778      1.00000
    124       2.0977      1.00000
    125       2.0977      1.00000
    126       2.0977      1.00000
    127       2.2802      1.00000
    128       2.2802      1.00000
    129       2.2802      1.00000
    130       2.3557      1.00000
    131       2.3557      1.00000
    132       2.5157      1.00000
    133       2.5157      1.00000
    134       2.5157      1.00000
    135       2.5295      1.00000
    136       2.5295      1.00000
    137       2.8838      1.00000
    138       2.9394      1.00000
    139       2.9394      1.00000
    140       2.9394      1.00000
    141       2.9562      1.00000
    142       2.9562      1.00000
    143       2.9562      1.00000
    144       3.0179      1.00000
    145       3.0179      1.00000
    146       3.0179      1.00000
    147       3.0395      1.00000
    148       3.0395      1.00000
    149       3.0395      1.00000
    150       3.0713      1.00000
    151       3.0713      1.00000
    152       3.2452      1.00000
    153       3.2452      1.00000
    154       3.2452      1.00000
    155       3.5375      1.00000
    156       3.5375      1.00000
    157       3.5375      1.00000
    158       3.6220      1.00000
    159       3.9297      1.00000
    160       3.9297      1.00000
    161       3.9297      1.00000
    162       4.0936      1.00000
    163       4.0936      1.00000
    164       4.0936      1.00000
    165       4.2347      1.00000
    166       4.2347      1.00000
    167       4.2347      1.00000
    168       4.4526      1.00000
    169       4.4526      1.00000
    170       4.4526      1.00000
    171       4.7363      1.00000
    172       4.7363      1.00000
    173       4.7363      1.00000
    174       4.7850      1.00000
    175       4.7857      1.00000
    176       4.7857      1.00000
    177       5.1154      1.00000
    178       5.1154      1.00000
    179       5.1534      1.00000
    180       5.1534      1.00000
    181       5.1534      1.00000
    182       5.3315      1.00000
    183       5.3315      1.00000
    184       5.3315      1.00000
    185       5.3693      1.00000
    186       5.6139      1.00000
    187       5.6139      1.00000
    188       5.6139      1.00000
    189       5.6295      1.00000
    190       5.6295      1.00000
    191       5.6295      1.00000
    192       5.6341      1.00000
    193       5.6341      1.00000
    194       5.6341      1.00000
    195       5.6593      1.00000
    196       5.6593      1.00000
    197       5.6593      1.00000
    198       5.6668      1.00000
    199       5.6668      1.00000
    200       5.6668      1.00000
    201       5.6984      1.00000
    202       5.6984      1.00000
    203       5.7086      1.00000
    204       5.7691      1.00000
    205       5.7691      1.00000
    206       5.7691      1.00000
    207       5.7783      1.00000
    208       5.7783      1.00000
    209       5.7783      1.00000
    210       5.8709      1.00000
    211       5.8709      1.00000
    212       5.8709      1.00000
    213       6.0345      1.00000
    214       6.0345      1.00000
    215       6.0369      1.00000
    216       6.1478      1.00000
    217       6.1478      1.00000
    218       6.1478      1.00000
    219       6.2979      1.00000
    220       6.2979      1.00000
    221       6.2979      1.00000
    222       6.3755      1.00000
    223       6.3755      1.00000
    224       6.3755      1.00000
    225       6.5520      1.16215
    226       6.5520      1.22120
    227       6.5520      1.22120
    228       6.6045      1.19244
    229       6.6045      0.87342
    230       6.6045      0.87047
    231       6.7190      0.51336
    232       6.7190      0.39474
    233       6.9094      0.04007
    234       6.9094      0.03152
    235       6.9094      0.02980
    236       7.0122      0.00000
    237       7.9892      0.00000
    238       7.9892      0.00000
    239       7.9892      0.00000
    240       7.9903      0.00000
    241       7.9903      0.00000
    242       7.9903      0.00000
    243       8.0802      0.00000
    244       8.0991      0.00000
    245       8.0991      0.00000
    246       8.0991      0.00000
    247       8.1484      0.00000
    248       8.1484      0.00000
    249       8.2379      0.00000
    250       8.2379      0.00000
    251       8.2379      0.00000
    252       8.4354      0.00000
    253       8.4354      0.00000
    254       8.4620      0.00000
    255       8.4620      0.00000
    256       8.4620      0.00000
    257       8.8972      0.00000
    258       9.0789      0.00000
    259       9.0789      0.00000
    260       9.0789      0.00000
    261       9.7663      0.00000
    262      10.8726      0.00000
    263      10.8726      0.00000
    264      10.9367      0.00000
    265      10.9367      0.00000
    266      10.9367      0.00000
    267      11.2636      0.00000
    268      11.2636      0.00000
    269      11.2915      0.00000
    270      11.2915      0.00000
    271      11.2915      0.00000
    272      11.3454      0.00000
    273      11.6508      0.00000
    274      11.6508      0.00000
    275      11.6508      0.00000
    276      11.9869      0.00000
    277      11.9869      0.00000
    278      11.9869      0.00000
    279      12.3655      0.00000
    280      12.4634      0.00000
    281      12.4634      0.00000
    282      12.4634      0.00000
    283      12.5041      0.00000
    284      12.7020      0.00000
    285      12.7020      0.00000
    286      12.7020      0.00000
    287      12.7764      0.00000
    288      12.7764      0.00000
    289      12.9945      0.00000
    290      12.9945      0.00000
    291      12.9945      0.00000
    292      13.0437      0.00000
    293      13.0437      0.00000
    294      13.0437      0.00000
    295      13.0604      0.00000
    296      13.0604      0.00000
    297      13.0939      0.00000
    298      13.0939      0.00000
    299      13.0939      0.00000
    300      13.3643      0.00000
    301      13.3643      0.00000
    302      13.3643      0.00000
    303      13.4037      0.00000
    304      13.4037      0.00000
    305      13.5936      0.00000
    306      13.7194      0.00000
    307      13.7194      0.00000
    308      13.7194      0.00000
    309      13.9363      0.00000
    310      13.9363      0.00000
    311      14.7394      0.00000
    312      14.7394      0.00000
    313      14.7394      0.00000
    314      14.8301      0.00000
    315      14.8354      0.00000
    316      14.8354      0.00000
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    318      14.9985      0.00000
    319      14.9985      0.00000
    320      14.9985      0.00000
    321      15.3522      0.00000
    322      15.3522      0.00000
    323      15.3522      0.00000
    324      15.3688      0.00000
    325      15.3688      0.00000
    326      15.3688      0.00000
    327      15.3740      0.00000
    328      15.3919      0.00000
    329      15.3919      0.00000
    330      15.5223      0.00000
    331      15.5358      0.00000
    332      15.5358      0.00000
    333      15.5358      0.00000
    334      15.6143      0.00000
    335      15.6143      0.00000
    336      15.6143      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6197      1.00000
      2     -51.6189      1.00000
      3     -51.6173      1.00000
      4     -51.6173      1.00000
      5     -51.6166      1.00000
      6     -51.6154      1.00000
      7     -51.6141      1.00000
      8     -51.6139      1.00000
      9     -51.6139      1.00000
     10     -51.6136      1.00000
     11     -51.6135      1.00000
     12     -51.6135      1.00000
     13     -51.6097      1.00000
     14     -51.6096      1.00000
     15     -51.6092      1.00000
     16     -51.6091      1.00000
     17     -51.6091      1.00000
     18     -51.6090      1.00000
     19     -51.6088      1.00000
     20     -51.6088      1.00000
     21     -51.6081      1.00000
     22     -51.6078      1.00000
     23     -51.6076      1.00000
     24     -51.6076      1.00000
     25     -51.5965      1.00000
     26     -51.5930      1.00000
     27     -51.5930      1.00000
     28     -51.5930      1.00000
     29     -51.5862      1.00000
     30     -51.5862      1.00000
     31     -51.5860      1.00000
     32     -51.5860      1.00000
     33     -51.5860      1.00000
     34     -51.5849      1.00000
     35     -51.5849      1.00000
     36     -51.5849      1.00000
     37     -51.5587      1.00000
     38     -51.5585      1.00000
     39     -51.5585      1.00000
     40     -51.5583      1.00000
     41     -51.5581      1.00000
     42     -51.5580      1.00000
     43     -51.5573      1.00000
     44     -51.5573      1.00000
     45     -51.5573      1.00000
     46     -51.5570      1.00000
     47     -51.5570      1.00000
     48     -51.5570      1.00000
     49      -8.5683      1.00000
     50      -8.4683      1.00000
     51      -7.8909      1.00000
     52      -7.8909      1.00000
     53      -7.8101      1.00000
     54      -7.7665      1.00000
     55      -7.3041      1.00000
     56      -7.3036      1.00000
     57      -7.1933      1.00000
     58      -7.0657      1.00000
     59      -7.0657      1.00000
     60      -6.9790      1.00000
     61      -6.7227      1.00000
     62      -6.7227      1.00000
     63      -6.7022      1.00000
     64      -6.6573      1.00000
     65      -6.5791      1.00000
     66      -6.5791      1.00000
     67      -6.5776      1.00000
     68      -6.4720      1.00000
     69      -6.4436      1.00000
     70      -6.3389      1.00000
     71      -6.3389      1.00000
     72      -6.3122      1.00000
     73      -6.3122      1.00000
     74      -6.2691      1.00000
     75      -6.2475      1.00000
     76      -6.2475      1.00000
     77      -5.9250      1.00000
     78      -5.8760      1.00000
     79      -5.8136      1.00000
     80      -5.8136      1.00000
     81      -1.0932      1.00000
     82      -0.9400      1.00000
     83      -0.5534      1.00000
     84      -0.3995      1.00000
     85      -0.0061      1.00000
     86       0.1338      1.00000
     87       0.1338      1.00000
     88       0.1646      1.00000
     89       0.1924      1.00000
     90       0.1924      1.00000
     91       0.2766      1.00000
     92       0.2766      1.00000
     93       0.3296      1.00000
     94       0.3945      1.00000
     95       0.4127      1.00000
     96       0.5619      1.00000
     97       0.5619      1.00000
     98       0.9430      1.00000
     99       1.0956      1.00000
    100       1.1611      1.00000
    101       1.2571      1.00000
    102       1.2994      1.00000
    103       1.3598      1.00000
    104       1.3598      1.00000
    105       1.3756      1.00000
    106       1.5015      1.00000
    107       1.5207      1.00000
    108       1.5207      1.00000
    109       1.5300      1.00000
    110       1.5582      1.00000
    111       1.8063      1.00000
    112       1.8063      1.00000
    113       1.8139      1.00000
    114       1.8234      1.00000
    115       1.8280      1.00000
    116       1.8738      1.00000
    117       1.9064      1.00000
    118       1.9064      1.00000
    119       1.9304      1.00000
    120       2.1282      1.00000
    121       2.3159      1.00000
    122       2.3313      1.00000
    123       2.3362      1.00000
    124       2.3362      1.00000
    125       2.3549      1.00000
    126       2.3728      1.00000
    127       2.4378      1.00000
    128       2.4378      1.00000
    129       2.5825      1.00000
    130       2.6069      1.00000
    131       2.6069      1.00000
    132       2.6296      1.00000
    133       2.6446      1.00000
    134       2.6446      1.00000
    135       2.6593      1.00000
    136       2.6612      1.00000
    137       2.6612      1.00000
    138       2.6911      1.00000
    139       2.8250      1.00000
    140       2.8560      1.00000
    141       2.9562      1.00000
    142       2.9655      1.00000
    143       2.9922      1.00000
    144       2.9922      1.00000
    145       3.0809      1.00000
    146       3.0809      1.00000
    147       3.1251      1.00000
    148       3.1251      1.00000
    149       3.1549      1.00000
    150       3.1750      1.00000
    151       3.2641      1.00000
    152       3.2641      1.00000
    153       3.4475      1.00000
    154       3.4551      1.00000
    155       3.4551      1.00000
    156       3.4647      1.00000
    157       3.6123      1.00000
    158       3.7164      1.00000
    159       3.8883      1.00000
    160       3.8904      1.00000
    161       3.8904      1.00000
    162       4.0084      1.00000
    163       4.0084      1.00000
    164       4.0548      1.00000
    165       4.1390      1.00000
    166       4.1482      1.00000
    167       4.1743      1.00000
    168       4.1743      1.00000
    169       4.2797      1.00000
    170       4.2797      1.00000
    171       4.2905      1.00000
    172       4.3487      1.00000
    173       4.7822      1.00000
    174       4.7822      1.00000
    175       4.9074      1.00000
    176       4.9074      1.00000
    177       5.0948      1.00000
    178       5.1091      1.00000
    179       5.2764      1.00000
    180       5.3364      1.00000
    181       5.3510      1.00000
    182       5.3567      1.00000
    183       5.3892      1.00000
    184       5.4155      1.00000
    185       5.4320      1.00000
    186       5.4539      1.00000
    187       5.4539      1.00000
    188       5.5261      1.00000
    189       5.5347      1.00000
    190       5.5347      1.00000
    191       5.6002      1.00000
    192       5.6002      1.00000
    193       5.6213      1.00000
    194       5.6237      1.00000
    195       5.6404      1.00000
    196       5.6404      1.00000
    197       5.6568      1.00000
    198       5.6568      1.00000
    199       5.6603      1.00000
    200       5.6854      1.00000
    201       5.6855      1.00000
    202       5.6864      1.00000
    203       5.6864      1.00000
    204       5.6942      1.00000
    205       5.7487      1.00000
    206       5.7487      1.00000
    207       5.7508      1.00000
    208       5.7687      1.00000
    209       5.7999      1.00000
    210       5.7999      1.00000
    211       5.8459      1.00000
    212       5.9432      1.00000
    213       5.9787      1.00000
    214       5.9787      1.00000
    215       6.0102      1.00000
    216       6.0960      1.00000
    217       6.1324      1.00000
    218       6.1324      1.00000
    219       6.1747      1.00000
    220       6.1747      1.00000
    221       6.2673      1.00000
    222       6.2802      1.00000
    223       6.3810      1.00000
    224       6.3810      1.00000
    225       6.7229      1.06252
    226       6.7981      0.90773
    227       6.7981      0.90773
    228       6.9214      0.48094
    229       7.1568      0.04294
    230       7.1586      0.04202
    231       7.1586      0.02502
    232       7.2394      0.00652
    233       7.2635     -0.00084
    234       7.3250     -0.00142
    235       7.3368     -0.00146
    236       7.3368      0.00000
    237       7.4793      0.00000
    238       7.5198      0.00000
    239       7.5198      0.00000
    240       7.5781      0.00000
    241       7.6519      0.00000
    242       7.6519      0.00000
    243       7.6567      0.00000
    244       7.7460      0.00000
    245       7.9251      0.00000
    246       7.9251      0.00000
    247       7.9590      0.00000
    248       8.0355      0.00000
    249       8.0615      0.00000
    250       8.0615      0.00000
    251       8.1546      0.00000
    252       8.1977      0.00000
    253       8.2580      0.00000
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    255       8.3360      0.00000
    256       8.4305      0.00000
    257       9.5220      0.00000
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    259      10.0031      0.00000
    260      10.0743      0.00000
    261      10.1388      0.00000
    262      10.1388      0.00000
    263      10.4022      0.00000
    264      10.4022      0.00000
    265      10.4127      0.00000
    266      10.6261      0.00000
    267      11.1232      0.00000
    268      11.2455      0.00000
    269      11.2455      0.00000
    270      11.3030      0.00000
    271      11.4986      0.00000
    272      11.5840      0.00000
    273      11.5929      0.00000
    274      11.5929      0.00000
    275      11.8245      0.00000
    276      11.8421      0.00000
    277      11.9402      0.00000
    278      12.1360      0.00000
    279      12.1360      0.00000
    280      12.4590      0.00000
    281      12.4590      0.00000
    282      12.6831      0.00000
    283      12.7160      0.00000
    284      12.7160      0.00000
    285      12.7797      0.00000
    286      12.7869      0.00000
    287      12.8319      0.00000
    288      12.8319      0.00000
    289      12.9436      0.00000
    290      12.9436      0.00000
    291      12.9976      0.00000
    292      13.0215      0.00000
    293      13.1089      0.00000
    294      13.1089      0.00000
    295      13.1481      0.00000
    296      13.2102      0.00000
    297      13.2102      0.00000
    298      13.2717      0.00000
    299      13.2763      0.00000
    300      13.3059      0.00000
    301      13.3856      0.00000
    302      13.4440      0.00000
    303      13.6191      0.00000
    304      13.6294      0.00000
    305      13.6463      0.00000
    306      13.7870      0.00000
    307      13.7870      0.00000
    308      13.9052      0.00000
    309      13.9224      0.00000
    310      13.9392      0.00000
    311      13.9739      0.00000
    312      14.0797      0.00000
    313      14.2211      0.00000
    314      14.2211      0.00000
    315      14.2967      0.00000
    316      14.3091      0.00000
    317      14.4140      0.00000
    318      14.5014      0.00000
    319      14.5014      0.00000
    320      14.6943      0.00000
    321      14.6943      0.00000
    322      14.9513      0.00000
    323      14.9639      0.00000
    324      14.9855      0.00000
    325      14.9855      0.00000
    326      15.1814      0.00000
    327      15.1814      0.00000
    328      15.1943      0.00000
    329      15.2640      0.00000
    330      15.2931      0.00000
    331      15.3312      0.00000
    332      15.3312      0.00000
    333      15.4391      0.00000
    334      15.4526      0.00000
    335      15.4958      0.00000
    336      15.4964      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6189      1.00000
      2     -51.6189      1.00000
      3     -51.6188      1.00000
      4     -51.6174      1.00000
      5     -51.6151      1.00000
      6     -51.6151      1.00000
      7     -51.6148      1.00000
      8     -51.6141      1.00000
      9     -51.6139      1.00000
     10     -51.6139      1.00000
     11     -51.6135      1.00000
     12     -51.6133      1.00000
     13     -51.6095      1.00000
     14     -51.6095      1.00000
     15     -51.6094      1.00000
     16     -51.6093      1.00000
     17     -51.6091      1.00000
     18     -51.6091      1.00000
     19     -51.6086      1.00000
     20     -51.6085      1.00000
     21     -51.6081      1.00000
     22     -51.6081      1.00000
     23     -51.6077      1.00000
     24     -51.6075      1.00000
     25     -51.5965      1.00000
     26     -51.5930      1.00000
     27     -51.5930      1.00000
     28     -51.5930      1.00000
     29     -51.5862      1.00000
     30     -51.5862      1.00000
     31     -51.5860      1.00000
     32     -51.5860      1.00000
     33     -51.5860      1.00000
     34     -51.5849      1.00000
     35     -51.5849      1.00000
     36     -51.5849      1.00000
     37     -51.5588      1.00000
     38     -51.5585      1.00000
     39     -51.5583      1.00000
     40     -51.5583      1.00000
     41     -51.5582      1.00000
     42     -51.5581      1.00000
     43     -51.5573      1.00000
     44     -51.5573      1.00000
     45     -51.5573      1.00000
     46     -51.5570      1.00000
     47     -51.5570      1.00000
     48     -51.5570      1.00000
     49      -8.3845      1.00000
     50      -8.3006      1.00000
     51      -8.3006      1.00000
     52      -8.2237      1.00000
     53      -7.5103      1.00000
     54      -7.5103      1.00000
     55      -7.4955      1.00000
     56      -7.4946      1.00000
     57      -7.0967      1.00000
     58      -7.0967      1.00000
     59      -7.0755      1.00000
     60      -6.8632      1.00000
     61      -6.6288      1.00000
     62      -6.6288      1.00000
     63      -6.6203      1.00000
     64      -6.6136      1.00000
     65      -6.5926      1.00000
     66      -6.5898      1.00000
     67      -6.5413      1.00000
     68      -6.5413      1.00000
     69      -6.4303      1.00000
     70      -6.4303      1.00000
     71      -6.3427      1.00000
     72      -6.3385      1.00000
     73      -6.3333      1.00000
     74      -6.3126      1.00000
     75      -6.2447      1.00000
     76      -6.2447      1.00000
     77      -5.9126      1.00000
     78      -5.8720      1.00000
     79      -5.8720      1.00000
     80      -5.8090      1.00000
     81      -0.7357      1.00000
     82      -0.7338      1.00000
     83      -0.7338      1.00000
     84      -0.5224      1.00000
     85      -0.3064      1.00000
     86      -0.2725      1.00000
     87      -0.2725      1.00000
     88       0.3002      1.00000
     89       0.3172      1.00000
     90       0.3235      1.00000
     91       0.3235      1.00000
     92       0.4253      1.00000
     93       0.6384      1.00000
     94       0.6820      1.00000
     95       0.7306      1.00000
     96       0.7306      1.00000
     97       0.8682      1.00000
     98       0.9434      1.00000
     99       0.9434      1.00000
    100       0.9663      1.00000
    101       1.1288      1.00000
    102       1.1498      1.00000
    103       1.1498      1.00000
    104       1.1514      1.00000
    105       1.2017      1.00000
    106       1.2017      1.00000
    107       1.3197      1.00000
    108       1.3266      1.00000
    109       1.3266      1.00000
    110       1.3402      1.00000
    111       1.4456      1.00000
    112       1.6271      1.00000
    113       1.9633      1.00000
    114       1.9671      1.00000
    115       1.9671      1.00000
    116       1.9976      1.00000
    117       2.0281      1.00000
    118       2.0396      1.00000
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    120       2.1663      1.00000
    121       2.2978      1.00000
    122       2.3069      1.00000
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    124       2.4719      1.00000
    125       2.5437      1.00000
    126       2.5548      1.00000
    127       2.5772      1.00000
    128       2.5772      1.00000
    129       2.6047      1.00000
    130       2.6944      1.00000
    131       2.6944      1.00000
    132       2.7169      1.00000
    133       2.7350      1.00000
    134       2.7350      1.00000
    135       2.7369      1.00000
    136       2.7380      1.00000
    137       2.7597      1.00000
    138       2.7674      1.00000
    139       2.7892      1.00000
    140       2.7892      1.00000
    141       2.7994      1.00000
    142       2.8779      1.00000
    143       2.9029      1.00000
    144       2.9029      1.00000
    145       2.9455      1.00000
    146       2.9455      1.00000
    147       3.0456      1.00000
    148       3.0612      1.00000
    149       3.1024      1.00000
    150       3.1370      1.00000
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    152       3.2206      1.00000
    153       3.3269      1.00000
    154       3.4598      1.00000
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    156       3.6553      1.00000
    157       3.7421      1.00000
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    159       3.8863      1.00000
    160       3.9221      1.00000
    161       3.9487      1.00000
    162       4.0285      1.00000
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    164       4.0910      1.00000
    165       4.1718      1.00000
    166       4.1803      1.00000
    167       4.1803      1.00000
    168       4.2522      1.00000
    169       4.2635      1.00000
    170       4.3049      1.00000
    171       4.3792      1.00000
    172       4.3792      1.00000
    173       4.8797      1.00000
    174       4.8961      1.00000
    175       4.9091      1.00000
    176       4.9091      1.00000
    177       5.2094      1.00000
    178       5.2215      1.00000
    179       5.2510      1.00000
    180       5.2510      1.00000
    181       5.2648      1.00000
    182       5.3199      1.00000
    183       5.3199      1.00000
    184       5.4151      1.00000
    185       5.4159      1.00000
    186       5.4708      1.00000
    187       5.4879      1.00000
    188       5.4879      1.00000
    189       5.5838      1.00000
    190       5.5883      1.00000
    191       5.5991      1.00000
    192       5.5991      1.00000
    193       5.6005      1.00000
    194       5.6168      1.00000
    195       5.6168      1.00000
    196       5.6464      1.00000
    197       5.6606      1.00000
    198       5.6640      1.00000
    199       5.6721      1.00000
    200       5.6721      1.00000
    201       5.6871      1.00000
    202       5.6871      1.00000
    203       5.6876      1.00000
    204       5.7029      1.00000
    205       5.7057      1.00000
    206       5.7199      1.00000
    207       5.7248      1.00000
    208       5.7248      1.00000
    209       5.7548      1.00000
    210       5.8837      1.00000
    211       5.9221      1.00000
    212       5.9221      1.00000
    213       5.9422      1.00000
    214       5.9593      1.00000
    215       5.9597      1.00000
    216       5.9597      1.00000
    217       6.0017      1.00000
    218       6.0017      1.00000
    219       6.0270      1.00000
    220       6.0444      1.00000
    221       6.2228      1.00000
    222       6.2228      1.00000
    223       6.2364      1.00000
    224       6.4114      1.00000
    225       7.1170      0.32626
    226       7.1742      0.12125
    227       7.1742      0.12125
    228       7.2234     -0.03774
    229       7.2303      0.00330
    230       7.2303      0.00348
    231       7.3735     -0.02939
    232       7.3959     -0.01800
    233       7.4400     -0.00486
    234       7.4681     -0.00349
    235       7.4681     -0.00311
    236       7.5020      0.00000
    237       7.5893      0.00000
    238       7.5944      0.00000
    239       7.5969      0.00000
    240       7.5969      0.00000
    241       7.6781      0.00000
    242       7.6850      0.00000
    243       7.7079      0.00000
    244       7.7079      0.00000
    245       7.7125      0.00000
    246       7.7288      0.00000
    247       7.7364      0.00000
    248       7.7364      0.00000
    249       7.8046      0.00000
    250       7.8851      0.00000
    251       7.8851      0.00000
    252       8.0279      0.00000
    253       8.0531      0.00000
    254       8.0795      0.00000
    255       8.2794      0.00000
    256       8.2794      0.00000
    257      10.0156      0.00000
    258      10.0156      0.00000
    259      10.1126      0.00000
    260      10.1295      0.00000
    261      10.2555      0.00000
    262      10.2555      0.00000
    263      10.4218      0.00000
    264      10.4528      0.00000
    265      10.6002      0.00000
    266      10.6528      0.00000
    267      10.7204      0.00000
    268      10.7204      0.00000
    269      10.8844      0.00000
    270      10.9698      0.00000
    271      11.0882      0.00000
    272      11.0882      0.00000
    273      11.2716      0.00000
    274      11.2716      0.00000
    275      11.4828      0.00000
    276      11.8658      0.00000
    277      11.8934      0.00000
    278      12.1288      0.00000
    279      12.1288      0.00000
    280      12.3079      0.00000
    281      12.3079      0.00000
    282      12.3205      0.00000
    283      12.5532      0.00000
    284      12.6018      0.00000
    285      12.8044      0.00000
    286      12.8345      0.00000
    287      12.8345      0.00000
    288      12.8821      0.00000
    289      12.8958      0.00000
    290      12.8958      0.00000
    291      12.9849      0.00000
    292      13.0246      0.00000
    293      13.1406      0.00000
    294      13.2075      0.00000
    295      13.3063      0.00000
    296      13.3252      0.00000
    297      13.3252      0.00000
    298      13.3949      0.00000
    299      13.3949      0.00000
    300      13.3959      0.00000
    301      13.4581      0.00000
    302      13.4581      0.00000
    303      13.4963      0.00000
    304      13.5315      0.00000
    305      13.7001      0.00000
    306      13.7001      0.00000
    307      13.7847      0.00000
    308      13.8047      0.00000
    309      13.8269      0.00000
    310      13.8269      0.00000
    311      13.9844      0.00000
    312      14.0938      0.00000
    313      14.3353      0.00000
    314      14.3353      0.00000
    315      14.3950      0.00000
    316      14.5978      0.00000
    317      14.5978      0.00000
    318      14.6855      0.00000
    319      14.8890      0.00000
    320      14.9432      0.00000
    321      15.0337      0.00000
    322      15.0337      0.00000
    323      15.1285      0.00000
    324      15.1341      0.00000
    325      15.1341      0.00000
    326      15.1881      0.00000
    327      15.2769      0.00000
    328      15.2769      0.00000
    329      15.4154      0.00000
    330      15.4264      0.00000
    331      15.5265      0.00000
    332      15.5290      0.00000
    333      15.5940      0.00000
    334      15.5940      0.00000
    335      15.6843      0.00000
    336      15.8078      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6190      1.00000
      2     -51.6190      1.00000
      3     -51.6190      1.00000
      4     -51.6171      1.00000
      5     -51.6149      1.00000
      6     -51.6149      1.00000
      7     -51.6149      1.00000
      8     -51.6141      1.00000
      9     -51.6141      1.00000
     10     -51.6141      1.00000
     11     -51.6134      1.00000
     12     -51.6134      1.00000
     13     -51.6095      1.00000
     14     -51.6095      1.00000
     15     -51.6095      1.00000
     16     -51.6093      1.00000
     17     -51.6093      1.00000
     18     -51.6093      1.00000
     19     -51.6085      1.00000
     20     -51.6085      1.00000
     21     -51.6080      1.00000
     22     -51.6080      1.00000
     23     -51.6080      1.00000
     24     -51.6073      1.00000
     25     -51.5965      1.00000
     26     -51.5930      1.00000
     27     -51.5930      1.00000
     28     -51.5930      1.00000
     29     -51.5862      1.00000
     30     -51.5862      1.00000
     31     -51.5860      1.00000
     32     -51.5860      1.00000
     33     -51.5860      1.00000
     34     -51.5849      1.00000
     35     -51.5849      1.00000
     36     -51.5849      1.00000
     37     -51.5588      1.00000
     38     -51.5583      1.00000
     39     -51.5583      1.00000
     40     -51.5583      1.00000
     41     -51.5582      1.00000
     42     -51.5582      1.00000
     43     -51.5573      1.00000
     44     -51.5573      1.00000
     45     -51.5573      1.00000
     46     -51.5570      1.00000
     47     -51.5570      1.00000
     48     -51.5570      1.00000
     49      -8.2966      1.00000
     50      -8.2244      1.00000
     51      -8.2244      1.00000
     52      -8.2244      1.00000
     53      -7.7655      1.00000
     54      -7.7655      1.00000
     55      -7.7655      1.00000
     56      -7.5508      1.00000
     57      -6.8084      1.00000
     58      -6.8084      1.00000
     59      -6.8084      1.00000
     60      -6.7288      1.00000
     61      -6.6079      1.00000
     62      -6.6079      1.00000
     63      -6.6052      1.00000
     64      -6.6052      1.00000
     65      -6.6052      1.00000
     66      -6.5608      1.00000
     67      -6.5608      1.00000
     68      -6.5608      1.00000
     69      -6.4264      1.00000
     70      -6.4264      1.00000
     71      -6.4264      1.00000
     72      -6.3558      1.00000
     73      -6.3558      1.00000
     74      -6.3456      1.00000
     75      -6.3456      1.00000
     76      -6.3456      1.00000
     77      -5.8887      1.00000
     78      -5.8887      1.00000
     79      -5.8887      1.00000
     80      -5.8732      1.00000
     81      -0.6419      1.00000
     82      -0.6419      1.00000
     83      -0.6419      1.00000
     84      -0.5688      1.00000
     85      -0.3775      1.00000
     86      -0.3775      1.00000
     87      -0.3775      1.00000
     88       0.4168      1.00000
     89       0.4695      1.00000
     90       0.4695      1.00000
     91       0.4695      1.00000
     92       0.4851      1.00000
     93       0.4851      1.00000
     94       0.4851      1.00000
     95       0.5630      1.00000
     96       0.5630      1.00000
     97       0.9379      1.00000
     98       0.9379      1.00000
     99       0.9820      1.00000
    100       0.9820      1.00000
    101       0.9820      1.00000
    102       1.0582      1.00000
    103       1.0582      1.00000
    104       1.0582      1.00000
    105       1.2232      1.00000
    106       1.2232      1.00000
    107       1.2232      1.00000
    108       1.3753      1.00000
    109       1.7258      1.00000
    110       1.7258      1.00000
    111       1.7258      1.00000
    112       1.8377      1.00000
    113       1.8976      1.00000
    114       1.8976      1.00000
    115       1.8976      1.00000
    116       1.9822      1.00000
    117       1.9822      1.00000
    118       2.0291      1.00000
    119       2.0291      1.00000
    120       2.0291      1.00000
    121       2.3455      1.00000
    122       2.3455      1.00000
    123       2.3455      1.00000
    124       2.4608      1.00000
    125       2.4608      1.00000
    126       2.4608      1.00000
    127       2.5615      1.00000
    128       2.5796      1.00000
    129       2.5796      1.00000
    130       2.5861      1.00000
    131       2.5861      1.00000
    132       2.5861      1.00000
    133       2.5873      1.00000
    134       2.5873      1.00000
    135       2.5873      1.00000
    136       2.6263      1.00000
    137       2.6263      1.00000
    138       2.6431      1.00000
    139       2.6431      1.00000
    140       2.6431      1.00000
    141       2.8087      1.00000
    142       2.8990      1.00000
    143       2.8990      1.00000
    144       2.8990      1.00000
    145       2.9780      1.00000
    146       2.9780      1.00000
    147       2.9780      1.00000
    148       3.0520      1.00000
    149       3.0520      1.00000
    150       3.0520      1.00000
    151       3.0780      1.00000
    152       3.0780      1.00000
    153       3.4132      1.00000
    154       3.4132      1.00000
    155       3.4132      1.00000
    156       3.5246      1.00000
    157       3.7997      1.00000
    158       3.7997      1.00000
    159       3.7997      1.00000
    160       3.8048      1.00000
    161       3.8048      1.00000
    162       4.0844      1.00000
    163       4.0844      1.00000
    164       4.0844      1.00000
    165       4.4889      1.00000
    166       4.6039      1.00000
    167       4.6039      1.00000
    168       4.6039      1.00000
    169       4.8418      1.00000
    170       4.8418      1.00000
    171       4.8418      1.00000
    172       4.9429      1.00000
    173       4.9429      1.00000
    174       4.9765      1.00000
    175       4.9765      1.00000
    176       4.9765      1.00000
    177       5.1649      1.00000
    178       5.1649      1.00000
    179       5.2117      1.00000
    180       5.2117      1.00000
    181       5.2117      1.00000
    182       5.2214      1.00000
    183       5.2214      1.00000
    184       5.2214      1.00000
    185       5.3466      1.00000
    186       5.3466      1.00000
    187       5.3466      1.00000
    188       5.3691      1.00000
    189       5.5321      1.00000
    190       5.5321      1.00000
    191       5.5321      1.00000
    192       5.5986      1.00000
    193       5.5986      1.00000
    194       5.5986      1.00000
    195       5.6024      1.00000
    196       5.6384      1.00000
    197       5.6384      1.00000
    198       5.6441      1.00000
    199       5.6441      1.00000
    200       5.6441      1.00000
    201       5.6579      1.00000
    202       5.6592      1.00000
    203       5.6592      1.00000
    204       5.6592      1.00000
    205       5.7669      1.00000
    206       5.7669      1.00000
    207       5.7750      1.00000
    208       5.7750      1.00000
    209       5.7750      1.00000
    210       5.9124      1.00000
    211       5.9124      1.00000
    212       5.9124      1.00000
    213       5.9495      1.00000
    214       5.9495      1.00000
    215       5.9495      1.00000
    216       5.9604      1.00000
    217       5.9604      1.00000
    218       5.9604      1.00000
    219       6.0427      1.00000
    220       6.0427      1.00000
    221       6.0427      1.00000
    222       6.0479      1.00000
    223       6.0479      1.00000
    224       6.0863      1.00000
    225       7.0930      0.29122
    226       7.0930      0.22287
    227       7.0930      0.22287
    228       7.3190     -0.07487
    229       7.3190     -0.02630
    230       7.3190     -0.02606
    231       7.3718     -0.02811
    232       7.4523     -0.02745
    233       7.4523     -0.00527
    234       7.4523     -0.00373
    235       7.4881     -0.00394
    236       7.4881      0.00000
    237       7.5503      0.00000
    238       7.5503      0.00000
    239       7.5673      0.00000
    240       7.5673      0.00000
    241       7.5673      0.00000
    242       7.7733      0.00000
    243       7.7733      0.00000
    244       7.7733      0.00000
    245       7.8372      0.00000
    246       7.9412      0.00000
    247       7.9412      0.00000
    248       7.9412      0.00000
    249       8.1090      0.00000
    250       8.1090      0.00000
    251       8.1452      0.00000
    252       8.1452      0.00000
    253       8.1452      0.00000
    254       8.3742      0.00000
    255       8.3742      0.00000
    256       8.3742      0.00000
    257       9.4932      0.00000
    258       9.4932      0.00000
    259       9.4932      0.00000
    260       9.6671      0.00000
    261      10.2144      0.00000
    262      10.2144      0.00000
    263      10.2144      0.00000
    264      10.2742      0.00000
    265      10.2742      0.00000
    266      10.2742      0.00000
    267      10.3075      0.00000
    268      10.3075      0.00000
    269      10.9148      0.00000
    270      10.9148      0.00000
    271      10.9148      0.00000
    272      11.0178      0.00000
    273      11.5680      0.00000
    274      11.5680      0.00000
    275      11.5680      0.00000
    276      11.7148      0.00000
    277      11.7148      0.00000
    278      11.7148      0.00000
    279      11.8799      0.00000
    280      11.8799      0.00000
    281      11.9141      0.00000
    282      11.9757      0.00000
    283      11.9757      0.00000
    284      11.9757      0.00000
    285      12.3622      0.00000
    286      12.3622      0.00000
    287      12.3622      0.00000
    288      12.4278      0.00000
    289      12.8185      0.00000
    290      12.8185      0.00000
    291      12.8185      0.00000
    292      13.4055      0.00000
    293      13.5434      0.00000
    294      13.5434      0.00000
    295      13.5434      0.00000
    296      13.5649      0.00000
    297      13.5649      0.00000
    298      13.5649      0.00000
    299      13.6368      0.00000
    300      13.6368      0.00000
    301      13.6368      0.00000
    302      13.9313      0.00000
    303      13.9313      0.00000
    304      14.0150      0.00000
    305      14.0150      0.00000
    306      14.0437      0.00000
    307      14.0437      0.00000
    308      14.0437      0.00000
    309      14.6513      0.00000
    310      14.6513      0.00000
    311      14.6513      0.00000
    312      14.7682      0.00000
    313      14.7682      0.00000
    314      14.7682      0.00000
    315      14.7736      0.00000
    316      14.7736      0.00000
    317      14.7736      0.00000
    318      14.8370      0.00000
    319      14.9835      0.00000
    320      14.9908      0.00000
    321      14.9908      0.00000
    322      15.0751      0.00000
    323      15.0751      0.00000
    324      15.0751      0.00000
    325      15.4143      0.00000
    326      15.4143      0.00000
    327      15.4143      0.00000
    328      15.6559      0.00000
    329      15.6559      0.00000
    330      15.6559      0.00000
    331      15.6619      0.00000
    332      15.6619      0.00000
    333      15.7708      0.00000
    334      15.9058      0.00000
    335      15.9058      0.00000
    336      15.9058      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  14.496  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 14.496  24.711  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -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  -0.000   0.000  -0.000   1.983   0.000  -0.000   5.731
 -0.000  -0.000   5.730   0.000   0.000  16.467   0.000   0.000
  0.000   0.000   0.000   5.730  -0.000   0.000  16.467  -0.000
 -0.000  -0.000   0.000  -0.000   5.731   0.000  -0.000  16.468
 pseudopotential strength for first ion, spin component:           2
  8.503  14.496  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 14.496  24.711  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -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  -0.000   0.000  -0.000   1.983   0.000  -0.000   5.731
 -0.000  -0.000   5.730   0.000   0.000  16.467   0.000   0.000
  0.000   0.000   0.000   5.730  -0.000   0.000  16.467  -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
  3.639  -1.008   0.000  -0.000  -0.000   0.000   0.000   0.000
 -1.008   0.335  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   1.212   0.000   0.000  -0.085   0.000   0.000
 -0.000  -0.000   0.000   1.212  -0.000   0.000  -0.085   0.000
  0.000   0.000   0.000  -0.000   1.198   0.000   0.000  -0.085
  0.000   0.000  -0.085   0.000   0.000   0.007   0.000   0.000
  0.000  -0.000   0.000  -0.085   0.000   0.000   0.007   0.000
 -0.000  -0.000   0.000   0.000  -0.085   0.000   0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  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   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   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   0.358   0.000   0.744
    2        0.387   0.361   0.000   0.747
    3        0.385   0.358   0.000   0.742
    4        0.386   0.358   0.000   0.745
    5        0.387   0.361   0.000   0.747
    6        0.387   0.361   0.000   0.748
    7        0.387   0.361   0.000   0.747
    8        0.418   6.520   7.391  14.328
    9        0.418   6.520   7.391  14.329
   10        0.411   6.508   7.423  14.341
   11        0.411   6.508   7.426  14.344
   12        0.418   6.519   7.386  14.323
   13        0.418   6.519   7.384  14.321
   14        0.417   6.519   7.462  14.397
   15        0.417   6.519   7.463  14.399
   16        0.411   6.508   7.426  14.344
   17        0.417   6.519   7.461  14.397
   18        0.418   6.519   7.388  14.324
   19        0.418   6.520   7.392  14.330
   20        0.418   6.519   7.387  14.324
   21        0.418   6.520   7.390  14.327
   22        0.411   6.508   7.426  14.345
   23        0.417   6.519   7.464  14.399
   24        1.329   2.383   0.000   3.712
   25        1.327   2.386   0.000   3.712
   26        1.330   2.381   0.000   3.711
   27        1.327   2.379   0.000   3.706
   28        1.329   2.385   0.000   3.714
   29        1.328   2.384   0.000   3.712
   30        1.329   2.386   0.000   3.716
   31        1.360   2.291   0.000   3.651
   32        1.329   2.384   0.000   3.714
   33        1.327   2.385   0.000   3.712
   34        1.329   2.384   0.000   3.712
   35        1.328   2.384   0.000   3.712
   36        1.330   2.381   0.000   3.710
   37        1.360   2.291   0.000   3.652
   38        1.329   2.386   0.000   3.716
   39        1.327   2.379   0.000   3.706
   40        1.330   2.381   0.000   3.710
   41        1.327   2.385   0.000   3.712
   42        1.329   2.384   0.000   3.713
   43        1.360   2.291   0.000   3.652
   44        1.329   2.383   0.000   3.712
   45        1.327   2.379   0.000   3.706
   46        1.330   2.386   0.000   3.716
   47        1.328   2.384   0.000   3.711
   48        1.330   2.386   0.000   3.716
   49        1.329   2.384   0.000   3.714
   50        1.330   2.381   0.000   3.711
   51        1.329   2.383   0.000   3.712
   52        1.360   2.291   0.000   3.651
   53        1.327   2.379   0.000   3.706
   54        1.327   2.385   0.000   3.712
   55        1.327   2.384   0.000   3.712
--------------------------------------------------
tot         51.996 182.672 118.660 353.328
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000  -0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.001   0.001
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.002   0.002
   11        0.000   0.000   0.001   0.001
   12        0.000   0.000   0.001   0.001
   13        0.000   0.000   0.001   0.001
   14        0.000  -0.000   0.000   0.000
   15        0.000   0.000  -0.002  -0.002
   16        0.000   0.000   0.002   0.002
   17       -0.000  -0.000   0.001   0.001
   18       -0.000   0.000   0.002   0.002
   19       -0.000   0.000   0.002   0.002
   20        0.000   0.000   0.001   0.001
   21        0.000   0.000   0.001   0.001
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.001  -0.001
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000   0.000  -0.000
   42       -0.000   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        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.001  -0.001   0.012   0.012
 
    CHARGE:  cpu time    0.5195: real time    0.5227
    FORLOC:  cpu time    0.0124: real time    0.0124
    FORNL :  cpu time    2.0984: real time    2.1120
    STRESS:  cpu time    6.1728: real time    6.2203
    FORCOR:  cpu time    0.0870: real time    0.0877
    FORHAR:  cpu time    0.0202: real time    0.0203
    MIXING:  cpu time    0.0028: real time    0.0028
    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   -9887.10995 -9887.10995 -9887.10995    -0.00000     0.00000    -0.00000
  Hartree  7590.83878  7590.83878  7590.83878    -0.00000    -0.00000    -0.00000
  E(xc)   -2320.06712 -2320.06712 -2320.06712     0.00000     0.00000    -0.00000
  Local   -5084.24960 -5084.24960 -5084.24960    -0.00000    -0.00000     0.00000
  n-local  1921.12309  1925.21322  1930.31941     0.00572     0.00371    -0.00650
  augment  1769.00166  1769.00166  1769.00166     0.00000    -0.00000    -0.00000
  Kinetic  4717.75207  4739.74224  4746.20115     0.02647     0.02246    -0.01972
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.56204    -1.56204    -1.56204    -0.00000     0.00000    -0.00000
  in kB      -2.82631    -2.82631    -2.82631    -0.00000     0.00000    -0.00000
  external pressure =       -2.83 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
 -----------------------------------------------------------------------------------------------
   -.355E-13 -.414E-14 -.104E-12   0.274E-12 0.618E-12 0.609E-12   0.446E-20 -.227E-20 0.197E-19   -.897E-12 0.598E-13 0.134E-12
   0.265E+01 0.265E+01 0.265E+01   -.277E+01 -.277E+01 -.277E+01   0.673E-01 0.673E-01 0.673E-01   -.520E-04 -.520E-04 -.520E-04
   -.115E-12 -.122E-13 0.181E-11   -.580E-12 0.643E-12 -.270E-12   0.154E-19 0.905E-20 -.120E-19   -.106E-12 0.646E-13 -.956E-12
   -.873E-13 0.838E-12 -.298E-12   -.568E-12 -.259E-12 0.604E-12   -.547E-19 0.211E-19 0.663E-19   -.247E-12 -.676E-12 0.121E-11
   -.265E+01 -.265E+01 0.265E+01   0.277E+01 0.277E+01 -.277E+01   -.673E-01 -.673E-01 0.673E-01   0.520E-04 0.520E-04 -.520E-04
   -.265E+01 0.265E+01 -.265E+01   0.277E+01 -.277E+01 0.277E+01   -.673E-01 0.673E-01 -.673E-01   0.520E-04 -.520E-04 0.520E-04
   0.265E+01 -.265E+01 -.265E+01   -.277E+01 0.277E+01 0.277E+01   0.673E-01 -.673E-01 -.673E-01   -.520E-04 0.520E-04 0.520E-04
   0.408E+02 0.184E+02 0.408E+02   -.411E+02 -.159E+02 -.411E+02   0.251E+00 -.255E+01 0.251E+00   0.251E-02 0.379E-02 0.251E-02
   -.408E+02 -.184E+02 0.408E+02   0.411E+02 0.159E+02 -.411E+02   -.251E+00 0.255E+01 0.251E+00   -.251E-02 -.379E-02 0.251E-02
   -.654E+01 0.654E+01 -.654E+01   0.664E+01 -.664E+01 0.664E+01   -.908E-01 0.908E-01 -.908E-01   -.385E-03 0.385E-03 -.385E-03
   0.654E+01 -.654E+01 -.654E+01   -.664E+01 0.664E+01 0.664E+01   0.908E-01 -.908E-01 -.908E-01   0.385E-03 -.385E-03 -.385E-03
   0.408E+02 -.408E+02 -.184E+02   -.411E+02 0.411E+02 0.159E+02   0.251E+00 -.251E+00 0.255E+01   0.251E-02 -.251E-02 -.379E-02
   -.408E+02 0.408E+02 -.184E+02   0.411E+02 -.411E+02 0.159E+02   -.251E+00 0.251E+00 0.255E+01   -.251E-02 0.251E-02 -.379E-02
   -.184E+02 -.408E+02 0.408E+02   0.159E+02 0.411E+02 -.411E+02   0.255E+01 -.251E+00 0.251E+00   -.379E-02 -.251E-02 0.251E-02
   0.184E+02 0.408E+02 0.408E+02   -.159E+02 -.411E+02 -.411E+02   -.255E+01 0.251E+00 0.251E+00   0.379E-02 0.251E-02 0.251E-02
   -.654E+01 -.654E+01 0.654E+01   0.664E+01 0.664E+01 -.664E+01   -.908E-01 -.908E-01 0.908E-01   -.385E-03 -.385E-03 0.385E-03
   -.184E+02 0.408E+02 -.408E+02   0.159E+02 -.411E+02 0.411E+02   0.255E+01 0.251E+00 -.251E+00   -.379E-02 0.251E-02 -.251E-02
   0.408E+02 0.408E+02 0.184E+02   -.411E+02 -.411E+02 -.159E+02   0.251E+00 0.251E+00 -.255E+01   0.251E-02 0.251E-02 0.379E-02
   0.408E+02 -.184E+02 -.408E+02   -.411E+02 0.159E+02 0.411E+02   0.251E+00 0.255E+01 -.251E+00   0.251E-02 -.379E-02 -.251E-02
   -.408E+02 -.408E+02 0.184E+02   0.411E+02 0.411E+02 -.159E+02   -.251E+00 -.251E+00 -.255E+01   -.251E-02 -.251E-02 0.379E-02
   -.408E+02 0.184E+02 -.408E+02   0.411E+02 -.159E+02 0.411E+02   -.251E+00 -.255E+01 -.251E+00   -.251E-02 0.379E-02 -.251E-02
   0.654E+01 0.654E+01 0.654E+01   -.664E+01 -.664E+01 -.664E+01   0.908E-01 0.908E-01 0.908E-01   0.385E-03 0.385E-03 0.385E-03
   0.184E+02 -.408E+02 -.408E+02   -.159E+02 0.411E+02 0.411E+02   -.255E+01 -.251E+00 -.251E+00   0.379E-02 -.251E-02 -.251E-02
   -.177E+03 -.186E+03 0.177E+03   0.177E+03 0.185E+03 -.177E+03   -.731E-01 0.537E+00 0.731E-01   0.563E-03 0.105E-02 -.563E-03
   0.192E+03 -.192E+03 0.195E+03   -.192E+03 0.192E+03 -.195E+03   0.364E-01 -.364E-01 -.221E+00   0.706E-03 -.706E-03 0.186E-03
   0.189E+03 -.189E+03 -.189E+03   -.189E+03 0.189E+03 0.189E+03   -.141E+00 0.141E+00 0.141E+00   -.135E-03 0.135E-03 0.135E-03
   -.195E+03 -.192E+03 -.192E+03   0.195E+03 0.192E+03 0.192E+03   0.221E+00 -.364E-01 -.364E-01   -.186E-03 -.706E-03 -.706E-03
   -.177E+03 0.177E+03 -.186E+03   0.177E+03 -.177E+03 0.185E+03   -.731E-01 0.731E-01 0.537E+00   0.563E-03 -.563E-03 0.105E-02
   0.192E+03 0.195E+03 -.192E+03   -.192E+03 -.195E+03 0.192E+03   0.364E-01 -.221E+00 -.364E-01   0.706E-03 0.186E-03 -.706E-03
   0.186E+03 0.177E+03 0.177E+03   -.185E+03 -.177E+03 -.177E+03   -.537E+00 0.731E-01 0.731E-01   -.105E-02 -.563E-03 -.563E-03
   -.220E+03 0.220E+03 0.220E+03   0.224E+03 -.224E+03 -.224E+03   -.344E+01 0.344E+01 0.344E+01   -.117E-02 0.117E-02 0.117E-02
   -.177E+03 -.177E+03 0.186E+03   0.177E+03 0.177E+03 -.185E+03   -.731E-01 -.731E-01 -.537E+00   0.563E-03 0.563E-03 -.105E-02
   -.192E+03 -.192E+03 -.195E+03   0.192E+03 0.192E+03 0.195E+03   -.364E-01 -.364E-01 0.221E+00   -.706E-03 -.706E-03 -.186E-03
   -.177E+03 0.186E+03 -.177E+03   0.177E+03 -.185E+03 0.177E+03   -.731E-01 -.537E+00 -.731E-01   0.563E-03 -.105E-02 0.563E-03
   -.192E+03 0.195E+03 0.192E+03   0.192E+03 -.195E+03 -.192E+03   -.364E-01 -.221E+00 0.364E-01   -.706E-03 0.186E-03 0.706E-03
   0.189E+03 0.189E+03 0.189E+03   -.189E+03 -.189E+03 -.189E+03   -.141E+00 -.141E+00 -.141E+00   -.135E-03 -.135E-03 -.135E-03
   0.220E+03 0.220E+03 -.220E+03   -.224E+03 -.224E+03 0.224E+03   0.344E+01 0.344E+01 -.344E+01   0.117E-02 0.117E-02 -.117E-02
   0.186E+03 -.177E+03 -.177E+03   -.185E+03 0.177E+03 0.177E+03   -.537E+00 -.731E-01 -.731E-01   -.105E-02 0.563E-03 0.563E-03
   0.195E+03 -.192E+03 0.192E+03   -.195E+03 0.192E+03 -.192E+03   -.221E+00 -.364E-01 0.364E-01   0.186E-03 -.706E-03 0.706E-03
   -.189E+03 -.189E+03 0.189E+03   0.189E+03 0.189E+03 -.189E+03   0.141E+00 0.141E+00 -.141E+00   0.135E-03 0.135E-03 -.135E-03
   -.192E+03 0.192E+03 0.195E+03   0.192E+03 -.192E+03 -.195E+03   -.364E-01 0.364E-01 -.221E+00   -.706E-03 0.706E-03 0.186E-03
   0.177E+03 0.177E+03 0.186E+03   -.177E+03 -.177E+03 -.185E+03   0.731E-01 0.731E-01 -.537E+00   -.563E-03 -.563E-03 -.105E-02
   0.220E+03 -.220E+03 0.220E+03   -.224E+03 0.224E+03 -.224E+03   0.344E+01 -.344E+01 0.344E+01   0.117E-02 -.117E-02 0.117E-02
   0.177E+03 -.186E+03 -.177E+03   -.177E+03 0.185E+03 0.177E+03   0.731E-01 0.537E+00 -.731E-01   -.563E-03 0.105E-02 0.563E-03
   0.195E+03 0.192E+03 -.192E+03   -.195E+03 -.192E+03 0.192E+03   -.221E+00 0.364E-01 -.364E-01   0.186E-03 0.706E-03 -.706E-03
   -.186E+03 0.177E+03 -.177E+03   0.185E+03 -.177E+03 0.177E+03   0.537E+00 0.731E-01 -.731E-01   0.105E-02 -.563E-03 0.563E-03
   -.192E+03 -.195E+03 -.192E+03   0.192E+03 0.195E+03 0.192E+03   -.364E-01 0.221E+00 -.364E-01   -.706E-03 -.186E-03 -.706E-03
   -.186E+03 -.177E+03 0.177E+03   0.185E+03 0.177E+03 -.177E+03   0.537E+00 -.731E-01 0.731E-01   0.105E-02 0.563E-03 -.563E-03
   0.177E+03 -.177E+03 -.186E+03   -.177E+03 0.177E+03 0.185E+03   0.731E-01 -.731E-01 0.537E+00   -.563E-03 0.563E-03 0.105E-02
   -.189E+03 0.189E+03 -.189E+03   0.189E+03 -.189E+03 0.189E+03   0.141E+00 -.141E+00 0.141E+00   0.135E-03 -.135E-03 0.135E-03
   0.177E+03 0.186E+03 0.177E+03   -.177E+03 -.185E+03 -.177E+03   0.731E-01 -.537E+00 0.731E-01   -.563E-03 -.105E-02 -.563E-03
   -.220E+03 -.220E+03 -.220E+03   0.224E+03 0.224E+03 0.224E+03   -.344E+01 -.344E+01 -.344E+01   -.117E-02 -.117E-02 -.117E-02
   -.195E+03 0.192E+03 0.192E+03   0.195E+03 -.192E+03 -.192E+03   0.221E+00 0.364E-01 0.364E-01   -.186E-03 0.706E-03 0.706E-03
   0.192E+03 0.192E+03 -.195E+03   -.192E+03 -.192E+03 0.195E+03   0.364E-01 0.364E-01 0.221E+00   0.706E-03 0.706E-03 -.186E-03
   0.192E+03 -.195E+03 0.192E+03   -.192E+03 0.195E+03 -.192E+03   0.364E-01 0.221E+00 0.364E-01   0.706E-03 -.186E-03 0.706E-03
 -----------------------------------------------------------------------------------------------
   -.181E-05 -.181E-05 -.142E-06   0.142E-12 -.284E-13 -.568E-13   0.176E-14 -.175E-14 -.130E-14   0.233E-10 0.301E-10 0.293E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000     -0.00000     -0.00000         0.000000      0.000000     -0.000000
      2.39613      7.19749      7.19749        -0.051622     -0.051622     -0.051622
      4.80136     -0.00000      4.80136         0.000000      0.000000     -0.000000
      4.80136      4.80136     -0.00000         0.000000      0.000000     -0.000000
      7.20659      2.40523      7.19749         0.051622      0.051622     -0.051622
      7.20659      7.19749      2.40523         0.051622     -0.051622      0.051622
      2.39613      2.40523      2.40523        -0.051622      0.051622      0.051622
      1.21691      1.22214      6.01828        -0.036328     -0.032624     -0.036328
      8.38581      8.38058      6.01828         0.036328      0.032624     -0.036328
      3.59810      1.20326      8.39946         0.009025     -0.009025      0.009025
      6.00462      8.39946      8.39946        -0.009025      0.009025      0.009025
      1.21691      3.58445      8.38058        -0.036328      0.036328      0.032624
      8.38581      6.01828      8.38058         0.036328     -0.036328      0.032624
      3.57922      3.58445      6.01828         0.032624      0.036328     -0.036328
      6.02351      6.01828      6.01828        -0.032624     -0.036328     -0.036328
      3.59810      8.39946      1.20326         0.009025      0.009025     -0.009025
      3.57922      6.01828      3.58445         0.032624     -0.036328      0.036328
      1.21691      6.01828      1.22214        -0.036328     -0.036328     -0.032624
      1.21691      8.38058      3.58445        -0.036328      0.032624      0.036328
      8.38581      3.58445      1.22214         0.036328      0.036328     -0.032624
      8.38581      1.22214      3.58445         0.036328     -0.032624      0.036328
      6.00462      1.20326      1.20326        -0.009025     -0.009025     -0.009025
      6.02351      3.58445      3.58445        -0.032624      0.036328      0.036328
      1.06717      1.07900      3.73419        -0.017100      0.083468      0.017100
      6.13665      8.26744      6.13268        -0.027842      0.027842      0.054565
      3.73062      1.07074      1.07074        -0.032162      0.032162      0.032162
      8.27141      8.26744      8.26744        -0.054565      0.027842      0.027842
      1.06717      3.73419      1.07900        -0.017100      0.017100      0.083468
      6.13665      6.13268      8.26744        -0.027842      0.054565      0.027842
      3.72236      3.73419      3.73419        -0.083468      0.017100      0.017100
      8.26121      6.14288      6.14288        -0.097960      0.097960      0.097960
      1.06717      5.86853      8.52372        -0.017100     -0.017100     -0.083468
      3.46607      8.26744      3.47005         0.027842      0.027842     -0.054565
      1.06717      8.52372      5.86853        -0.017100     -0.083468     -0.017100
      3.46607      6.13268      1.33529         0.027842      0.054565     -0.027842
      3.73062      8.53198      8.53198        -0.032162     -0.032162     -0.032162
      1.34151      6.14288      3.45985         0.097960      0.097960     -0.097960
      3.72236      5.86853      5.86853        -0.083468     -0.017100     -0.017100
      1.33131      8.26744      1.33529         0.054565      0.027842     -0.027842
      5.87210      1.07074      8.53198         0.032162      0.032162     -0.032162
      3.46607      1.33529      6.13268         0.027842     -0.027842      0.054565
      8.53555      3.73419      8.52372         0.017100      0.017100     -0.083468
      1.34151      3.45985      6.14288         0.097960     -0.097960      0.097960
      8.53555      1.07900      5.86853         0.017100      0.083468     -0.017100
      1.33131      1.33529      8.26744         0.054565     -0.027842      0.027842
      5.88036      3.73419      5.86853         0.083468      0.017100     -0.017100
      3.46607      3.47005      8.26744         0.027842     -0.054565      0.027842
      5.88036      5.86853      3.73419         0.083468     -0.017100      0.017100
      8.53555      5.86853      1.07900         0.017100     -0.017100      0.083468
      5.87210      8.53198      1.07074         0.032162     -0.032162      0.032162
      8.53555      8.52372      3.73419         0.017100     -0.083468      0.017100
      8.26121      3.45985      3.45985        -0.097960     -0.097960     -0.097960
      8.27141      1.33529      1.33529        -0.054565     -0.027842     -0.027842
      6.13665      1.33529      3.47005        -0.027842     -0.027842     -0.054565
      6.13665      3.47005      1.33529        -0.027842     -0.054565     -0.027842
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000002     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -300.24436439 eV

  energy  without entropy=     -300.24436439  energy(sigma->0) =     -300.24436439
 
 d Force = 0.4527173E-04[ 0.294E-05, 0.876E-04]  d Energy = 0.9070047E-04-0.454E-04
 d Force =-0.1313857E+01[-0.132E+01,-0.131E+01]  d Ewald  =-0.1313856E+01-0.778E-07


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


    POTLOK:  cpu time    0.1020: real time    0.1028


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




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


    WAVPRE:  cpu time    0.0201: real time    0.0213
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.9068: real time    0.9126
     LOOP+:  cpu time   75.8664: real time   76.3853


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


    POTLOK:  cpu time    0.0963: real time    0.1042
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    9.8104: real time    9.8776
 BZINTS: Fermi energy:  6.980243;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526304
       DOS:  cpu time    0.0055: real time    0.0055
    CHARGE:  cpu time    0.5151: real time    0.5193
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   10.4425: real time   10.5219

 eigenvalue-minimisations  :  6144
 total energy-change (2. order) :-0.3022843E-02  (-0.8024592E-01)
 number of electron     452.9999918 magnetization       0.0140633
 augmentation part      132.0086553 magnetization       0.0100068

 Broyden mixing:
  rms(total) = 0.51669E-01    rms(broyden)= 0.51620E-01
  rms(prec ) = 0.54405E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29654.80948393
  -Hartree energ DENC   =    -22778.18975018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.22495939
  PAW double counting   =     63241.93049118   -66085.64618580
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.76340674
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.24739403 eV

  energy without entropy =     -300.24739403  energy(sigma->0) =     -300.24739403


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




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


    POTLOK:  cpu time    0.0920: real time    0.0963
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    9.9171: real time    9.9800
 BZINTS: Fermi energy:  6.981878;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526226
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5152: real time    0.5183
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   10.5445: real time   10.6149

 eigenvalue-minimisations  :  6144
 total energy-change (2. order) :-0.9389913E-02  (-0.1023823E-01)
 number of electron     452.9999918 magnetization       0.0134605
 augmentation part      131.9786293 magnetization       0.0095905

 Broyden mixing:
  rms(total) = 0.18187E-01    rms(broyden)= 0.18180E-01
  rms(prec ) = 0.21514E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8330
  0.8330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29654.80948393
  -Hartree energ DENC   =    -22778.61127898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.24722730
  PAW double counting   =     63262.13595581   -66106.00379560
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.22139060
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.25678394 eV

  energy without entropy =     -300.25678394  energy(sigma->0) =     -300.25678394


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




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


    POTLOK:  cpu time    0.0940: real time    0.0971
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.2427: real time   10.3080
 BZINTS: Fermi energy:  6.977819;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526474
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5156: real time    0.5188
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   10.8724: real time   10.9440

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) :-0.4329537E-03  (-0.2417697E-03)
 number of electron     452.9999918 magnetization       0.0131909
 augmentation part      132.0349767 magnetization       0.0094941

 Broyden mixing:
  rms(total) = 0.17393E-01    rms(broyden)= 0.17389E-01
  rms(prec ) = 0.21823E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6256
  0.6256  0.6256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29654.80948393
  -Hartree energ DENC   =    -22777.28382754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.20692266
  PAW double counting   =     63262.61563672   -66106.21684492
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.77560194
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.25721689 eV

  energy without entropy =     -300.25721689  energy(sigma->0) =     -300.25721689


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




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


    POTLOK:  cpu time    0.0920: real time    0.0968
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.0471: real time   10.1111
 BZINTS: Fermi energy:  6.981110;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.525306
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5184: real time    0.5214
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   10.6774: real time   10.7494

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) : 0.1243679E-02  (-0.1106468E-03)
 number of electron     452.9999918 magnetization       0.0127511
 augmentation part      131.9869936 magnetization       0.0091202

 Broyden mixing:
  rms(total) = 0.15066E-01    rms(broyden)= 0.15060E-01
  rms(prec ) = 0.19673E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7122
  0.9481  0.9481  0.2405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29654.80948393
  -Hartree energ DENC   =    -22778.55898516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.24327772
  PAW double counting   =     63264.33747941   -66108.16575607
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.30848723
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.25597321 eV

  energy without entropy =     -300.25597321  energy(sigma->0) =     -300.25597321


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




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


    POTLOK:  cpu time    0.0923: real time    0.0967
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.4599: real time   10.5282
 BZINTS: Fermi energy:  6.982939;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527600
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    0.5179: real time    0.5213
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   11.0907: real time   11.1669

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) :-0.1864360E-02  (-0.1014191E-03)
 number of electron     452.9999919 magnetization       0.0120168
 augmentation part      131.9788015 magnetization       0.0085315

 Broyden mixing:
  rms(total) = 0.15948E-01    rms(broyden)= 0.15940E-01
  rms(prec ) = 0.22084E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7449
  1.2415  1.2415  0.3273  0.1693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29654.80948393
  -Hartree energ DENC   =    -22778.79027917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.24905701
  PAW double counting   =     63265.15521387   -66109.01926460
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.04906282
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.25783757 eV

  energy without entropy =     -300.25783757  energy(sigma->0) =     -300.25783757


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




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


    POTLOK:  cpu time    0.0910: real time    0.0968
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.5140: real time   10.5795
 BZINTS: Fermi energy:  6.980437;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526090
       DOS:  cpu time    0.0051: real time    0.0051
    CHARGE:  cpu time    0.5183: real time    0.5214
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   11.1439: real time   11.2183

 eigenvalue-minimisations  :  6624
 total energy-change (2. order) : 0.1290579E-02  (-0.4603444E-04)
 number of electron     452.9999918 magnetization       0.0108779
 augmentation part      132.0007640 magnetization       0.0075806

 Broyden mixing:
  rms(total) = 0.42846E-02    rms(broyden)= 0.42755E-02
  rms(prec ) = 0.47329E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9453
  2.2610  1.0407  0.9378  0.3206  0.1662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29654.80948393
  -Hartree energ DENC   =    -22778.22758337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.23217638
  PAW double counting   =     63265.11323198   -66108.86830159
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.70256853
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.25654700 eV

  energy without entropy =     -300.25654700  energy(sigma->0) =     -300.25654700


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




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


    POTLOK:  cpu time    0.0916: real time    0.0970
    SETDIJ:  cpu time    0.0128: real time    0.0129
     EDDAV:  cpu time    9.3966: real time    9.4558
 BZINTS: Fermi energy:  6.980594;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526266
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5648: real time    0.5683
    MIXING:  cpu time    0.0031: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   10.0736: real time   10.1418

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) :-0.1430226E-03  (-0.7754740E-05)
 number of electron     452.9999918 magnetization       0.0102509
 augmentation part      132.0017218 magnetization       0.0072606

 Broyden mixing:
  rms(total) = 0.16601E-02    rms(broyden)= 0.16599E-02
  rms(prec ) = 0.18740E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9588
  2.4390  0.9610  0.9610  0.9045  0.3209  0.1662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29654.80948393
  -Hartree energ DENC   =    -22778.27557787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.23277497
  PAW double counting   =     63265.25086264   -66108.99355653
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.66769136
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.25669002 eV

  energy without entropy =     -300.25669002  energy(sigma->0) =     -300.25669002


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




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


    POTLOK:  cpu time    0.0955: real time    0.0962
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    6.6421: real time    6.6843
 BZINTS: Fermi energy:  6.980718;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526245
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5159: real time    0.5191
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    7.2741: real time    7.3203

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.2466466E-04  (-0.7067450E-06)
 number of electron     452.9999918 magnetization       0.0093886
 augmentation part      131.9994341 magnetization       0.0065686

 Broyden mixing:
  rms(total) = 0.11878E-02    rms(broyden)= 0.11877E-02
  rms(prec ) = 0.12992E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0705
  2.4992  1.3856  1.3856  0.8677  0.8677  0.3216  0.1662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29654.80948393
  -Hartree energ DENC   =    -22778.31392932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.23356424
  PAW double counting   =     63266.56965435   -66110.31997287
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.62247989
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.25666535 eV

  energy without entropy =     -300.25666535  energy(sigma->0) =     -300.25666535


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




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


    POTLOK:  cpu time    0.0928: real time    0.0963
    SETDIJ:  cpu time    0.0128: real time    0.0129
     EDDAV:  cpu time    6.7906: real time    6.8338
 BZINTS: Fermi energy:  6.980646;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526247
       DOS:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    6.9005: real time    6.9472

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.4292422E-05  (-0.3281557E-06)
 number of electron     452.9999918 magnetization       0.0093886
 augmentation part      131.9994341 magnetization       0.0065686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29654.80948393
  -Hartree energ DENC   =    -22778.28965842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.23263333
  PAW double counting   =     63267.49694998   -66111.24165678
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.65143589
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.25666965 eV

  energy without entropy =     -300.25666965  energy(sigma->0) =     -300.25666965


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




 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 -74.5116       2 -74.3567       3 -74.5116       4 -74.5116       5 -74.3567
       6 -74.3567       7 -74.3567       8 -66.5695       9 -66.5695      10 -66.5706
      11 -66.5706      12 -66.5695      13 -66.5695      14 -66.5695      15 -66.5695
      16 -66.5706      17 -66.5695      18 -66.5695      19 -66.5695      20 -66.5695
      21 -66.5695      22 -66.5706      23 -66.5695      24 -85.4059      25 -85.6245
      26 -85.5350      27 -85.6245      28 -85.4059      29 -85.6245      30 -85.4059
      31 -85.0740      32 -85.4059      33 -85.6245      34 -85.4059      35 -85.6245
      36 -85.5350      37 -85.0740      38 -85.4059      39 -85.6245      40 -85.5350
      41 -85.6245      42 -85.4059      43 -85.0740      44 -85.4059      45 -85.6245
      46 -85.4059      47 -85.6245      48 -85.4059      49 -85.4059      50 -85.5350
      51 -85.4059      52 -85.0740      53 -85.6245      54 -85.6245      55 -85.6245
 
 
 
 E-fermi :   6.9806     XC(G=0): -10.6695     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6227      1.00000
      2     -51.6197      1.00000
      3     -51.6197      1.00000
      4     -51.6197      1.00000
      5     -51.6189      1.00000
      6     -51.6189      1.00000
      7     -51.6160      1.00000
      8     -51.6160      1.00000
      9     -51.6160      1.00000
     10     -51.6159      1.00000
     11     -51.6159      1.00000
     12     -51.6159      1.00000
     13     -51.6103      1.00000
     14     -51.6103      1.00000
     15     -51.6097      1.00000
     16     -51.6097      1.00000
     17     -51.6097      1.00000
     18     -51.6096      1.00000
     19     -51.6096      1.00000
     20     -51.6096      1.00000
     21     -51.6089      1.00000
     22     -51.6082      1.00000
     23     -51.6082      1.00000
     24     -51.6082      1.00000
     25     -51.5985      1.00000
     26     -51.5950      1.00000
     27     -51.5950      1.00000
     28     -51.5950      1.00000
     29     -51.5896      1.00000
     30     -51.5896      1.00000
     31     -51.5893      1.00000
     32     -51.5893      1.00000
     33     -51.5893      1.00000
     34     -51.5883      1.00000
     35     -51.5883      1.00000
     36     -51.5883      1.00000
     37     -51.5581      1.00000
     38     -51.5579      1.00000
     39     -51.5579      1.00000
     40     -51.5579      1.00000
     41     -51.5575      1.00000
     42     -51.5575      1.00000
     43     -51.5568      1.00000
     44     -51.5568      1.00000
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    322      14.9515      0.00000
    323      14.9585      0.00000
    324      14.9919      0.00000
    325      14.9919      0.00000
    326      15.1768      0.00000
    327      15.1768      0.00000
    328      15.1965      0.00000
    329      15.2769      0.00000
    330      15.2923      0.00000
    331      15.3310      0.00000
    332      15.3310      0.00000
    333      15.4373      0.00000
    334      15.4603      0.00000
    335      15.4998      0.00000
    336      15.5020      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6213      1.00000
      2     -51.6213      1.00000
      3     -51.6212      1.00000
      4     -51.6197      1.00000
      5     -51.6174      1.00000
      6     -51.6174      1.00000
      7     -51.6171      1.00000
      8     -51.6163      1.00000
      9     -51.6161      1.00000
     10     -51.6161      1.00000
     11     -51.6157      1.00000
     12     -51.6157      1.00000
     13     -51.6101      1.00000
     14     -51.6101      1.00000
     15     -51.6100      1.00000
     16     -51.6100      1.00000
     17     -51.6098      1.00000
     18     -51.6098      1.00000
     19     -51.6092      1.00000
     20     -51.6092      1.00000
     21     -51.6086      1.00000
     22     -51.6086      1.00000
     23     -51.6082      1.00000
     24     -51.6081      1.00000
     25     -51.5985      1.00000
     26     -51.5950      1.00000
     27     -51.5950      1.00000
     28     -51.5950      1.00000
     29     -51.5896      1.00000
     30     -51.5896      1.00000
     31     -51.5893      1.00000
     32     -51.5893      1.00000
     33     -51.5893      1.00000
     34     -51.5883      1.00000
     35     -51.5883      1.00000
     36     -51.5883      1.00000
     37     -51.5582      1.00000
     38     -51.5579      1.00000
     39     -51.5578      1.00000
     40     -51.5578      1.00000
     41     -51.5576      1.00000
     42     -51.5575      1.00000
     43     -51.5568      1.00000
     44     -51.5568      1.00000
     45     -51.5568      1.00000
     46     -51.5565      1.00000
     47     -51.5565      1.00000
     48     -51.5565      1.00000
     49      -8.3836      1.00000
     50      -8.3041      1.00000
     51      -8.3041      1.00000
     52      -8.2284      1.00000
     53      -7.5123      1.00000
     54      -7.5123      1.00000
     55      -7.4982      1.00000
     56      -7.4913      1.00000
     57      -7.0953      1.00000
     58      -7.0953      1.00000
     59      -7.0786      1.00000
     60      -6.8688      1.00000
     61      -6.6260      1.00000
     62      -6.6260      1.00000
     63      -6.6205      1.00000
     64      -6.6133      1.00000
     65      -6.5975      1.00000
     66      -6.5907      1.00000
     67      -6.5393      1.00000
     68      -6.5393      1.00000
     69      -6.4293      1.00000
     70      -6.4293      1.00000
     71      -6.3502      1.00000
     72      -6.3433      1.00000
     73      -6.3320      1.00000
     74      -6.3105      1.00000
     75      -6.2446      1.00000
     76      -6.2446      1.00000
     77      -5.9241      1.00000
     78      -5.8889      1.00000
     79      -5.8889      1.00000
     80      -5.8249      1.00000
     81      -0.7357      1.00000
     82      -0.7357      1.00000
     83      -0.7331      1.00000
     84      -0.5265      1.00000
     85      -0.3028      1.00000
     86      -0.2741      1.00000
     87      -0.2741      1.00000
     88       0.2954      1.00000
     89       0.3175      1.00000
     90       0.3236      1.00000
     91       0.3236      1.00000
     92       0.4215      1.00000
     93       0.6335      1.00000
     94       0.6810      1.00000
     95       0.7300      1.00000
     96       0.7300      1.00000
     97       0.8619      1.00000
     98       0.9425      1.00000
     99       0.9425      1.00000
    100       0.9662      1.00000
    101       1.1319      1.00000
    102       1.1504      1.00000
    103       1.1504      1.00000
    104       1.1547      1.00000
    105       1.2018      1.00000
    106       1.2018      1.00000
    107       1.3155      1.00000
    108       1.3235      1.00000
    109       1.3235      1.00000
    110       1.3327      1.00000
    111       1.4416      1.00000
    112       1.6198      1.00000
    113       1.9624      1.00000
    114       1.9646      1.00000
    115       1.9646      1.00000
    116       1.9928      1.00000
    117       2.0225      1.00000
    118       2.0362      1.00000
    119       2.0362      1.00000
    120       2.1627      1.00000
    121       2.3005      1.00000
    122       2.3042      1.00000
    123       2.3042      1.00000
    124       2.4766      1.00000
    125       2.5436      1.00000
    126       2.5461      1.00000
    127       2.5790      1.00000
    128       2.5790      1.00000
    129       2.6065      1.00000
    130       2.6927      1.00000
    131       2.6927      1.00000
    132       2.7094      1.00000
    133       2.7351      1.00000
    134       2.7351      1.00000
    135       2.7362      1.00000
    136       2.7377      1.00000
    137       2.7548      1.00000
    138       2.7654      1.00000
    139       2.7882      1.00000
    140       2.7882      1.00000
    141       2.7917      1.00000
    142       2.8710      1.00000
    143       2.9008      1.00000
    144       2.9008      1.00000
    145       2.9452      1.00000
    146       2.9452      1.00000
    147       3.0443      1.00000
    148       3.0588      1.00000
    149       3.1023      1.00000
    150       3.1316      1.00000
    151       3.2170      1.00000
    152       3.2170      1.00000
    153       3.3180      1.00000
    154       3.4517      1.00000
    155       3.4517      1.00000
    156       3.6596      1.00000
    157       3.7421      1.00000
    158       3.7421      1.00000
    159       3.8887      1.00000
    160       3.9147      1.00000
    161       3.9452      1.00000
    162       4.0305      1.00000
    163       4.0305      1.00000
    164       4.0888      1.00000
    165       4.1631      1.00000
    166       4.1786      1.00000
    167       4.1786      1.00000
    168       4.2445      1.00000
    169       4.2700      1.00000
    170       4.3084      1.00000
    171       4.3733      1.00000
    172       4.3733      1.00000
    173       4.8752      1.00000
    174       4.8915      1.00000
    175       4.9069      1.00000
    176       4.9069      1.00000
    177       5.2088      1.00000
    178       5.2204      1.00000
    179       5.2489      1.00000
    180       5.2489      1.00000
    181       5.2632      1.00000
    182       5.3194      1.00000
    183       5.3194      1.00000
    184       5.4122      1.00000
    185       5.4138      1.00000
    186       5.4690      1.00000
    187       5.4859      1.00000
    188       5.4859      1.00000
    189       5.5821      1.00000
    190       5.5883      1.00000
    191       5.5954      1.00000
    192       5.5954      1.00000
    193       5.6004      1.00000
    194       5.6175      1.00000
    195       5.6175      1.00000
    196       5.6436      1.00000
    197       5.6589      1.00000
    198       5.6665      1.00000
    199       5.6687      1.00000
    200       5.6687      1.00000
    201       5.6812      1.00000
    202       5.6850      1.00000
    203       5.6850      1.00000
    204       5.7018      1.00000
    205       5.7048      1.00000
    206       5.7198      1.00000
    207       5.7219      1.00000
    208       5.7219      1.00000
    209       5.7535      1.00000
    210       5.8857      1.00000
    211       5.9177      1.00000
    212       5.9177      1.00000
    213       5.9367      1.00000
    214       5.9558      1.00000
    215       5.9558      1.00000
    216       5.9611      1.00000
    217       6.0097      1.00000
    218       6.0097      1.00000
    219       6.0274      1.00000
    220       6.0476      1.00000
    221       6.2202      1.00000
    222       6.2202      1.00000
    223       6.2351      1.00000
    224       6.4126      1.00000
    225       7.1153      0.33384
    226       7.1736      0.12200
    227       7.1736      0.12200
    228       7.2232     -0.03676
    229       7.2301      0.00308
    230       7.2301      0.00362
    231       7.3745     -0.02941
    232       7.3944     -0.01794
    233       7.4384     -0.00402
    234       7.4700     -0.00288
    235       7.4700     -0.00258
    236       7.4999      0.00000
    237       7.5913      0.00000
    238       7.5924      0.00000
    239       7.5989      0.00000
    240       7.5989      0.00000
    241       7.6794      0.00000
    242       7.6861      0.00000
    243       7.7045      0.00000
    244       7.7045      0.00000
    245       7.7156      0.00000
    246       7.7329      0.00000
    247       7.7333      0.00000
    248       7.7333      0.00000
    249       7.8066      0.00000
    250       7.8858      0.00000
    251       7.8858      0.00000
    252       8.0299      0.00000
    253       8.0576      0.00000
    254       8.0756      0.00000
    255       8.2794      0.00000
    256       8.2794      0.00000
    257      10.0147      0.00000
    258      10.0147      0.00000
    259      10.1150      0.00000
    260      10.1325      0.00000
    261      10.2647      0.00000
    262      10.2647      0.00000
    263      10.4246      0.00000
    264      10.4522      0.00000
    265      10.5992      0.00000
    266      10.6601      0.00000
    267      10.7259      0.00000
    268      10.7259      0.00000
    269      10.8858      0.00000
    270      10.9773      0.00000
    271      11.0927      0.00000
    272      11.0927      0.00000
    273      11.2736      0.00000
    274      11.2736      0.00000
    275      11.4958      0.00000
    276      11.8645      0.00000
    277      11.8968      0.00000
    278      12.1272      0.00000
    279      12.1272      0.00000
    280      12.3077      0.00000
    281      12.3077      0.00000
    282      12.3273      0.00000
    283      12.5525      0.00000
    284      12.6096      0.00000
    285      12.8081      0.00000
    286      12.8393      0.00000
    287      12.8393      0.00000
    288      12.8858      0.00000
    289      12.8924      0.00000
    290      12.8924      0.00000
    291      12.9742      0.00000
    292      13.0309      0.00000
    293      13.1444      0.00000
    294      13.2086      0.00000
    295      13.2942      0.00000
    296      13.3328      0.00000
    297      13.3328      0.00000
    298      13.3941      0.00000
    299      13.3941      0.00000
    300      13.3952      0.00000
    301      13.4559      0.00000
    302      13.4559      0.00000
    303      13.4895      0.00000
    304      13.5360      0.00000
    305      13.6962      0.00000
    306      13.6962      0.00000
    307      13.7870      0.00000
    308      13.8059      0.00000
    309      13.8256      0.00000
    310      13.8256      0.00000
    311      13.9743      0.00000
    312      14.0953      0.00000
    313      14.3369      0.00000
    314      14.3369      0.00000
    315      14.3842      0.00000
    316      14.5944      0.00000
    317      14.5944      0.00000
    318      14.6904      0.00000
    319      14.9028      0.00000
    320      14.9377      0.00000
    321      15.0336      0.00000
    322      15.0336      0.00000
    323      15.1263      0.00000
    324      15.1357      0.00000
    325      15.1357      0.00000
    326      15.1938      0.00000
    327      15.2778      0.00000
    328      15.2778      0.00000
    329      15.4102      0.00000
    330      15.4196      0.00000
    331      15.5308      0.00000
    332      15.5314      0.00000
    333      15.5935      0.00000
    334      15.5935      0.00000
    335      15.6858      0.00000
    336      15.8030      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6213      1.00000
      2     -51.6213      1.00000
      3     -51.6213      1.00000
      4     -51.6194      1.00000
      5     -51.6172      1.00000
      6     -51.6172      1.00000
      7     -51.6172      1.00000
      8     -51.6163      1.00000
      9     -51.6163      1.00000
     10     -51.6163      1.00000
     11     -51.6157      1.00000
     12     -51.6157      1.00000
     13     -51.6101      1.00000
     14     -51.6101      1.00000
     15     -51.6101      1.00000
     16     -51.6099      1.00000
     17     -51.6099      1.00000
     18     -51.6099      1.00000
     19     -51.6092      1.00000
     20     -51.6092      1.00000
     21     -51.6086      1.00000
     22     -51.6086      1.00000
     23     -51.6086      1.00000
     24     -51.6078      1.00000
     25     -51.5985      1.00000
     26     -51.5950      1.00000
     27     -51.5950      1.00000
     28     -51.5950      1.00000
     29     -51.5896      1.00000
     30     -51.5896      1.00000
     31     -51.5893      1.00000
     32     -51.5893      1.00000
     33     -51.5893      1.00000
     34     -51.5883      1.00000
     35     -51.5883      1.00000
     36     -51.5883      1.00000
     37     -51.5582      1.00000
     38     -51.5578      1.00000
     39     -51.5578      1.00000
     40     -51.5578      1.00000
     41     -51.5576      1.00000
     42     -51.5576      1.00000
     43     -51.5568      1.00000
     44     -51.5568      1.00000
     45     -51.5568      1.00000
     46     -51.5565      1.00000
     47     -51.5565      1.00000
     48     -51.5565      1.00000
     49      -8.2950      1.00000
     50      -8.2288      1.00000
     51      -8.2288      1.00000
     52      -8.2288      1.00000
     53      -7.7652      1.00000
     54      -7.7652      1.00000
     55      -7.7652      1.00000
     56      -7.5554      1.00000
     57      -6.8092      1.00000
     58      -6.8092      1.00000
     59      -6.8092      1.00000
     60      -6.7343      1.00000
     61      -6.6097      1.00000
     62      -6.6097      1.00000
     63      -6.6030      1.00000
     64      -6.6030      1.00000
     65      -6.6030      1.00000
     66      -6.5561      1.00000
     67      -6.5561      1.00000
     68      -6.5561      1.00000
     69      -6.4274      1.00000
     70      -6.4274      1.00000
     71      -6.4274      1.00000
     72      -6.3639      1.00000
     73      -6.3639      1.00000
     74      -6.3439      1.00000
     75      -6.3439      1.00000
     76      -6.3439      1.00000
     77      -5.9063      1.00000
     78      -5.9063      1.00000
     79      -5.9063      1.00000
     80      -5.8837      1.00000
     81      -0.6436      1.00000
     82      -0.6436      1.00000
     83      -0.6436      1.00000
     84      -0.5639      1.00000
     85      -0.3792      1.00000
     86      -0.3792      1.00000
     87      -0.3792      1.00000
     88       0.4077      1.00000
     89       0.4706      1.00000
     90       0.4706      1.00000
     91       0.4706      1.00000
     92       0.4825      1.00000
     93       0.4825      1.00000
     94       0.4825      1.00000
     95       0.5602      1.00000
     96       0.5602      1.00000
     97       0.9352      1.00000
     98       0.9352      1.00000
     99       0.9835      1.00000
    100       0.9835      1.00000
    101       0.9835      1.00000
    102       1.0588      1.00000
    103       1.0588      1.00000
    104       1.0588      1.00000
    105       1.2206      1.00000
    106       1.2206      1.00000
    107       1.2206      1.00000
    108       1.3673      1.00000
    109       1.7256      1.00000
    110       1.7256      1.00000
    111       1.7256      1.00000
    112       1.8367      1.00000
    113       1.8996      1.00000
    114       1.8996      1.00000
    115       1.8996      1.00000
    116       1.9769      1.00000
    117       1.9769      1.00000
    118       2.0209      1.00000
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    120       2.0209      1.00000
    121       2.3430      1.00000
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    123       2.3430      1.00000
    124       2.4584      1.00000
    125       2.4584      1.00000
    126       2.4584      1.00000
    127       2.5660      1.00000
    128       2.5694      1.00000
    129       2.5694      1.00000
    130       2.5860      1.00000
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    132       2.5860      1.00000
    133       2.5896      1.00000
    134       2.5896      1.00000
    135       2.5896      1.00000
    136       2.6292      1.00000
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    138       2.6395      1.00000
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    140       2.6395      1.00000
    141       2.8087      1.00000
    142       2.8933      1.00000
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    145       2.9676      1.00000
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    148       3.0568      1.00000
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    150       3.0568      1.00000
    151       3.0666      1.00000
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    153       3.4159      1.00000
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    155       3.4159      1.00000
    156       3.5371      1.00000
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    162       4.0800      1.00000
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    165       4.4863      1.00000
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    169       4.8382      1.00000
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    172       4.9362      1.00000
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    174       4.9766      1.00000
    175       4.9766      1.00000
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    177       5.1636      1.00000
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    182       5.2190      1.00000
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    184       5.2190      1.00000
    185       5.3436      1.00000
    186       5.3436      1.00000
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    188       5.3656      1.00000
    189       5.5332      1.00000
    190       5.5332      1.00000
    191       5.5332      1.00000
    192       5.5939      1.00000
    193       5.5939      1.00000
    194       5.5939      1.00000
    195       5.6026      1.00000
    196       5.6398      1.00000
    197       5.6398      1.00000
    198       5.6417      1.00000
    199       5.6417      1.00000
    200       5.6417      1.00000
    201       5.6568      1.00000
    202       5.6568      1.00000
    203       5.6568      1.00000
    204       5.6577      1.00000
    205       5.7634      1.00000
    206       5.7634      1.00000
    207       5.7751      1.00000
    208       5.7751      1.00000
    209       5.7751      1.00000
    210       5.9099      1.00000
    211       5.9099      1.00000
    212       5.9099      1.00000
    213       5.9420      1.00000
    214       5.9420      1.00000
    215       5.9420      1.00000
    216       5.9562      1.00000
    217       5.9562      1.00000
    218       5.9562      1.00000
    219       6.0496      1.00000
    220       6.0496      1.00000
    221       6.0496      1.00000
    222       6.0527      1.00000
    223       6.0527      1.00000
    224       6.0929      1.00000
    225       7.0915      0.29832
    226       7.0915      0.22675
    227       7.0915      0.22675
    228       7.3208     -0.07620
    229       7.3208     -0.02732
    230       7.3208     -0.02659
    231       7.3713     -0.02787
    232       7.4551     -0.02811
    233       7.4551     -0.00441
    234       7.4551     -0.00307
    235       7.4855     -0.00318
    236       7.4855      0.00000
    237       7.5519      0.00000
    238       7.5519      0.00000
    239       7.5670      0.00000
    240       7.5670      0.00000
    241       7.5670      0.00000
    242       7.7696      0.00000
    243       7.7696      0.00000
    244       7.7696      0.00000
    245       7.8371      0.00000
    246       7.9434      0.00000
    247       7.9434      0.00000
    248       7.9434      0.00000
    249       8.1129      0.00000
    250       8.1129      0.00000
    251       8.1414      0.00000
    252       8.1414      0.00000
    253       8.1414      0.00000
    254       8.3734      0.00000
    255       8.3734      0.00000
    256       8.3734      0.00000
    257       9.4974      0.00000
    258       9.4974      0.00000
    259       9.4974      0.00000
    260       9.6664      0.00000
    261      10.2199      0.00000
    262      10.2199      0.00000
    263      10.2199      0.00000
    264      10.2776      0.00000
    265      10.2776      0.00000
    266      10.2776      0.00000
    267      10.3118      0.00000
    268      10.3118      0.00000
    269      10.9142      0.00000
    270      10.9142      0.00000
    271      10.9142      0.00000
    272      11.0267      0.00000
    273      11.5725      0.00000
    274      11.5725      0.00000
    275      11.5725      0.00000
    276      11.7176      0.00000
    277      11.7176      0.00000
    278      11.7176      0.00000
    279      11.8825      0.00000
    280      11.8825      0.00000
    281      11.9173      0.00000
    282      11.9766      0.00000
    283      11.9766      0.00000
    284      11.9766      0.00000
    285      12.3666      0.00000
    286      12.3666      0.00000
    287      12.3666      0.00000
    288      12.4311      0.00000
    289      12.8216      0.00000
    290      12.8216      0.00000
    291      12.8216      0.00000
    292      13.4149      0.00000
    293      13.5381      0.00000
    294      13.5381      0.00000
    295      13.5381      0.00000
    296      13.5638      0.00000
    297      13.5638      0.00000
    298      13.5638      0.00000
    299      13.6337      0.00000
    300      13.6337      0.00000
    301      13.6337      0.00000
    302      13.9325      0.00000
    303      13.9325      0.00000
    304      14.0157      0.00000
    305      14.0157      0.00000
    306      14.0486      0.00000
    307      14.0486      0.00000
    308      14.0486      0.00000
    309      14.6506      0.00000
    310      14.6506      0.00000
    311      14.6506      0.00000
    312      14.7612      0.00000
    313      14.7612      0.00000
    314      14.7612      0.00000
    315      14.7730      0.00000
    316      14.7730      0.00000
    317      14.7730      0.00000
    318      14.8407      0.00000
    319      14.9847      0.00000
    320      14.9899      0.00000
    321      14.9899      0.00000
    322      15.0797      0.00000
    323      15.0797      0.00000
    324      15.0797      0.00000
    325      15.4162      0.00000
    326      15.4162      0.00000
    327      15.4162      0.00000
    328      15.6568      0.00000
    329      15.6568      0.00000
    330      15.6573      0.00000
    331      15.6573      0.00000
    332      15.6573      0.00000
    333      15.7404      0.00000
    334      15.9034      0.00000
    335      15.9034      0.00000
    336      15.9034      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6224      1.00000
      2     -51.6194      1.00000
      3     -51.6194      1.00000
      4     -51.6194      1.00000
      5     -51.6186      1.00000
      6     -51.6186      1.00000
      7     -51.6157      1.00000
      8     -51.6157      1.00000
      9     -51.6157      1.00000
     10     -51.6156      1.00000
     11     -51.6156      1.00000
     12     -51.6156      1.00000
     13     -51.6098      1.00000
     14     -51.6098      1.00000
     15     -51.6092      1.00000
     16     -51.6092      1.00000
     17     -51.6092      1.00000
     18     -51.6092      1.00000
     19     -51.6092      1.00000
     20     -51.6092      1.00000
     21     -51.6084      1.00000
     22     -51.6077      1.00000
     23     -51.6077      1.00000
     24     -51.6077      1.00000
     25     -51.5975      1.00000
     26     -51.5940      1.00000
     27     -51.5940      1.00000
     28     -51.5940      1.00000
     29     -51.5885      1.00000
     30     -51.5885      1.00000
     31     -51.5882      1.00000
     32     -51.5882      1.00000
     33     -51.5882      1.00000
     34     -51.5872      1.00000
     35     -51.5872      1.00000
     36     -51.5872      1.00000
     37     -51.5577      1.00000
     38     -51.5575      1.00000
     39     -51.5575      1.00000
     40     -51.5575      1.00000
     41     -51.5571      1.00000
     42     -51.5571      1.00000
     43     -51.5564      1.00000
     44     -51.5564      1.00000
     45     -51.5564      1.00000
     46     -51.5561      1.00000
     47     -51.5561      1.00000
     48     -51.5561      1.00000
     49      -8.7735      1.00000
     50      -7.9284      1.00000
     51      -7.9284      1.00000
     52      -7.9284      1.00000
     53      -7.8269      1.00000
     54      -7.8109      1.00000
     55      -7.8109      1.00000
     56      -7.1796      1.00000
     57      -6.9404      1.00000
     58      -6.9404      1.00000
     59      -6.8327      1.00000
     60      -6.8327      1.00000
     61      -6.8327      1.00000
     62      -6.7749      1.00000
     63      -6.7749      1.00000
     64      -6.7749      1.00000
     65      -6.7284      1.00000
     66      -6.7284      1.00000
     67      -6.7284      1.00000
     68      -6.4268      1.00000
     69      -6.4268      1.00000
     70      -6.4268      1.00000
     71      -6.3290      1.00000
     72      -6.3290      1.00000
     73      -6.3290      1.00000
     74      -6.1722      1.00000
     75      -6.1722      1.00000
     76      -6.1722      1.00000
     77      -6.0442      1.00000
     78      -5.8110      1.00000
     79      -5.8110      1.00000
     80      -5.8110      1.00000
     81      -1.5888      1.00000
     82      -0.7842      1.00000
     83      -0.2567      1.00000
     84      -0.2567      1.00000
     85      -0.2567      1.00000
     86      -0.0118      1.00000
     87      -0.0118      1.00000
     88       0.1803      1.00000
     89       0.1803      1.00000
     90       0.1803      1.00000
     91       0.3469      1.00000
     92       0.5179      1.00000
     93       0.5179      1.00000
     94       0.5573      1.00000
     95       0.5573      1.00000
     96       0.5573      1.00000
     97       0.9914      1.00000
     98       0.9914      1.00000
     99       1.0868      1.00000
    100       1.0868      1.00000
    101       1.0868      1.00000
    102       1.1406      1.00000
    103       1.1406      1.00000
    104       1.1406      1.00000
    105       1.4769      1.00000
    106       1.7782      1.00000
    107       1.7782      1.00000
    108       1.7782      1.00000
    109       1.8821      1.00000
    110       1.9110      1.00000
    111       1.9110      1.00000
    112       1.9449      1.00000
    113       1.9449      1.00000
    114       1.9449      1.00000
    115       1.9489      1.00000
    116       1.9489      1.00000
    117       1.9489      1.00000
    118       1.9904      1.00000
    119       1.9904      1.00000
    120       2.0250      1.00000
    121       2.0734      1.00000
    122       2.0734      1.00000
    123       2.0734      1.00000
    124       2.1004      1.00000
    125       2.1004      1.00000
    126       2.1004      1.00000
    127       2.2782      1.00000
    128       2.2782      1.00000
    129       2.2782      1.00000
    130       2.3560      1.00000
    131       2.3560      1.00000
    132       2.5116      1.00000
    133       2.5116      1.00000
    134       2.5116      1.00000
    135       2.5264      1.00000
    136       2.5264      1.00000
    137       2.8869      1.00000
    138       2.9337      1.00000
    139       2.9337      1.00000
    140       2.9337      1.00000
    141       2.9523      1.00000
    142       2.9523      1.00000
    143       2.9523      1.00000
    144       3.0196      1.00000
    145       3.0196      1.00000
    146       3.0196      1.00000
    147       3.0382      1.00000
    148       3.0382      1.00000
    149       3.0382      1.00000
    150       3.0626      1.00000
    151       3.0626      1.00000
    152       3.2396      1.00000
    153       3.2396      1.00000
    154       3.2396      1.00000
    155       3.5403      1.00000
    156       3.5403      1.00000
    157       3.5403      1.00000
    158       3.6274      1.00000
    159       3.9329      1.00000
    160       3.9329      1.00000
    161       3.9329      1.00000
    162       4.0849      1.00000
    163       4.0849      1.00000
    164       4.0849      1.00000
    165       4.2299      1.00000
    166       4.2299      1.00000
    167       4.2299      1.00000
    168       4.4486      1.00000
    169       4.4486      1.00000
    170       4.4486      1.00000
    171       4.7353      1.00000
    172       4.7353      1.00000
    173       4.7353      1.00000
    174       4.7852      1.00000
    175       4.7852      1.00000
    176       4.7863      1.00000
    177       5.1137      1.00000
    178       5.1137      1.00000
    179       5.1521      1.00000
    180       5.1521      1.00000
    181       5.1521      1.00000
    182       5.3345      1.00000
    183       5.3345      1.00000
    184       5.3345      1.00000
    185       5.3780      1.00000
    186       5.6116      1.00000
    187       5.6116      1.00000
    188       5.6116      1.00000
    189       5.6306      1.00000
    190       5.6306      1.00000
    191       5.6306      1.00000
    192       5.6313      1.00000
    193       5.6313      1.00000
    194       5.6313      1.00000
    195       5.6601      1.00000
    196       5.6601      1.00000
    197       5.6601      1.00000
    198       5.6662      1.00000
    199       5.6662      1.00000
    200       5.6662      1.00000
    201       5.6961      1.00000
    202       5.6961      1.00000
    203       5.7034      1.00000
    204       5.7606      1.00000
    205       5.7606      1.00000
    206       5.7606      1.00000
    207       5.7759      1.00000
    208       5.7759      1.00000
    209       5.7759      1.00000
    210       5.8711      1.00000
    211       5.8711      1.00000
    212       5.8711      1.00000
    213       6.0251      1.00000
    214       6.0251      1.00000
    215       6.0334      1.00000
    216       6.1510      1.00000
    217       6.1510      1.00000
    218       6.1510      1.00000
    219       6.2939      1.00000
    220       6.2939      1.00000
    221       6.2939      1.00000
    222       6.3814      1.00000
    223       6.3814      1.00000
    224       6.3814      1.00000
    225       6.5503      1.16176
    226       6.5503      1.22373
    227       6.5503      1.22373
    228       6.6062      1.18862
    229       6.6062      0.87445
    230       6.6062      0.86569
    231       6.7159      0.51897
    232       6.7159      0.40200
    233       6.9183      0.03125
    234       6.9183      0.02432
    235       6.9183      0.02303
    236       7.0068      0.00000
    237       7.9894      0.00000
    238       7.9894      0.00000
    239       7.9894      0.00000
    240       7.9897      0.00000
    241       7.9897      0.00000
    242       7.9897      0.00000
    243       8.0776      0.00000
    244       8.0991      0.00000
    245       8.0991      0.00000
    246       8.0991      0.00000
    247       8.1519      0.00000
    248       8.1519      0.00000
    249       8.2344      0.00000
    250       8.2344      0.00000
    251       8.2344      0.00000
    252       8.4368      0.00000
    253       8.4368      0.00000
    254       8.4631      0.00000
    255       8.4631      0.00000
    256       8.4631      0.00000
    257       8.9074      0.00000
    258       9.0819      0.00000
    259       9.0819      0.00000
    260       9.0819      0.00000
    261       9.7676      0.00000
    262      10.8770      0.00000
    263      10.8770      0.00000
    264      10.9438      0.00000
    265      10.9438      0.00000
    266      10.9438      0.00000
    267      11.2720      0.00000
    268      11.2720      0.00000
    269      11.2911      0.00000
    270      11.2911      0.00000
    271      11.2911      0.00000
    272      11.3404      0.00000
    273      11.6626      0.00000
    274      11.6626      0.00000
    275      11.6626      0.00000
    276      11.9887      0.00000
    277      11.9887      0.00000
    278      11.9887      0.00000
    279      12.3716      0.00000
    280      12.4591      0.00000
    281      12.4591      0.00000
    282      12.4591      0.00000
    283      12.5022      0.00000
    284      12.7041      0.00000
    285      12.7041      0.00000
    286      12.7041      0.00000
    287      12.7776      0.00000
    288      12.7776      0.00000
    289      12.9933      0.00000
    290      12.9933      0.00000
    291      12.9933      0.00000
    292      13.0462      0.00000
    293      13.0462      0.00000
    294      13.0462      0.00000
    295      13.0639      0.00000
    296      13.0639      0.00000
    297      13.0868      0.00000
    298      13.0868      0.00000
    299      13.0868      0.00000
    300      13.3652      0.00000
    301      13.3652      0.00000
    302      13.3652      0.00000
    303      13.4023      0.00000
    304      13.4023      0.00000
    305      13.6026      0.00000
    306      13.7219      0.00000
    307      13.7219      0.00000
    308      13.7219      0.00000
    309      13.9346      0.00000
    310      13.9346      0.00000
    311      14.7351      0.00000
    312      14.7351      0.00000
    313      14.7351      0.00000
    314      14.8331      0.00000
    315      14.8350      0.00000
    316      14.8350      0.00000
    317      14.8350      0.00000
    318      14.9995      0.00000
    319      14.9995      0.00000
    320      14.9995      0.00000
    321      15.3467      0.00000
    322      15.3467      0.00000
    323      15.3467      0.00000
    324      15.3651      0.00000
    325      15.3669      0.00000
    326      15.3669      0.00000
    327      15.3669      0.00000
    328      15.3920      0.00000
    329      15.3920      0.00000
    330      15.4903      0.00000
    331      15.5507      0.00000
    332      15.5507      0.00000
    333      15.5507      0.00000
    334      15.6134      0.00000
    335      15.6134      0.00000
    336      15.6134      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6217      1.00000
      2     -51.6210      1.00000
      3     -51.6194      1.00000
      4     -51.6194      1.00000
      5     -51.6186      1.00000
      6     -51.6174      1.00000
      7     -51.6161      1.00000
      8     -51.6159      1.00000
      9     -51.6159      1.00000
     10     -51.6156      1.00000
     11     -51.6155      1.00000
     12     -51.6155      1.00000
     13     -51.6098      1.00000
     14     -51.6098      1.00000
     15     -51.6094      1.00000
     16     -51.6094      1.00000
     17     -51.6093      1.00000
     18     -51.6093      1.00000
     19     -51.6090      1.00000
     20     -51.6090      1.00000
     21     -51.6082      1.00000
     22     -51.6079      1.00000
     23     -51.6078      1.00000
     24     -51.6078      1.00000
     25     -51.5975      1.00000
     26     -51.5940      1.00000
     27     -51.5940      1.00000
     28     -51.5940      1.00000
     29     -51.5885      1.00000
     30     -51.5885      1.00000
     31     -51.5882      1.00000
     32     -51.5882      1.00000
     33     -51.5882      1.00000
     34     -51.5872      1.00000
     35     -51.5872      1.00000
     36     -51.5872      1.00000
     37     -51.5578      1.00000
     38     -51.5575      1.00000
     39     -51.5575      1.00000
     40     -51.5574      1.00000
     41     -51.5572      1.00000
     42     -51.5571      1.00000
     43     -51.5564      1.00000
     44     -51.5564      1.00000
     45     -51.5564      1.00000
     46     -51.5561      1.00000
     47     -51.5561      1.00000
     48     -51.5561      1.00000
     49      -8.5688      1.00000
     50      -8.4719      1.00000
     51      -7.9012      1.00000
     52      -7.9012      1.00000
     53      -7.8018      1.00000
     54      -7.7619      1.00000
     55      -7.3079      1.00000
     56      -7.3028      1.00000
     57      -7.1905      1.00000
     58      -7.0669      1.00000
     59      -7.0669      1.00000
     60      -6.9801      1.00000
     61      -6.7212      1.00000
     62      -6.7212      1.00000
     63      -6.7033      1.00000
     64      -6.6571      1.00000
     65      -6.5810      1.00000
     66      -6.5810      1.00000
     67      -6.5793      1.00000
     68      -6.4707      1.00000
     69      -6.4467      1.00000
     70      -6.3402      1.00000
     71      -6.3402      1.00000
     72      -6.3132      1.00000
     73      -6.3132      1.00000
     74      -6.2683      1.00000
     75      -6.2470      1.00000
     76      -6.2470      1.00000
     77      -5.9353      1.00000
     78      -5.8926      1.00000
     79      -5.8298      1.00000
     80      -5.8298      1.00000
     81      -1.0923      1.00000
     82      -0.9429      1.00000
     83      -0.5509      1.00000
     84      -0.4025      1.00000
     85      -0.0066      1.00000
     86       0.1336      1.00000
     87       0.1336      1.00000
     88       0.1638      1.00000
     89       0.1901      1.00000
     90       0.1901      1.00000
     91       0.2738      1.00000
     92       0.2738      1.00000
     93       0.3288      1.00000
     94       0.3940      1.00000
     95       0.4161      1.00000
     96       0.5581      1.00000
     97       0.5581      1.00000
     98       0.9444      1.00000
     99       1.0974      1.00000
    100       1.1621      1.00000
    101       1.2590      1.00000
    102       1.2918      1.00000
    103       1.3593      1.00000
    104       1.3593      1.00000
    105       1.3752      1.00000
    106       1.5002      1.00000
    107       1.5116      1.00000
    108       1.5116      1.00000
    109       1.5299      1.00000
    110       1.5589      1.00000
    111       1.8006      1.00000
    112       1.8006      1.00000
    113       1.8094      1.00000
    114       1.8192      1.00000
    115       1.8287      1.00000
    116       1.8734      1.00000
    117       1.9054      1.00000
    118       1.9054      1.00000
    119       1.9241      1.00000
    120       2.1289      1.00000
    121       2.3167      1.00000
    122       2.3260      1.00000
    123       2.3386      1.00000
    124       2.3386      1.00000
    125       2.3566      1.00000
    126       2.3716      1.00000
    127       2.4349      1.00000
    128       2.4349      1.00000
    129       2.5863      1.00000
    130       2.6036      1.00000
    131       2.6036      1.00000
    132       2.6285      1.00000
    133       2.6374      1.00000
    134       2.6374      1.00000
    135       2.6564      1.00000
    136       2.6625      1.00000
    137       2.6625      1.00000
    138       2.6877      1.00000
    139       2.8218      1.00000
    140       2.8517      1.00000
    141       2.9538      1.00000
    142       2.9685      1.00000
    143       2.9876      1.00000
    144       2.9876      1.00000
    145       3.0791      1.00000
    146       3.0791      1.00000
    147       3.1227      1.00000
    148       3.1227      1.00000
    149       3.1488      1.00000
    150       3.1795      1.00000
    151       3.2580      1.00000
    152       3.2580      1.00000
    153       3.4464      1.00000
    154       3.4526      1.00000
    155       3.4526      1.00000
    156       3.4602      1.00000
    157       3.6034      1.00000
    158       3.7244      1.00000
    159       3.8868      1.00000
    160       3.8912      1.00000
    161       3.8912      1.00000
    162       4.0110      1.00000
    163       4.0110      1.00000
    164       4.0479      1.00000
    165       4.1394      1.00000
    166       4.1455      1.00000
    167       4.1664      1.00000
    168       4.1664      1.00000
    169       4.2776      1.00000
    170       4.2776      1.00000
    171       4.2853      1.00000
    172       4.3487      1.00000
    173       4.7755      1.00000
    174       4.7755      1.00000
    175       4.9100      1.00000
    176       4.9100      1.00000
    177       5.0916      1.00000
    178       5.1120      1.00000
    179       5.2767      1.00000
    180       5.3370      1.00000
    181       5.3492      1.00000
    182       5.3581      1.00000
    183       5.3900      1.00000
    184       5.4142      1.00000
    185       5.4294      1.00000
    186       5.4529      1.00000
    187       5.4529      1.00000
    188       5.5243      1.00000
    189       5.5339      1.00000
    190       5.5339      1.00000
    191       5.6000      1.00000
    192       5.6000      1.00000
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    198       5.6555      1.00000
    199       5.6590      1.00000
    200       5.6840      1.00000
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    211       5.8566      1.00000
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    226       6.8001      0.90541
    227       6.8001      0.90541
    228       6.9201      0.48681
    229       7.1546      0.04402
    230       7.1599      0.04128
    231       7.1599      0.02533
    232       7.2390      0.00694
    233       7.2632     -0.00070
    234       7.3248     -0.00113
    235       7.3370     -0.00118
    236       7.3370      0.00000
    237       7.4824      0.00000
    238       7.5227      0.00000
    239       7.5227      0.00000
    240       7.5822      0.00000
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    264      10.4025      0.00000
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    266      10.6255      0.00000
    267      11.1234      0.00000
    268      11.2590      0.00000
    269      11.2590      0.00000
    270      11.3038      0.00000
    271      11.5055      0.00000
    272      11.5914      0.00000
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    333      15.4374      0.00000
    334      15.4604      0.00000
    335      15.4998      0.00000
    336      15.5001      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
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      2     -51.6210      1.00000
      3     -51.6209      1.00000
      4     -51.6194      1.00000
      5     -51.6171      1.00000
      6     -51.6171      1.00000
      7     -51.6168      1.00000
      8     -51.6160      1.00000
      9     -51.6158      1.00000
     10     -51.6158      1.00000
     11     -51.6154      1.00000
     12     -51.6154      1.00000
     13     -51.6097      1.00000
     14     -51.6097      1.00000
     15     -51.6096      1.00000
     16     -51.6095      1.00000
     17     -51.6094      1.00000
     18     -51.6094      1.00000
     19     -51.6088      1.00000
     20     -51.6088      1.00000
     21     -51.6082      1.00000
     22     -51.6082      1.00000
     23     -51.6078      1.00000
     24     -51.6076      1.00000
     25     -51.5975      1.00000
     26     -51.5940      1.00000
     27     -51.5940      1.00000
     28     -51.5940      1.00000
     29     -51.5885      1.00000
     30     -51.5885      1.00000
     31     -51.5882      1.00000
     32     -51.5882      1.00000
     33     -51.5882      1.00000
     34     -51.5872      1.00000
     35     -51.5872      1.00000
     36     -51.5872      1.00000
     37     -51.5578      1.00000
     38     -51.5575      1.00000
     39     -51.5574      1.00000
     40     -51.5574      1.00000
     41     -51.5572      1.00000
     42     -51.5571      1.00000
     43     -51.5564      1.00000
     44     -51.5564      1.00000
     45     -51.5564      1.00000
     46     -51.5561      1.00000
     47     -51.5561      1.00000
     48     -51.5561      1.00000
     49      -8.3835      1.00000
     50      -8.3041      1.00000
     51      -8.3041      1.00000
     52      -8.2283      1.00000
     53      -7.5122      1.00000
     54      -7.5122      1.00000
     55      -7.4982      1.00000
     56      -7.4913      1.00000
     57      -7.0952      1.00000
     58      -7.0952      1.00000
     59      -7.0785      1.00000
     60      -6.8687      1.00000
     61      -6.6260      1.00000
     62      -6.6260      1.00000
     63      -6.6205      1.00000
     64      -6.6133      1.00000
     65      -6.5975      1.00000
     66      -6.5906      1.00000
     67      -6.5392      1.00000
     68      -6.5392      1.00000
     69      -6.4293      1.00000
     70      -6.4293      1.00000
     71      -6.3502      1.00000
     72      -6.3433      1.00000
     73      -6.3320      1.00000
     74      -6.3105      1.00000
     75      -6.2445      1.00000
     76      -6.2445      1.00000
     77      -5.9241      1.00000
     78      -5.8889      1.00000
     79      -5.8889      1.00000
     80      -5.8249      1.00000
     81      -0.7356      1.00000
     82      -0.7356      1.00000
     83      -0.7330      1.00000
     84      -0.5264      1.00000
     85      -0.3027      1.00000
     86      -0.2740      1.00000
     87      -0.2740      1.00000
     88       0.2955      1.00000
     89       0.3176      1.00000
     90       0.3237      1.00000
     91       0.3237      1.00000
     92       0.4216      1.00000
     93       0.6336      1.00000
     94       0.6811      1.00000
     95       0.7300      1.00000
     96       0.7300      1.00000
     97       0.8619      1.00000
     98       0.9426      1.00000
     99       0.9426      1.00000
    100       0.9663      1.00000
    101       1.1320      1.00000
    102       1.1505      1.00000
    103       1.1505      1.00000
    104       1.1547      1.00000
    105       1.2019      1.00000
    106       1.2019      1.00000
    107       1.3156      1.00000
    108       1.3236      1.00000
    109       1.3236      1.00000
    110       1.3328      1.00000
    111       1.4417      1.00000
    112       1.6198      1.00000
    113       1.9626      1.00000
    114       1.9648      1.00000
    115       1.9648      1.00000
    116       1.9929      1.00000
    117       2.0226      1.00000
    118       2.0364      1.00000
    119       2.0364      1.00000
    120       2.1629      1.00000
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    122       2.3043      1.00000
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    124       2.4767      1.00000
    125       2.5438      1.00000
    126       2.5463      1.00000
    127       2.5791      1.00000
    128       2.5791      1.00000
    129       2.6066      1.00000
    130       2.6929      1.00000
    131       2.6929      1.00000
    132       2.7095      1.00000
    133       2.7354      1.00000
    134       2.7354      1.00000
    135       2.7366      1.00000
    136       2.7380      1.00000
    137       2.7551      1.00000
    138       2.7658      1.00000
    139       2.7884      1.00000
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    141       2.7918      1.00000
    142       2.8712      1.00000
    143       2.9009      1.00000
    144       2.9009      1.00000
    145       2.9453      1.00000
    146       2.9453      1.00000
    147       3.0444      1.00000
    148       3.0589      1.00000
    149       3.1025      1.00000
    150       3.1318      1.00000
    151       3.2172      1.00000
    152       3.2172      1.00000
    153       3.3182      1.00000
    154       3.4518      1.00000
    155       3.4518      1.00000
    156       3.6597      1.00000
    157       3.7422      1.00000
    158       3.7422      1.00000
    159       3.8889      1.00000
    160       3.9148      1.00000
    161       3.9454      1.00000
    162       4.0306      1.00000
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    165       4.1632      1.00000
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    170       4.3085      1.00000
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    184       5.4124      1.00000
    185       5.4141      1.00000
    186       5.4692      1.00000
    187       5.4861      1.00000
    188       5.4861      1.00000
    189       5.5824      1.00000
    190       5.5887      1.00000
    191       5.5957      1.00000
    192       5.5957      1.00000
    193       5.6007      1.00000
    194       5.6178      1.00000
    195       5.6178      1.00000
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    198       5.6667      1.00000
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    201       5.6815      1.00000
    202       5.6854      1.00000
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    204       5.7021      1.00000
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    206       5.7201      1.00000
    207       5.7222      1.00000
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    210       5.8859      1.00000
    211       5.9179      1.00000
    212       5.9179      1.00000
    213       5.9370      1.00000
    214       5.9560      1.00000
    215       5.9560      1.00000
    216       5.9615      1.00000
    217       6.0099      1.00000
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    219       6.0276      1.00000
    220       6.0478      1.00000
    221       6.2204      1.00000
    222       6.2204      1.00000
    223       6.2352      1.00000
    224       6.4127      1.00000
    225       7.1160      0.33111
    226       7.1743      0.12002
    227       7.1743      0.12002
    228       7.2236     -0.03726
    229       7.2307      0.00290
    230       7.2307      0.00342
    231       7.3749     -0.02937
    232       7.3947     -0.01792
    233       7.4388     -0.00398
    234       7.4706     -0.00286
    235       7.4706     -0.00255
    236       7.5005      0.00000
    237       7.5918      0.00000
    238       7.5929      0.00000
    239       7.5994      0.00000
    240       7.5994      0.00000
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    250       7.8860      0.00000
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    252       8.0301      0.00000
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    257      10.0149      0.00000
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    265      10.5995      0.00000
    266      10.6604      0.00000
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    268      10.7261      0.00000
    269      10.8860      0.00000
    270      10.9775      0.00000
    271      11.0929      0.00000
    272      11.0929      0.00000
    273      11.2738      0.00000
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    275      11.4959      0.00000
    276      11.8646      0.00000
    277      11.8970      0.00000
    278      12.1274      0.00000
    279      12.1274      0.00000
    280      12.3079      0.00000
    281      12.3079      0.00000
    282      12.3275      0.00000
    283      12.5527      0.00000
    284      12.6098      0.00000
    285      12.8082      0.00000
    286      12.8394      0.00000
    287      12.8394      0.00000
    288      12.8860      0.00000
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    291      12.9742      0.00000
    292      13.0310      0.00000
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    294      13.2087      0.00000
    295      13.2943      0.00000
    296      13.3329      0.00000
    297      13.3329      0.00000
    298      13.3942      0.00000
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    300      13.3953      0.00000
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    307      13.7872      0.00000
    308      13.8060      0.00000
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    311      13.9744      0.00000
    312      14.0954      0.00000
    313      14.3370      0.00000
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    315      14.3843      0.00000
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    330      15.4198      0.00000
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    333      15.5936      0.00000
    334      15.5936      0.00000
    335      15.6859      0.00000
    336      15.8031      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6210      1.00000
      2     -51.6210      1.00000
      3     -51.6210      1.00000
      4     -51.6191      1.00000
      5     -51.6169      1.00000
      6     -51.6169      1.00000
      7     -51.6169      1.00000
      8     -51.6160      1.00000
      9     -51.6160      1.00000
     10     -51.6160      1.00000
     11     -51.6154      1.00000
     12     -51.6154      1.00000
     13     -51.6096      1.00000
     14     -51.6096      1.00000
     15     -51.6096      1.00000
     16     -51.6095      1.00000
     17     -51.6095      1.00000
     18     -51.6095      1.00000
     19     -51.6087      1.00000
     20     -51.6087      1.00000
     21     -51.6081      1.00000
     22     -51.6081      1.00000
     23     -51.6081      1.00000
     24     -51.6074      1.00000
     25     -51.5975      1.00000
     26     -51.5940      1.00000
     27     -51.5940      1.00000
     28     -51.5940      1.00000
     29     -51.5885      1.00000
     30     -51.5885      1.00000
     31     -51.5882      1.00000
     32     -51.5882      1.00000
     33     -51.5882      1.00000
     34     -51.5872      1.00000
     35     -51.5872      1.00000
     36     -51.5872      1.00000
     37     -51.5579      1.00000
     38     -51.5574      1.00000
     39     -51.5574      1.00000
     40     -51.5574      1.00000
     41     -51.5572      1.00000
     42     -51.5572      1.00000
     43     -51.5564      1.00000
     44     -51.5564      1.00000
     45     -51.5564      1.00000
     46     -51.5561      1.00000
     47     -51.5561      1.00000
     48     -51.5561      1.00000
     49      -8.2950      1.00000
     50      -8.2288      1.00000
     51      -8.2288      1.00000
     52      -8.2288      1.00000
     53      -7.7651      1.00000
     54      -7.7651      1.00000
     55      -7.7651      1.00000
     56      -7.5554      1.00000
     57      -6.8092      1.00000
     58      -6.8092      1.00000
     59      -6.8092      1.00000
     60      -6.7342      1.00000
     61      -6.6096      1.00000
     62      -6.6096      1.00000
     63      -6.6030      1.00000
     64      -6.6030      1.00000
     65      -6.6030      1.00000
     66      -6.5561      1.00000
     67      -6.5561      1.00000
     68      -6.5561      1.00000
     69      -6.4274      1.00000
     70      -6.4274      1.00000
     71      -6.4274      1.00000
     72      -6.3639      1.00000
     73      -6.3639      1.00000
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     75      -6.3439      1.00000
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     77      -5.9063      1.00000
     78      -5.9063      1.00000
     79      -5.9063      1.00000
     80      -5.8837      1.00000
     81      -0.6435      1.00000
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     84      -0.5637      1.00000
     85      -0.3792      1.00000
     86      -0.3792      1.00000
     87      -0.3792      1.00000
     88       0.4078      1.00000
     89       0.4707      1.00000
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     91       0.4707      1.00000
     92       0.4826      1.00000
     93       0.4826      1.00000
     94       0.4826      1.00000
     95       0.5602      1.00000
     96       0.5602      1.00000
     97       0.9353      1.00000
     98       0.9353      1.00000
     99       0.9836      1.00000
    100       0.9836      1.00000
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    102       1.0589      1.00000
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    105       1.2207      1.00000
    106       1.2207      1.00000
    107       1.2207      1.00000
    108       1.3673      1.00000
    109       1.7256      1.00000
    110       1.7256      1.00000
    111       1.7256      1.00000
    112       1.8368      1.00000
    113       1.8998      1.00000
    114       1.8998      1.00000
    115       1.8998      1.00000
    116       1.9771      1.00000
    117       1.9771      1.00000
    118       2.0210      1.00000
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    120       2.0210      1.00000
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    123       2.3432      1.00000
    124       2.4585      1.00000
    125       2.4585      1.00000
    126       2.4585      1.00000
    127       2.5660      1.00000
    128       2.5696      1.00000
    129       2.5696      1.00000
    130       2.5862      1.00000
    131       2.5862      1.00000
    132       2.5862      1.00000
    133       2.5897      1.00000
    134       2.5897      1.00000
    135       2.5897      1.00000
    136       2.6295      1.00000
    137       2.6295      1.00000
    138       2.6398      1.00000
    139       2.6398      1.00000
    140       2.6398      1.00000
    141       2.8090      1.00000
    142       2.8936      1.00000
    143       2.8936      1.00000
    144       2.8936      1.00000
    145       2.9678      1.00000
    146       2.9678      1.00000
    147       2.9678      1.00000
    148       3.0570      1.00000
    149       3.0570      1.00000
    150       3.0570      1.00000
    151       3.0668      1.00000
    152       3.0668      1.00000
    153       3.4160      1.00000
    154       3.4160      1.00000
    155       3.4160      1.00000
    156       3.5372      1.00000
    157       3.7969      1.00000
    158       3.7969      1.00000
    159       3.8009      1.00000
    160       3.8009      1.00000
    161       3.8009      1.00000
    162       4.0801      1.00000
    163       4.0801      1.00000
    164       4.0801      1.00000
    165       4.4863      1.00000
    166       4.6007      1.00000
    167       4.6007      1.00000
    168       4.6007      1.00000
    169       4.8384      1.00000
    170       4.8384      1.00000
    171       4.8384      1.00000
    172       4.9363      1.00000
    173       4.9363      1.00000
    174       4.9768      1.00000
    175       4.9768      1.00000
    176       4.9768      1.00000
    177       5.1641      1.00000
    178       5.1641      1.00000
    179       5.2112      1.00000
    180       5.2112      1.00000
    181       5.2112      1.00000
    182       5.2193      1.00000
    183       5.2193      1.00000
    184       5.2193      1.00000
    185       5.3439      1.00000
    186       5.3439      1.00000
    187       5.3439      1.00000
    188       5.3661      1.00000
    189       5.5335      1.00000
    190       5.5335      1.00000
    191       5.5335      1.00000
    192       5.5941      1.00000
    193       5.5941      1.00000
    194       5.5941      1.00000
    195       5.6027      1.00000
    196       5.6401      1.00000
    197       5.6401      1.00000
    198       5.6421      1.00000
    199       5.6421      1.00000
    200       5.6421      1.00000
    201       5.6572      1.00000
    202       5.6572      1.00000
    203       5.6572      1.00000
    204       5.6579      1.00000
    205       5.7636      1.00000
    206       5.7636      1.00000
    207       5.7754      1.00000
    208       5.7754      1.00000
    209       5.7754      1.00000
    210       5.9103      1.00000
    211       5.9103      1.00000
    212       5.9103      1.00000
    213       5.9422      1.00000
    214       5.9422      1.00000
    215       5.9422      1.00000
    216       5.9564      1.00000
    217       5.9564      1.00000
    218       5.9564      1.00000
    219       6.0498      1.00000
    220       6.0498      1.00000
    221       6.0498      1.00000
    222       6.0529      1.00000
    223       6.0529      1.00000
    224       6.0931      1.00000
    225       7.0922      0.29562
    226       7.0922      0.22449
    227       7.0922      0.22449
    228       7.3214     -0.07648
    229       7.3214     -0.02740
    230       7.3214     -0.02669
    231       7.3715     -0.02782
    232       7.4557     -0.02808
    233       7.4557     -0.00437
    234       7.4557     -0.00304
    235       7.4859     -0.00315
    236       7.4859      0.00000
    237       7.5523      0.00000
    238       7.5523      0.00000
    239       7.5676      0.00000
    240       7.5676      0.00000
    241       7.5676      0.00000
    242       7.7698      0.00000
    243       7.7698      0.00000
    244       7.7698      0.00000
    245       7.8375      0.00000
    246       7.9437      0.00000
    247       7.9437      0.00000
    248       7.9437      0.00000
    249       8.1135      0.00000
    250       8.1135      0.00000
    251       8.1417      0.00000
    252       8.1417      0.00000
    253       8.1417      0.00000
    254       8.3736      0.00000
    255       8.3736      0.00000
    256       8.3736      0.00000
    257       9.4977      0.00000
    258       9.4977      0.00000
    259       9.4977      0.00000
    260       9.6666      0.00000
    261      10.2200      0.00000
    262      10.2200      0.00000
    263      10.2200      0.00000
    264      10.2779      0.00000
    265      10.2779      0.00000
    266      10.2779      0.00000
    267      10.3121      0.00000
    268      10.3121      0.00000
    269      10.9143      0.00000
    270      10.9143      0.00000
    271      10.9143      0.00000
    272      11.0269      0.00000
    273      11.5727      0.00000
    274      11.5727      0.00000
    275      11.5727      0.00000
    276      11.7177      0.00000
    277      11.7177      0.00000
    278      11.7177      0.00000
    279      11.8827      0.00000
    280      11.8827      0.00000
    281      11.9174      0.00000
    282      11.9767      0.00000
    283      11.9767      0.00000
    284      11.9767      0.00000
    285      12.3668      0.00000
    286      12.3668      0.00000
    287      12.3668      0.00000
    288      12.4312      0.00000
    289      12.8217      0.00000
    290      12.8217      0.00000
    291      12.8217      0.00000
    292      13.4150      0.00000
    293      13.5382      0.00000
    294      13.5382      0.00000
    295      13.5382      0.00000
    296      13.5639      0.00000
    297      13.5639      0.00000
    298      13.5639      0.00000
    299      13.6338      0.00000
    300      13.6338      0.00000
    301      13.6338      0.00000
    302      13.9325      0.00000
    303      13.9325      0.00000
    304      14.0158      0.00000
    305      14.0158      0.00000
    306      14.0488      0.00000
    307      14.0488      0.00000
    308      14.0488      0.00000
    309      14.6507      0.00000
    310      14.6507      0.00000
    311      14.6507      0.00000
    312      14.7612      0.00000
    313      14.7612      0.00000
    314      14.7612      0.00000
    315      14.7732      0.00000
    316      14.7732      0.00000
    317      14.7732      0.00000
    318      14.8407      0.00000
    319      14.9848      0.00000
    320      14.9900      0.00000
    321      14.9900      0.00000
    322      15.0798      0.00000
    323      15.0798      0.00000
    324      15.0798      0.00000
    325      15.4163      0.00000
    326      15.4163      0.00000
    327      15.4163      0.00000
    328      15.6570      0.00000
    329      15.6570      0.00000
    330      15.6574      0.00000
    331      15.6574      0.00000
    332      15.6574      0.00000
    333      15.7404      0.00000
    334      15.9035      0.00000
    335      15.9035      0.00000
    336      15.9035      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  14.496   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 14.496  24.711   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  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  -0.000  -0.000   0.000   1.983  -0.000   0.000   5.731
  0.000   0.000   5.730  -0.000  -0.000  16.467  -0.000  -0.000
 -0.000  -0.000  -0.000   5.730   0.000  -0.000  16.467   0.000
 -0.000  -0.000  -0.000   0.000   5.731  -0.000   0.000  16.468
 pseudopotential strength for first ion, spin component:           2
  8.503  14.496   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 14.496  24.711   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  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  -0.000  -0.000   0.000   1.983  -0.000   0.000   5.731
  0.000   0.000   5.730  -0.000  -0.000  16.467  -0.000  -0.000
 -0.000  -0.000  -0.000   5.730   0.000  -0.000  16.467   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
  3.636  -1.007   0.000  -0.000   0.000   0.000   0.000   0.000
 -1.007   0.335  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   1.210   0.000   0.000  -0.085   0.000   0.000
 -0.000  -0.000   0.000   1.210   0.000   0.000  -0.085   0.000
  0.000   0.000   0.000   0.000   1.200   0.000   0.000  -0.085
  0.000   0.000  -0.085   0.000   0.000   0.007   0.000   0.000
  0.000   0.000   0.000  -0.085   0.000   0.000   0.007   0.000
 -0.000  -0.000   0.000   0.000  -0.085   0.000   0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  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   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   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        0.386   0.358   0.000   0.744
    2        0.387   0.362   0.000   0.748
    3        0.385   0.357   0.000   0.742
    4        0.387   0.358   0.000   0.745
    5        0.387   0.362   0.000   0.748
    6        0.387   0.362   0.000   0.748
    7        0.387   0.362   0.000   0.748
    8        0.418   6.519   7.391  14.328
    9        0.418   6.519   7.392  14.329
   10        0.411   6.509   7.425  14.345
   11        0.411   6.509   7.428  14.347
   12        0.418   6.519   7.387  14.323
   13        0.418   6.519   7.386  14.323
   14        0.417   6.519   7.463  14.399
   15        0.417   6.519   7.465  14.400
   16        0.411   6.509   7.425  14.345
   17        0.417   6.519   7.463  14.399
   18        0.418   6.519   7.386  14.323
   19        0.418   6.519   7.392  14.330
   20        0.418   6.519   7.386  14.323
   21        0.418   6.519   7.391  14.329
   22        0.411   6.509   7.426  14.346
   23        0.417   6.519   7.465  14.401
   24        1.328   2.385   0.000   3.713
   25        1.327   2.385   0.000   3.712
   26        1.330   2.380   0.000   3.710
   27        1.327   2.379   0.000   3.706
   28        1.329   2.386   0.000   3.715
   29        1.328   2.384   0.000   3.711
   30        1.329   2.387   0.000   3.717
   31        1.360   2.292   0.000   3.652
   32        1.329   2.386   0.000   3.715
   33        1.327   2.385   0.000   3.712
   34        1.328   2.385   0.000   3.713
   35        1.328   2.383   0.000   3.711
   36        1.330   2.380   0.000   3.710
   37        1.360   2.292   0.000   3.652
   38        1.329   2.387   0.000   3.717
   39        1.327   2.379   0.000   3.706
   40        1.330   2.380   0.000   3.710
   41        1.327   2.385   0.000   3.712
   42        1.329   2.386   0.000   3.715
   43        1.360   2.292   0.000   3.652
   44        1.328   2.385   0.000   3.713
   45        1.327   2.379   0.000   3.706
   46        1.329   2.388   0.000   3.717
   47        1.328   2.384   0.000   3.711
   48        1.329   2.388   0.000   3.717
   49        1.329   2.386   0.000   3.715
   50        1.330   2.380   0.000   3.710
   51        1.328   2.385   0.000   3.713
   52        1.360   2.292   0.000   3.652
   53        1.327   2.379   0.000   3.706
   54        1.327   2.385   0.000   3.712
   55        1.328   2.384   0.000   3.711
--------------------------------------------------
tot         51.998 182.691 118.668 353.358
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000   0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.001  -0.001
    9        0.000   0.000   0.002   0.002
   10        0.000  -0.000  -0.001  -0.001
   11        0.000   0.000   0.001   0.001
   12        0.000   0.000  -0.002  -0.002
   13        0.000   0.000  -0.002  -0.002
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000   0.001   0.001
   16        0.000   0.000   0.002   0.002
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.001   0.001
   19       -0.000   0.000   0.002   0.002
   20        0.000   0.000   0.001   0.001
   21       -0.000   0.000  -0.001  -0.001
   22        0.000   0.000   0.002   0.002
   23       -0.000   0.000   0.001   0.001
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36       -0.000   0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42       -0.000  -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        0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.000  -0.000   0.000   0.000
   50        0.001  -0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000   0.000   0.000
   55       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.007   0.007
 
    CHARGE:  cpu time    0.5142: real time    0.5174
    FORLOC:  cpu time    0.0124: real time    0.0125
    FORNL :  cpu time    2.0948: real time    2.1076
    STRESS:  cpu time    6.1621: real time    6.2003
    FORCOR:  cpu time    0.0873: real time    0.0877
    FORHAR:  cpu time    0.0203: real time    0.0204
    MIXING:  cpu time    0.0030: 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   -9884.99106 -9884.99106 -9884.99106    -0.00000     0.00000     0.00000
  Hartree  7592.74943  7592.74943  7592.74943    -0.00000    -0.00000    -0.00000
  E(xc)   -2320.15364 -2320.15364 -2320.15364     0.00000    -0.00000     0.00000
  Local   -5088.40893 -5088.40893 -5088.40893    -0.00000     0.00000     0.00000
  n-local  1921.42869  1925.46336  1930.57510    -0.00023     0.00466    -0.00487
  augment  1768.95777  1768.95776  1768.95777    -0.00000    -0.00000    -0.00000
  Kinetic  4718.17983  4740.15383  4746.53695     0.00441     0.02397    -0.00890
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.16006    -1.16006    -1.16006     0.00000     0.00000     0.00000
  in kB      -2.09898    -2.09898    -2.09898     0.00000     0.00000     0.00000
  external pressure =       -2.10 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
 -----------------------------------------------------------------------------------------------
   0.157E-12 -.159E-13 -.107E-12   -.284E-13 -.933E-14 -.577E-14   0.445E-21 0.219E-20 0.380E-19   0.314E-12 0.349E-12 -.546E-12
   0.232E+01 0.232E+01 0.232E+01   -.247E+01 -.247E+01 -.247E+01   0.118E+00 0.118E+00 0.118E+00   -.108E-04 -.108E-04 -.108E-04
   0.141E-12 -.111E-13 0.182E-11   0.355E-14 -.933E-14 0.844E-14   -.681E-21 0.346E-19 0.881E-21   -.784E-13 0.770E-12 0.178E-12
   0.339E-12 0.849E-12 -.268E-12   -.142E-13 -.711E-14 0.142E-13   -.626E-19 0.723E-20 0.593E-20   -.103E-12 -.287E-12 -.385E-12
   -.232E+01 -.232E+01 0.232E+01   0.247E+01 0.247E+01 -.247E+01   -.118E+00 -.118E+00 0.118E+00   0.108E-04 0.108E-04 -.108E-04
   -.232E+01 0.232E+01 -.232E+01   0.247E+01 -.247E+01 0.247E+01   -.118E+00 0.118E+00 -.118E+00   0.108E-04 -.108E-04 0.108E-04
   0.232E+01 -.232E+01 -.232E+01   -.247E+01 0.247E+01 0.247E+01   0.118E+00 -.118E+00 -.118E+00   -.108E-04 0.108E-04 0.108E-04
   0.399E+02 0.203E+02 0.399E+02   -.402E+02 -.177E+02 -.402E+02   0.281E+00 -.256E+01 0.281E+00   0.890E-03 0.406E-02 0.890E-03
   -.399E+02 -.203E+02 0.399E+02   0.402E+02 0.177E+02 -.402E+02   -.281E+00 0.256E+01 0.281E+00   -.890E-03 -.406E-02 0.890E-03
   -.729E+01 0.729E+01 -.729E+01   0.741E+01 -.741E+01 0.741E+01   -.926E-01 0.926E-01 -.926E-01   -.560E-03 0.560E-03 -.560E-03
   0.729E+01 -.729E+01 -.729E+01   -.741E+01 0.741E+01 0.741E+01   0.926E-01 -.926E-01 -.926E-01   0.560E-03 -.560E-03 -.560E-03
   0.399E+02 -.399E+02 -.203E+02   -.402E+02 0.402E+02 0.177E+02   0.281E+00 -.281E+00 0.256E+01   0.890E-03 -.890E-03 -.406E-02
   -.399E+02 0.399E+02 -.203E+02   0.402E+02 -.402E+02 0.177E+02   -.281E+00 0.281E+00 0.256E+01   -.890E-03 0.890E-03 -.406E-02
   -.203E+02 -.399E+02 0.399E+02   0.177E+02 0.402E+02 -.402E+02   0.256E+01 -.281E+00 0.281E+00   -.406E-02 -.890E-03 0.890E-03
   0.203E+02 0.399E+02 0.399E+02   -.177E+02 -.402E+02 -.402E+02   -.256E+01 0.281E+00 0.281E+00   0.406E-02 0.890E-03 0.890E-03
   -.729E+01 -.729E+01 0.729E+01   0.741E+01 0.741E+01 -.741E+01   -.926E-01 -.926E-01 0.926E-01   -.560E-03 -.560E-03 0.560E-03
   -.203E+02 0.399E+02 -.399E+02   0.177E+02 -.402E+02 0.402E+02   0.256E+01 0.281E+00 -.281E+00   -.406E-02 0.890E-03 -.890E-03
   0.399E+02 0.399E+02 0.203E+02   -.402E+02 -.402E+02 -.177E+02   0.281E+00 0.281E+00 -.256E+01   0.890E-03 0.890E-03 0.406E-02
   0.399E+02 -.203E+02 -.399E+02   -.402E+02 0.177E+02 0.402E+02   0.281E+00 0.256E+01 -.281E+00   0.890E-03 -.406E-02 -.890E-03
   -.399E+02 -.399E+02 0.203E+02   0.402E+02 0.402E+02 -.177E+02   -.281E+00 -.281E+00 -.256E+01   -.890E-03 -.890E-03 0.406E-02
   -.399E+02 0.203E+02 -.399E+02   0.402E+02 -.177E+02 0.402E+02   -.281E+00 -.256E+01 -.281E+00   -.890E-03 0.406E-02 -.890E-03
   0.729E+01 0.729E+01 0.729E+01   -.741E+01 -.741E+01 -.741E+01   0.926E-01 0.926E-01 0.926E-01   0.560E-03 0.560E-03 0.560E-03
   0.203E+02 -.399E+02 -.399E+02   -.177E+02 0.402E+02 0.402E+02   -.256E+01 -.281E+00 -.281E+00   0.406E-02 -.890E-03 -.890E-03
   -.178E+03 -.185E+03 0.178E+03   0.178E+03 0.184E+03 -.178E+03   -.925E-01 0.519E+00 0.925E-01   -.166E-03 0.110E-02 0.166E-03
   0.192E+03 -.192E+03 0.196E+03   -.192E+03 0.192E+03 -.195E+03   0.456E-01 -.456E-01 -.245E+00   -.148E-03 0.148E-03 0.148E-02
   0.189E+03 -.189E+03 -.189E+03   -.189E+03 0.189E+03 0.189E+03   -.140E+00 0.140E+00 0.140E+00   0.774E-03 -.774E-03 -.774E-03
   -.196E+03 -.192E+03 -.192E+03   0.195E+03 0.192E+03 0.192E+03   0.245E+00 -.456E-01 -.456E-01   -.148E-02 0.148E-03 0.148E-03
   -.178E+03 0.178E+03 -.185E+03   0.178E+03 -.178E+03 0.184E+03   -.925E-01 0.925E-01 0.519E+00   -.166E-03 0.166E-03 0.110E-02
   0.192E+03 0.196E+03 -.192E+03   -.192E+03 -.195E+03 0.192E+03   0.456E-01 -.245E+00 -.456E-01   -.148E-03 0.148E-02 0.148E-03
   0.185E+03 0.178E+03 0.178E+03   -.184E+03 -.178E+03 -.178E+03   -.519E+00 0.925E-01 0.925E-01   -.110E-02 0.166E-03 0.166E-03
   -.220E+03 0.220E+03 0.220E+03   0.224E+03 -.224E+03 -.224E+03   -.343E+01 0.343E+01 0.343E+01   -.814E-03 0.814E-03 0.814E-03
   -.178E+03 -.178E+03 0.185E+03   0.178E+03 0.178E+03 -.184E+03   -.925E-01 -.925E-01 -.519E+00   -.166E-03 -.166E-03 -.110E-02
   -.192E+03 -.192E+03 -.196E+03   0.192E+03 0.192E+03 0.195E+03   -.456E-01 -.456E-01 0.245E+00   0.148E-03 0.148E-03 -.148E-02
   -.178E+03 0.185E+03 -.178E+03   0.178E+03 -.184E+03 0.178E+03   -.925E-01 -.519E+00 -.925E-01   -.166E-03 -.110E-02 -.166E-03
   -.192E+03 0.196E+03 0.192E+03   0.192E+03 -.195E+03 -.192E+03   -.456E-01 -.245E+00 0.456E-01   0.148E-03 0.148E-02 -.148E-03
   0.189E+03 0.189E+03 0.189E+03   -.189E+03 -.189E+03 -.189E+03   -.140E+00 -.140E+00 -.140E+00   0.774E-03 0.774E-03 0.774E-03
   0.220E+03 0.220E+03 -.220E+03   -.224E+03 -.224E+03 0.224E+03   0.343E+01 0.343E+01 -.343E+01   0.814E-03 0.814E-03 -.814E-03
   0.185E+03 -.178E+03 -.178E+03   -.184E+03 0.178E+03 0.178E+03   -.519E+00 -.925E-01 -.925E-01   -.110E-02 -.166E-03 -.166E-03
   0.196E+03 -.192E+03 0.192E+03   -.195E+03 0.192E+03 -.192E+03   -.245E+00 -.456E-01 0.456E-01   0.148E-02 0.148E-03 -.148E-03
   -.189E+03 -.189E+03 0.189E+03   0.189E+03 0.189E+03 -.189E+03   0.140E+00 0.140E+00 -.140E+00   -.774E-03 -.774E-03 0.774E-03
   -.192E+03 0.192E+03 0.196E+03   0.192E+03 -.192E+03 -.195E+03   -.456E-01 0.456E-01 -.245E+00   0.148E-03 -.148E-03 0.148E-02
   0.178E+03 0.178E+03 0.185E+03   -.178E+03 -.178E+03 -.184E+03   0.925E-01 0.925E-01 -.519E+00   0.166E-03 0.166E-03 -.110E-02
   0.220E+03 -.220E+03 0.220E+03   -.224E+03 0.224E+03 -.224E+03   0.343E+01 -.343E+01 0.343E+01   0.814E-03 -.814E-03 0.814E-03
   0.178E+03 -.185E+03 -.178E+03   -.178E+03 0.184E+03 0.178E+03   0.925E-01 0.519E+00 -.925E-01   0.166E-03 0.110E-02 -.166E-03
   0.196E+03 0.192E+03 -.192E+03   -.195E+03 -.192E+03 0.192E+03   -.245E+00 0.456E-01 -.456E-01   0.148E-02 -.148E-03 0.148E-03
   -.185E+03 0.178E+03 -.178E+03   0.184E+03 -.178E+03 0.178E+03   0.519E+00 0.925E-01 -.925E-01   0.110E-02 0.166E-03 -.166E-03
   -.192E+03 -.196E+03 -.192E+03   0.192E+03 0.195E+03 0.192E+03   -.456E-01 0.245E+00 -.456E-01   0.148E-03 -.148E-02 0.148E-03
   -.185E+03 -.178E+03 0.178E+03   0.184E+03 0.178E+03 -.178E+03   0.519E+00 -.925E-01 0.925E-01   0.110E-02 -.166E-03 0.166E-03
   0.178E+03 -.178E+03 -.185E+03   -.178E+03 0.178E+03 0.184E+03   0.925E-01 -.925E-01 0.519E+00   0.166E-03 -.166E-03 0.110E-02
   -.189E+03 0.189E+03 -.189E+03   0.189E+03 -.189E+03 0.189E+03   0.140E+00 -.140E+00 0.140E+00   -.774E-03 0.774E-03 -.774E-03
   0.178E+03 0.185E+03 0.178E+03   -.178E+03 -.184E+03 -.178E+03   0.925E-01 -.519E+00 0.925E-01   0.166E-03 -.110E-02 0.166E-03
   -.220E+03 -.220E+03 -.220E+03   0.224E+03 0.224E+03 0.224E+03   -.343E+01 -.343E+01 -.343E+01   -.814E-03 -.814E-03 -.814E-03
   -.196E+03 0.192E+03 0.192E+03   0.195E+03 -.192E+03 -.192E+03   0.245E+00 0.456E-01 0.456E-01   -.148E-02 -.148E-03 -.148E-03
   0.192E+03 0.192E+03 -.196E+03   -.192E+03 -.192E+03 0.195E+03   0.456E-01 0.456E-01 0.245E+00   -.148E-03 -.148E-03 -.148E-02
   0.192E+03 -.196E+03 0.192E+03   -.192E+03 0.195E+03 -.192E+03   0.456E-01 0.245E+00 0.456E-01   -.148E-03 -.148E-02 -.148E-03
 -----------------------------------------------------------------------------------------------
   -.177E-05 -.177E-05 -.141E-06   0.171E-12 0.227E-12 -.142E-12   0.203E-14 -.167E-15 -.151E-14   -.318E-11 -.425E-11 0.765E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000     -0.00000     -0.00000         0.000000      0.000000      0.000000
      2.39326      7.19462      7.19462        -0.035213     -0.035213     -0.035213
      4.80136     -0.00000      4.80136         0.000000      0.000000      0.000000
      4.80136      4.80136     -0.00000         0.000000      0.000000      0.000000
      7.20947      2.40811      7.19462         0.035213      0.035213     -0.035213
      7.20947      7.19462      2.40811         0.035213     -0.035213      0.035213
      2.39326      2.40811      2.40811        -0.035213      0.035213      0.035213
      1.21613      1.22188      6.01749         0.002151     -0.044117      0.002151
      8.38659      8.38085      6.01749        -0.002151      0.044117      0.002151
      3.59837      1.20299      8.39973         0.023416     -0.023416      0.023416
      6.00436      8.39973      8.39973        -0.023416      0.023416      0.023416
      1.21613      3.58523      8.38085         0.002151     -0.002151      0.044117
      8.38659      6.01749      8.38085        -0.002151      0.002151      0.044117
      3.57949      3.58523      6.01749         0.044117     -0.002151      0.002151
      6.02324      6.01749      6.01749        -0.044117      0.002151      0.002151
      3.59837      8.39973      1.20299         0.023416      0.023416     -0.023416
      3.57949      6.01749      3.58523         0.044117      0.002151     -0.002151
      1.21613      6.01749      1.22188         0.002151      0.002151     -0.044117
      1.21613      8.38085      3.58523         0.002151      0.044117     -0.002151
      8.38659      3.58523      1.22188        -0.002151     -0.002151     -0.044117
      8.38659      1.22188      3.58523        -0.002151     -0.044117     -0.002151
      6.00436      1.20299      1.20299        -0.023416     -0.023416     -0.023416
      6.02324      3.58523      3.58523        -0.044117     -0.002151     -0.002151
      1.06609      1.08371      3.73527        -0.020804      0.037683      0.020804
      6.13559      8.26850      6.13549        -0.028778      0.028778      0.023008
      3.72900      1.07236      1.07236        -0.024612      0.024612      0.024612
      8.26859      8.26850      8.26850        -0.023008      0.028778      0.028778
      1.06609      3.73527      1.08371        -0.020804      0.020804      0.037683
      6.13559      6.13549      8.26850        -0.028778      0.023008      0.028778
      3.71765      3.73527      3.73527        -0.037683      0.020804      0.020804
      8.25558      6.14851      6.14851        -0.051134      0.051134      0.051134
      1.06609      5.86746      8.51901        -0.020804     -0.020804     -0.037683
      3.46714      8.26850      3.46723         0.028778      0.028778     -0.023008
      1.06609      8.51901      5.86746        -0.020804     -0.037683     -0.020804
      3.46714      6.13549      1.33422         0.028778      0.023008     -0.028778
      3.72900      8.53036      8.53036        -0.024612     -0.024612     -0.024612
      1.34715      6.14851      3.45422         0.051134      0.051134     -0.051134
      3.71765      5.86746      5.86746        -0.037683     -0.020804     -0.020804
      1.33413      8.26850      1.33422         0.023008      0.028778     -0.028778
      5.87372      1.07236      8.53036         0.024612      0.024612     -0.024612
      3.46714      1.33422      6.13549         0.028778     -0.028778      0.023008
      8.53663      3.73527      8.51901         0.020804      0.020804     -0.037683
      1.34715      3.45422      6.14851         0.051134     -0.051134      0.051134
      8.53663      1.08371      5.86746         0.020804      0.037683     -0.020804
      1.33413      1.33422      8.26850         0.023008     -0.028778      0.028778
      5.88508      3.73527      5.86746         0.037683      0.020804     -0.020804
      3.46714      3.46723      8.26850         0.028778     -0.023008      0.028778
      5.88508      5.86746      3.73527         0.037683     -0.020804      0.020804
      8.53663      5.86746      1.08371         0.020804     -0.020804      0.037683
      5.87372      8.53036      1.07236         0.024612     -0.024612      0.024612
      8.53663      8.51901      3.73527         0.020804     -0.037683      0.020804
      8.25558      3.45422      3.45422        -0.051134     -0.051134     -0.051134
      8.26859      1.33422      1.33422        -0.023008     -0.028778     -0.028778
      6.13559      1.33422      3.46723        -0.028778     -0.028778     -0.023008
      6.13559      3.46723      1.33422        -0.028778     -0.023008     -0.028778
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000002     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -300.25666965 eV

  energy  without entropy=     -300.25666965  energy(sigma->0) =     -300.25666965
 
 d Force = 0.1353701E-01[ 0.951E-02, 0.176E-01]  d Energy = 0.1230526E-01 0.123E-02
 d Force =-0.6356507E+01[-0.642E+01,-0.630E+01]  d Ewald  =-0.6356733E+01 0.226E-03


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


    POTLOK:  cpu time    0.1017: real time    0.1022


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.012305  1 .order   -0.013537   -0.017564   -0.009510
  (g-gl).g = 0.167E-01      g.g   = 0.169E-01  gl.gl    = 0.231E+00
 g(Force)  = 0.169E-01   g(Stress)= 0.000E+00 ortho     = 0.139E-03
 gamma     =   0.07240
 trial     =   1.03983
 opt step  =   2.26770  (harmonic =   2.26770) maximal distance =0.01228896
 next E    =  -300.263516   (d E  =  -0.01915)


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


    WAVPRE:  cpu time    0.0200: real time    0.0222
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.9087: real time    0.9146
     LOOP+:  cpu time   99.0193: real time   99.6895


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


    POTLOK:  cpu time    0.0945: real time    0.1030
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    9.8844: real time    9.9492
 BZINTS: Fermi energy:  6.980488;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.524563
       DOS:  cpu time    0.0057: real time    0.0057
    CHARGE:  cpu time    0.5180: real time    0.5211
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time   10.5179: real time   10.5943

 eigenvalue-minimisations  :  6144
 total energy-change (2. order) : 0.8543317E-02  (-0.1120532E+00)
 number of electron     452.9999898 magnetization       0.0082746
 augmentation part      132.0115888 magnetization       0.0058854

 Broyden mixing:
  rms(total) = 0.61384E-01    rms(broyden)= 0.61326E-01
  rms(prec ) = 0.64590E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29647.14958716
  -Hartree energ DENC   =    -22785.08409321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.31642001
  PAW double counting   =     63267.49235038   -66111.23964998
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.58954414
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.24812204 eV

  energy without entropy =     -300.24812204  energy(sigma->0) =     -300.24812204


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




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


    POTLOK:  cpu time    0.0912: real time    0.0963
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    9.9067: real time    9.9847
 BZINTS: Fermi energy:  6.982437;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.524367
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5262: real time    0.5295
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   10.5441: real time   10.6306

 eigenvalue-minimisations  :  6144
 total energy-change (2. order) :-0.1303220E-01  (-0.1429570E-01)
 number of electron     452.9999898 magnetization       0.0079271
 augmentation part      131.9745491 magnetization       0.0056411

 Broyden mixing:
  rms(total) = 0.21847E-01    rms(broyden)= 0.21840E-01
  rms(prec ) = 0.25882E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8302
  0.8302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29647.14958716
  -Hartree energ DENC   =    -22785.60129378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.34419035
  PAW double counting   =     63292.62329112   -66136.55991346
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.92382336
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.26115423 eV

  energy without entropy =     -300.26115423  energy(sigma->0) =     -300.26115423


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




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


    POTLOK:  cpu time    0.0958: real time    0.0964
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.2567: real time   10.3241
 BZINTS: Fermi energy:  6.977675;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.525059
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5153: real time    0.5185
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   10.8876: real time   10.9588

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) :-0.8845004E-03  (-0.3591795E-03)
 number of electron     452.9999899 magnetization       0.0077869
 augmentation part      132.0430651 magnetization       0.0056052

 Broyden mixing:
  rms(total) = 0.22362E-01    rms(broyden)= 0.22356E-01
  rms(prec ) = 0.28746E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5993
  0.7137  0.4848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29647.14958716
  -Hartree energ DENC   =    -22783.98143782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.29498251
  PAW double counting   =     63293.09560326   -66136.70494518
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.82263641
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.26203874 eV

  energy without entropy =     -300.26203874  energy(sigma->0) =     -300.26203874


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




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


    POTLOK:  cpu time    0.0937: real time    0.0961
    SETDIJ:  cpu time    0.0127: real time    0.0128
     EDDAV:  cpu time   10.2052: real time   10.2711
 BZINTS: Fermi energy:  6.980782;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523068
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    0.5290: real time    0.5324
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   10.8479: real time   10.9198

 eigenvalue-minimisations  :  6336
 total energy-change (2. order) : 0.1962459E-02  (-0.1873016E-03)
 number of electron     452.9999898 magnetization       0.0075553
 augmentation part      131.9921450 magnetization       0.0054018

 Broyden mixing:
  rms(total) = 0.18978E-01    rms(broyden)= 0.18968E-01
  rms(prec ) = 0.25302E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6746
  0.9039  0.9039  0.2161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29647.14958716
  -Hartree energ DENC   =    -22785.33957052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.33364928
  PAW double counting   =     63294.93551226   -66138.78520647
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.26085572
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.26007628 eV

  energy without entropy =     -300.26007628  energy(sigma->0) =     -300.26007628


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




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


    POTLOK:  cpu time    0.0936: real time    0.0966
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.3835: real time   10.4547
 BZINTS: Fermi energy:  6.983747;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.525792
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5174: real time    0.5206
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   11.0147: real time   11.0924

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) :-0.2087480E-02  (-0.1332060E-03)
 number of electron     452.9999899 magnetization       0.0070919
 augmentation part      131.9730215 magnetization       0.0050200

 Broyden mixing:
  rms(total) = 0.17306E-01    rms(broyden)= 0.17297E-01
  rms(prec ) = 0.23232E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7446
  1.2415  1.2415  0.3278  0.1678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29647.14958716
  -Hartree energ DENC   =    -22785.86967961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.34776445
  PAW double counting   =     63296.15134434   -66140.08807276
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.65991508
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.26216376 eV

  energy without entropy =     -300.26216376  energy(sigma->0) =     -300.26216376


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




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


    POTLOK:  cpu time    0.0940: real time    0.0962
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.6093: real time   10.6765
 BZINTS: Fermi energy:  6.980719;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.524314
       DOS:  cpu time    0.0043: real time    0.0043
    CHARGE:  cpu time    0.5608: real time    0.5639
    MIXING:  cpu time    0.0031: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   11.2844: real time   11.3571

 eigenvalue-minimisations  :  6672
 total energy-change (2. order) : 0.1250982E-02  (-0.4975619E-04)
 number of electron     452.9999898 magnetization       0.0064346
 augmentation part      132.0017213 magnetization       0.0044811

 Broyden mixing:
  rms(total) = 0.51106E-02    rms(broyden)= 0.51039E-02
  rms(prec ) = 0.55387E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9480
  2.2451  1.0765  0.9301  0.3212  0.1670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29647.14958716
  -Hartree energ DENC   =    -22785.13504291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.32565423
  PAW double counting   =     63296.06670521   -66139.86055970
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.51406450
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.26091277 eV

  energy without entropy =     -300.26091277  energy(sigma->0) =     -300.26091277


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




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


    POTLOK:  cpu time    0.1046: real time    0.1088
    SETDIJ:  cpu time    0.0128: real time    0.0129
     EDDAV:  cpu time    9.6477: real time    9.7118
 BZINTS: Fermi energy:  6.980893;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.524498
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5183: real time    0.5215
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time   10.2906: real time   10.3624

 eigenvalue-minimisations  :  5952
 total energy-change (2. order) :-0.1490368E-03  (-0.1129049E-04)
 number of electron     452.9999898 magnetization       0.0061077
 augmentation part      132.0028413 magnetization       0.0043311

 Broyden mixing:
  rms(total) = 0.20242E-02    rms(broyden)= 0.20240E-02
  rms(prec ) = 0.22981E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9463
  2.4229  0.9304  0.9304  0.9053  0.3218  0.1670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29647.14958716
  -Hartree energ DENC   =    -22785.19131466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.32656358
  PAW double counting   =     63296.13973053   -66139.91985615
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.47258001
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.26106181 eV

  energy without entropy =     -300.26106181  energy(sigma->0) =     -300.26106181


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




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


    POTLOK:  cpu time    0.0941: real time    0.0972
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    6.7759: real time    6.8210
 BZINTS: Fermi energy:  6.981017;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.524455
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5148: real time    0.5180
    MIXING:  cpu time    0.0029: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    7.4055: real time    7.4569

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.4230779E-04  (-0.9339881E-06)
 number of electron     452.9999898 magnetization       0.0056018
 augmentation part      132.0003419 magnetization       0.0039171

 Broyden mixing:
  rms(total) = 0.14603E-02    rms(broyden)= 0.14602E-02
  rms(prec ) = 0.15933E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0613
  2.4952  1.3521  1.3521  0.8703  0.8703  0.3225  0.1670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29647.14958716
  -Hartree energ DENC   =    -22785.23352094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.32735602
  PAW double counting   =     63297.56900001   -66141.35679349
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.42345599
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.26101950 eV

  energy without entropy =     -300.26101950  energy(sigma->0) =     -300.26101950


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




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


    POTLOK:  cpu time    0.0927: real time    0.0960
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    6.6575: real time    6.7016
 BZINTS: Fermi energy:  6.980945;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.524466
       DOS:  cpu time    0.0043: real time    0.0044
    CHARGE:  cpu time    0.5191: real time    0.5223
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    7.2896: real time    7.3403

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.1133080E-04  (-0.4405072E-06)
 number of electron     452.9999898 magnetization       0.0052038
 augmentation part      132.0010159 magnetization       0.0036605

 Broyden mixing:
  rms(total) = 0.66299E-03    rms(broyden)= 0.66296E-03
  rms(prec ) = 0.71026E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1210
  2.5229  1.5938  1.5938  0.9567  0.9567  0.8548  0.3225  0.1670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29647.14958716
  -Hartree energ DENC   =    -22785.20755769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.32626233
  PAW double counting   =     63298.74879407   -66142.53030072
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.45462374
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.26103083 eV

  energy without entropy =     -300.26103083  energy(sigma->0) =     -300.26103083


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0911: real time    0.0963
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time    6.7110: real time    6.7528
 BZINTS: Fermi energy:  6.980926;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.524441
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5142: real time    0.5176
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    7.3372: real time    7.3878

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.1924504E-04  (-0.1859915E-06)
 number of electron     452.9999898 magnetization       0.0048050
 augmentation part      132.0010126 magnetization       0.0033746

 Broyden mixing:
  rms(total) = 0.27193E-03    rms(broyden)= 0.27183E-03
  rms(prec ) = 0.31085E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1366
  2.6105  1.6237  1.6237  0.1670  0.3225  1.1183  1.1183  0.9367  0.7092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29647.14958716
  -Hartree energ DENC   =    -22785.20340394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.32641978
  PAW double counting   =     63298.82483880   -66142.60861478
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.45664634
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.26101159 eV

  energy without entropy =     -300.26101159  energy(sigma->0) =     -300.26101159


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0928: real time    0.0969
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    6.0925: real time    6.1311
 BZINTS: Fermi energy:  6.980928;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.524453
       DOS:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    6.2023: real time    6.2451

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.9435738E-05  (-0.5397589E-07)
 number of electron     452.9999898 magnetization       0.0048050
 augmentation part      132.0010126 magnetization       0.0033746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29647.14958716
  -Hartree energ DENC   =    -22785.20307918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.32645338
  PAW double counting   =     63298.70674456   -66142.49021163
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.45732305
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.26102103 eV

  energy without entropy =     -300.26102103  energy(sigma->0) =     -300.26102103


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




 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 -74.5102       2 -74.3503       3 -74.5102       4 -74.5102       5 -74.3503
       6 -74.3503       7 -74.3503       8 -66.5698       9 -66.5698      10 -66.5725
      11 -66.5725      12 -66.5698      13 -66.5698      14 -66.5698      15 -66.5698
      16 -66.5725      17 -66.5698      18 -66.5698      19 -66.5698      20 -66.5698
      21 -66.5698      22 -66.5725      23 -66.5698      24 -85.4029      25 -85.6256
      26 -85.5288      27 -85.6256      28 -85.4029      29 -85.6256      30 -85.4029
      31 -85.0918      32 -85.4029      33 -85.6256      34 -85.4029      35 -85.6256
      36 -85.5288      37 -85.0918      38 -85.4029      39 -85.6256      40 -85.5288
      41 -85.6256      42 -85.4029      43 -85.0918      44 -85.4029      45 -85.6256
      46 -85.4029      47 -85.6256      48 -85.4029      49 -85.4029      50 -85.5288
      51 -85.4029      52 -85.0918      53 -85.6256      54 -85.6256      55 -85.6256
 
 
 
 E-fermi :   6.9809     XC(G=0): -10.6681     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6250      1.00000
      2     -51.6220      1.00000
      3     -51.6220      1.00000
      4     -51.6220      1.00000
      5     -51.6213      1.00000
      6     -51.6213      1.00000
      7     -51.6183      1.00000
      8     -51.6183      1.00000
      9     -51.6183      1.00000
     10     -51.6182      1.00000
     11     -51.6182      1.00000
     12     -51.6182      1.00000
     13     -51.6102      1.00000
     14     -51.6102      1.00000
     15     -51.6096      1.00000
     16     -51.6096      1.00000
     17     -51.6096      1.00000
     18     -51.6096      1.00000
     19     -51.6096      1.00000
     20     -51.6096      1.00000
     21     -51.6088      1.00000
     22     -51.6081      1.00000
     23     -51.6081      1.00000
     24     -51.6081      1.00000
     25     -51.5994      1.00000
     26     -51.5960      1.00000
     27     -51.5960      1.00000
     28     -51.5960      1.00000
     29     -51.5920      1.00000
     30     -51.5920      1.00000
     31     -51.5916      1.00000
     32     -51.5916      1.00000
     33     -51.5916      1.00000
     34     -51.5907      1.00000
     35     -51.5907      1.00000
     36     -51.5907      1.00000
     37     -51.5566      1.00000
     38     -51.5564      1.00000
     39     -51.5564      1.00000
     40     -51.5564      1.00000
     41     -51.5560      1.00000
     42     -51.5560      1.00000
     43     -51.5553      1.00000
     44     -51.5553      1.00000
     45     -51.5553      1.00000
     46     -51.5550      1.00000
     47     -51.5550      1.00000
     48     -51.5550      1.00000
     49      -8.7758      1.00000
     50      -7.9405      1.00000
     51      -7.9405      1.00000
     52      -7.9405      1.00000
     53      -7.8163      1.00000
     54      -7.8056      1.00000
     55      -7.8056      1.00000
     56      -7.1804      1.00000
     57      -6.9389      1.00000
     58      -6.9389      1.00000
     59      -6.8363      1.00000
     60      -6.8363      1.00000
     61      -6.8363      1.00000
     62      -6.7708      1.00000
     63      -6.7708      1.00000
     64      -6.7708      1.00000
     65      -6.7305      1.00000
     66      -6.7305      1.00000
     67      -6.7305      1.00000
     68      -6.4341      1.00000
     69      -6.4341      1.00000
     70      -6.4341      1.00000
     71      -6.3259      1.00000
     72      -6.3259      1.00000
     73      -6.3259      1.00000
     74      -6.1723      1.00000
     75      -6.1723      1.00000
     76      -6.1723      1.00000
     77      -6.0583      1.00000
     78      -5.8285      1.00000
     79      -5.8285      1.00000
     80      -5.8285      1.00000
     81      -1.5887      1.00000
     82      -0.7864      1.00000
     83      -0.2577      1.00000
     84      -0.2577      1.00000
     85      -0.2577      1.00000
     86      -0.0127      1.00000
     87      -0.0127      1.00000
     88       0.1797      1.00000
     89       0.1797      1.00000
     90       0.1797      1.00000
     91       0.3551      1.00000
     92       0.5183      1.00000
     93       0.5183      1.00000
     94       0.5486      1.00000
     95       0.5486      1.00000
     96       0.5486      1.00000
     97       0.9906      1.00000
     98       0.9906      1.00000
     99       1.0813      1.00000
    100       1.0813      1.00000
    101       1.0813      1.00000
    102       1.1434      1.00000
    103       1.1434      1.00000
    104       1.1434      1.00000
    105       1.4693      1.00000
    106       1.7681      1.00000
    107       1.7681      1.00000
    108       1.7681      1.00000
    109       1.8991      1.00000
    110       1.9135      1.00000
    111       1.9135      1.00000
    112       1.9390      1.00000
    113       1.9390      1.00000
    114       1.9390      1.00000
    115       1.9425      1.00000
    116       1.9425      1.00000
    117       1.9425      1.00000
    118       1.9898      1.00000
    119       1.9898      1.00000
    120       2.0296      1.00000
    121       2.0681      1.00000
    122       2.0681      1.00000
    123       2.0681      1.00000
    124       2.1037      1.00000
    125       2.1037      1.00000
    126       2.1037      1.00000
    127       2.2757      1.00000
    128       2.2757      1.00000
    129       2.2757      1.00000
    130       2.3559      1.00000
    131       2.3559      1.00000
    132       2.5069      1.00000
    133       2.5069      1.00000
    134       2.5069      1.00000
    135       2.5232      1.00000
    136       2.5232      1.00000
    137       2.8906      1.00000
    138       2.9269      1.00000
    139       2.9269      1.00000
    140       2.9269      1.00000
    141       2.9472      1.00000
    142       2.9472      1.00000
    143       2.9472      1.00000
    144       3.0214      1.00000
    145       3.0214      1.00000
    146       3.0214      1.00000
    147       3.0366      1.00000
    148       3.0366      1.00000
    149       3.0366      1.00000
    150       3.0525      1.00000
    151       3.0525      1.00000
    152       3.2332      1.00000
    153       3.2332      1.00000
    154       3.2332      1.00000
    155       3.5437      1.00000
    156       3.5437      1.00000
    157       3.5437      1.00000
    158       3.6335      1.00000
    159       3.9365      1.00000
    160       3.9365      1.00000
    161       3.9365      1.00000
    162       4.0748      1.00000
    163       4.0748      1.00000
    164       4.0748      1.00000
    165       4.2247      1.00000
    166       4.2247      1.00000
    167       4.2247      1.00000
    168       4.4441      1.00000
    169       4.4441      1.00000
    170       4.4441      1.00000
    171       4.7339      1.00000
    172       4.7339      1.00000
    173       4.7339      1.00000
    174       4.7844      1.00000
    175       4.7844      1.00000
    176       4.7874      1.00000
    177       5.1116      1.00000
    178       5.1116      1.00000
    179       5.1501      1.00000
    180       5.1501      1.00000
    181       5.1501      1.00000
    182       5.3380      1.00000
    183       5.3380      1.00000
    184       5.3380      1.00000
    185       5.3887      1.00000
    186       5.6083      1.00000
    187       5.6083      1.00000
    188       5.6083      1.00000
    189       5.6276      1.00000
    190       5.6276      1.00000
    191       5.6276      1.00000
    192       5.6317      1.00000
    193       5.6317      1.00000
    194       5.6317      1.00000
    195       5.6611      1.00000
    196       5.6611      1.00000
    197       5.6611      1.00000
    198       5.6654      1.00000
    199       5.6654      1.00000
    200       5.6654      1.00000
    201       5.6932      1.00000
    202       5.6932      1.00000
    203       5.6970      1.00000
    204       5.7505      1.00000
    205       5.7505      1.00000
    206       5.7505      1.00000
    207       5.7730      1.00000
    208       5.7730      1.00000
    209       5.7730      1.00000
    210       5.8712      1.00000
    211       5.8712      1.00000
    212       5.8712      1.00000
    213       6.0137      1.00000
    214       6.0137      1.00000
    215       6.0292      1.00000
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    225       6.5481      1.16111
    226       6.5481      1.22671
    227       6.5481      1.22671
    228       6.6080      1.18456
    229       6.6080      0.87646
    230       6.6080      0.86045
    231       6.7120      0.52613
    232       6.7120      0.41117
    233       6.9290      0.02186
    234       6.9290      0.01678
    235       6.9290      0.01593
    236       7.0002      0.00000
    237       7.9881      0.00000
    238       7.9881      0.00000
    239       7.9881      0.00000
    240       7.9898      0.00000
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    248       8.1556      0.00000
    249       8.2301      0.00000
    250       8.2301      0.00000
    251       8.2301      0.00000
    252       8.4384      0.00000
    253       8.4384      0.00000
    254       8.4643      0.00000
    255       8.4643      0.00000
    256       8.4643      0.00000
    257       8.9193      0.00000
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    259       9.0855      0.00000
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    261       9.7690      0.00000
    262      10.8821      0.00000
    263      10.8821      0.00000
    264      10.9519      0.00000
    265      10.9519      0.00000
    266      10.9519      0.00000
    267      11.2820      0.00000
    268      11.2820      0.00000
    269      11.2908      0.00000
    270      11.2908      0.00000
    271      11.2908      0.00000
    272      11.3343      0.00000
    273      11.6763      0.00000
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    275      11.6763      0.00000
    276      11.9907      0.00000
    277      11.9907      0.00000
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    279      12.3784      0.00000
    280      12.4539      0.00000
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    294      13.0491      0.00000
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    300      13.3663      0.00000
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    315      14.8345      0.00000
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    319      15.0006      0.00000
    320      15.0006      0.00000
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    322      15.3405      0.00000
    323      15.3405      0.00000
    324      15.3510      0.00000
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    326      15.3643      0.00000
    327      15.3643      0.00000
    328      15.3922      0.00000
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    330      15.4562      0.00000
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    332      15.5679      0.00000
    333      15.5679      0.00000
    334      15.6124      0.00000
    335      15.6124      0.00000
    336      15.6124      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6244      1.00000
      2     -51.6236      1.00000
      3     -51.6220      1.00000
      4     -51.6220      1.00000
      5     -51.6212      1.00000
      6     -51.6199      1.00000
      7     -51.6187      1.00000
      8     -51.6184      1.00000
      9     -51.6184      1.00000
     10     -51.6182      1.00000
     11     -51.6181      1.00000
     12     -51.6181      1.00000
     13     -51.6101      1.00000
     14     -51.6101      1.00000
     15     -51.6098      1.00000
     16     -51.6098      1.00000
     17     -51.6097      1.00000
     18     -51.6097      1.00000
     19     -51.6094      1.00000
     20     -51.6094      1.00000
     21     -51.6085      1.00000
     22     -51.6082      1.00000
     23     -51.6081      1.00000
     24     -51.6081      1.00000
     25     -51.5994      1.00000
     26     -51.5960      1.00000
     27     -51.5960      1.00000
     28     -51.5960      1.00000
     29     -51.5920      1.00000
     30     -51.5920      1.00000
     31     -51.5916      1.00000
     32     -51.5916      1.00000
     33     -51.5916      1.00000
     34     -51.5907      1.00000
     35     -51.5907      1.00000
     36     -51.5907      1.00000
     37     -51.5567      1.00000
     38     -51.5564      1.00000
     39     -51.5564      1.00000
     40     -51.5563      1.00000
     41     -51.5561      1.00000
     42     -51.5560      1.00000
     43     -51.5553      1.00000
     44     -51.5553      1.00000
     45     -51.5553      1.00000
     46     -51.5550      1.00000
     47     -51.5550      1.00000
     48     -51.5550      1.00000
     49      -8.5699      1.00000
     50      -8.4766      1.00000
     51      -7.9138      1.00000
     52      -7.9138      1.00000
     53      -7.7922      1.00000
     54      -7.7566      1.00000
     55      -7.3132      1.00000
     56      -7.3013      1.00000
     57      -7.1873      1.00000
     58      -7.0687      1.00000
     59      -7.0687      1.00000
     60      -6.9816      1.00000
     61      -6.7196      1.00000
     62      -6.7196      1.00000
     63      -6.7047      1.00000
     64      -6.6575      1.00000
     65      -6.5833      1.00000
     66      -6.5833      1.00000
     67      -6.5812      1.00000
     68      -6.4694      1.00000
     69      -6.4498      1.00000
     70      -6.3419      1.00000
     71      -6.3419      1.00000
     72      -6.3139      1.00000
     73      -6.3139      1.00000
     74      -6.2674      1.00000
     75      -6.2463      1.00000
     76      -6.2463      1.00000
     77      -5.9472      1.00000
     78      -5.9117      1.00000
     79      -5.8485      1.00000
     80      -5.8485      1.00000
     81      -1.0915      1.00000
     82      -0.9464      1.00000
     83      -0.5479      1.00000
     84      -0.4063      1.00000
     85      -0.0075      1.00000
     86       0.1328      1.00000
     87       0.1328      1.00000
     88       0.1628      1.00000
     89       0.1877      1.00000
     90       0.1877      1.00000
     91       0.2702      1.00000
     92       0.2702      1.00000
     93       0.3274      1.00000
     94       0.3933      1.00000
     95       0.4203      1.00000
     96       0.5536      1.00000
     97       0.5536      1.00000
     98       0.9457      1.00000
     99       1.0994      1.00000
    100       1.1627      1.00000
    101       1.2609      1.00000
    102       1.2824      1.00000
    103       1.3583      1.00000
    104       1.3583      1.00000
    105       1.3749      1.00000
    106       1.4986      1.00000
    107       1.5008      1.00000
    108       1.5008      1.00000
    109       1.5295      1.00000
    110       1.5594      1.00000
    111       1.7933      1.00000
    112       1.7933      1.00000
    113       1.8040      1.00000
    114       1.8090      1.00000
    115       1.8347      1.00000
    116       1.8726      1.00000
    117       1.9049      1.00000
    118       1.9049      1.00000
    119       1.9168      1.00000
    120       2.1294      1.00000
    121       2.3174      1.00000
    122       2.3196      1.00000
    123       2.3412      1.00000
    124       2.3412      1.00000
    125       2.3579      1.00000
    126       2.3707      1.00000
    127       2.4309      1.00000
    128       2.4309      1.00000
    129       2.5904      1.00000
    130       2.5989      1.00000
    131       2.5989      1.00000
    132       2.6269      1.00000
    133       2.6282      1.00000
    134       2.6282      1.00000
    135       2.6530      1.00000
    136       2.6653      1.00000
    137       2.6653      1.00000
    138       2.6840      1.00000
    139       2.8183      1.00000
    140       2.8466      1.00000
    141       2.9504      1.00000
    142       2.9715      1.00000
    143       2.9816      1.00000
    144       2.9816      1.00000
    145       3.0760      1.00000
    146       3.0760      1.00000
    147       3.1209      1.00000
    148       3.1209      1.00000
    149       3.1418      1.00000
    150       3.1851      1.00000
    151       3.2508      1.00000
    152       3.2508      1.00000
    153       3.4453      1.00000
    154       3.4496      1.00000
    155       3.4496      1.00000
    156       3.4556      1.00000
    157       3.5930      1.00000
    158       3.7335      1.00000
    159       3.8853      1.00000
    160       3.8926      1.00000
    161       3.8926      1.00000
    162       4.0142      1.00000
    163       4.0142      1.00000
    164       4.0399      1.00000
    165       4.1390      1.00000
    166       4.1423      1.00000
    167       4.1576      1.00000
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    169       4.2750      1.00000
    170       4.2750      1.00000
    171       4.2791      1.00000
    172       4.3493      1.00000
    173       4.7678      1.00000
    174       4.7678      1.00000
    175       4.9130      1.00000
    176       4.9130      1.00000
    177       5.0876      1.00000
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    179       5.2770      1.00000
    180       5.3373      1.00000
    181       5.3470      1.00000
    182       5.3594      1.00000
    183       5.3909      1.00000
    184       5.4124      1.00000
    185       5.4260      1.00000
    186       5.4511      1.00000
    187       5.4511      1.00000
    188       5.5220      1.00000
    189       5.5324      1.00000
    190       5.5324      1.00000
    191       5.5996      1.00000
    192       5.5996      1.00000
    193       5.6061      1.00000
    194       5.6145      1.00000
    195       5.6333      1.00000
    196       5.6333      1.00000
    197       5.6539      1.00000
    198       5.6539      1.00000
    199       5.6571      1.00000
    200       5.6819      1.00000
    201       5.6819      1.00000
    202       5.6820      1.00000
    203       5.6824      1.00000
    204       5.6897      1.00000
    205       5.7395      1.00000
    206       5.7492      1.00000
    207       5.7492      1.00000
    208       5.7654      1.00000
    209       5.7982      1.00000
    210       5.7982      1.00000
    211       5.8696      1.00000
    212       5.9300      1.00000
    213       5.9839      1.00000
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    215       5.9909      1.00000
    216       6.1131      1.00000
    217       6.1240      1.00000
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    219       6.1691      1.00000
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    221       6.2621      1.00000
    222       6.2674      1.00000
    223       6.3923      1.00000
    224       6.3923      1.00000
    225       6.7210      1.06791
    226       6.8023      0.90341
    227       6.8023      0.90341
    228       6.9184      0.49395
    229       7.1516      0.04545
    230       7.1612      0.04044
    231       7.1612      0.02573
    232       7.2382      0.00748
    233       7.2621     -0.00053
    234       7.3244     -0.00081
    235       7.3368     -0.00085
    236       7.3368      0.00000
    237       7.4860      0.00000
    238       7.5264      0.00000
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    240       7.5868      0.00000
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    260      10.0968      0.00000
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    263      10.4027      0.00000
    264      10.4027      0.00000
    265      10.4281      0.00000
    266      10.6247      0.00000
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    268      11.2749      0.00000
    269      11.2749      0.00000
    270      11.3046      0.00000
    271      11.5136      0.00000
    272      11.5999      0.00000
    273      11.6027      0.00000
    274      11.6027      0.00000
    275      11.8377      0.00000
    276      11.8551      0.00000
    277      11.9417      0.00000
    278      12.1311      0.00000
    279      12.1311      0.00000
    280      12.4668      0.00000
    281      12.4668      0.00000
    282      12.6849      0.00000
    283      12.7106      0.00000
    284      12.7106      0.00000
    285      12.7921      0.00000
    286      12.7934      0.00000
    287      12.8335      0.00000
    288      12.8335      0.00000
    289      12.9289      0.00000
    290      12.9289      0.00000
    291      12.9922      0.00000
    292      13.0247      0.00000
    293      13.1101      0.00000
    294      13.1101      0.00000
    295      13.1578      0.00000
    296      13.2143      0.00000
    297      13.2143      0.00000
    298      13.2758      0.00000
    299      13.2837      0.00000
    300      13.3055      0.00000
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    302      13.4482      0.00000
    303      13.6080      0.00000
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    305      13.6330      0.00000
    306      13.7829      0.00000
    307      13.7829      0.00000
    308      13.8990      0.00000
    309      13.9166      0.00000
    310      13.9292      0.00000
    311      13.9792      0.00000
    312      14.0697      0.00000
    313      14.2243      0.00000
    314      14.2243      0.00000
    315      14.3001      0.00000
    316      14.3046      0.00000
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    318      14.4935      0.00000
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    320      14.6956      0.00000
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    322      14.9518      0.00000
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    326      15.1715      0.00000
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    329      15.2918      0.00000
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    333      15.4358      0.00000
    334      15.4693      0.00000
    335      15.5035      0.00000
    336      15.5046      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6236      1.00000
      2     -51.6236      1.00000
      3     -51.6235      1.00000
      4     -51.6220      1.00000
      5     -51.6197      1.00000
      6     -51.6197      1.00000
      7     -51.6195      1.00000
      8     -51.6185      1.00000
      9     -51.6184      1.00000
     10     -51.6184      1.00000
     11     -51.6180      1.00000
     12     -51.6180      1.00000
     13     -51.6101      1.00000
     14     -51.6101      1.00000
     15     -51.6099      1.00000
     16     -51.6099      1.00000
     17     -51.6098      1.00000
     18     -51.6098      1.00000
     19     -51.6092      1.00000
     20     -51.6091      1.00000
     21     -51.6085      1.00000
     22     -51.6085      1.00000
     23     -51.6081      1.00000
     24     -51.6079      1.00000
     25     -51.5994      1.00000
     26     -51.5960      1.00000
     27     -51.5960      1.00000
     28     -51.5960      1.00000
     29     -51.5920      1.00000
     30     -51.5919      1.00000
     31     -51.5916      1.00000
     32     -51.5916      1.00000
     33     -51.5916      1.00000
     34     -51.5907      1.00000
     35     -51.5907      1.00000
     36     -51.5907      1.00000
     37     -51.5567      1.00000
     38     -51.5564      1.00000
     39     -51.5563      1.00000
     40     -51.5563      1.00000
     41     -51.5561      1.00000
     42     -51.5560      1.00000
     43     -51.5553      1.00000
     44     -51.5553      1.00000
     45     -51.5553      1.00000
     46     -51.5550      1.00000
     47     -51.5550      1.00000
     48     -51.5550      1.00000
     49      -8.3831      1.00000
     50      -8.3085      1.00000
     51      -8.3085      1.00000
     52      -8.2343      1.00000
     53      -7.5146      1.00000
     54      -7.5146      1.00000
     55      -7.5024      1.00000
     56      -7.4865      1.00000
     57      -7.0936      1.00000
     58      -7.0936      1.00000
     59      -7.0821      1.00000
     60      -6.8755      1.00000
     61      -6.6228      1.00000
     62      -6.6228      1.00000
     63      -6.6210      1.00000
     64      -6.6129      1.00000
     65      -6.6032      1.00000
     66      -6.5916      1.00000
     67      -6.5370      1.00000
     68      -6.5370      1.00000
     69      -6.4280      1.00000
     70      -6.4280      1.00000
     71      -6.3587      1.00000
     72      -6.3488      1.00000
     73      -6.3303      1.00000
     74      -6.3078      1.00000
     75      -6.2444      1.00000
     76      -6.2444      1.00000
     77      -5.9375      1.00000
     78      -5.9084      1.00000
     79      -5.9084      1.00000
     80      -5.8432      1.00000
     81      -0.7380      1.00000
     82      -0.7380      1.00000
     83      -0.7302      1.00000
     84      -0.5312      1.00000
     85      -0.2983      1.00000
     86      -0.2758      1.00000
     87      -0.2758      1.00000
     88       0.2896      1.00000
     89       0.3180      1.00000
     90       0.3238      1.00000
     91       0.3238      1.00000
     92       0.4168      1.00000
     93       0.6277      1.00000
     94       0.6797      1.00000
     95       0.7291      1.00000
     96       0.7291      1.00000
     97       0.8546      1.00000
     98       0.9415      1.00000
     99       0.9415      1.00000
    100       0.9661      1.00000
    101       1.1356      1.00000
    102       1.1512      1.00000
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    104       1.1585      1.00000
    105       1.2018      1.00000
    106       1.2018      1.00000
    107       1.3103      1.00000
    108       1.3202      1.00000
    109       1.3202      1.00000
    110       1.3238      1.00000
    111       1.4372      1.00000
    112       1.6111      1.00000
    113       1.9615      1.00000
    114       1.9617      1.00000
    115       1.9617      1.00000
    116       1.9874      1.00000
    117       2.0158      1.00000
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    120       2.1585      1.00000
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    125       2.5304      1.00000
    126       2.5488      1.00000
    127       2.5809      1.00000
    128       2.5809      1.00000
    129       2.6090      1.00000
    130       2.6910      1.00000
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    132       2.6997      1.00000
    133       2.7353      1.00000
    134       2.7353      1.00000
    135       2.7359      1.00000
    136       2.7378      1.00000
    137       2.7497      1.00000
    138       2.7637      1.00000
    139       2.7841      1.00000
    140       2.7872      1.00000
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    142       2.8634      1.00000
    143       2.8987      1.00000
    144       2.8987      1.00000
    145       2.9455      1.00000
    146       2.9455      1.00000
    147       3.0430      1.00000
    148       3.0564      1.00000
    149       3.1023      1.00000
    150       3.1254      1.00000
    151       3.2133      1.00000
    152       3.2133      1.00000
    153       3.3082      1.00000
    154       3.4426      1.00000
    155       3.4426      1.00000
    156       3.6644      1.00000
    157       3.7425      1.00000
    158       3.7425      1.00000
    159       3.8915      1.00000
    160       3.9066      1.00000
    161       3.9415      1.00000
    162       4.0331      1.00000
    163       4.0331      1.00000
    164       4.0869      1.00000
    165       4.1533      1.00000
    166       4.1773      1.00000
    167       4.1773      1.00000
    168       4.2350      1.00000
    169       4.2780      1.00000
    170       4.3136      1.00000
    171       4.3668      1.00000
    172       4.3668      1.00000
    173       4.8704      1.00000
    174       4.8863      1.00000
    175       4.9046      1.00000
    176       4.9046      1.00000
    177       5.2085      1.00000
    178       5.2197      1.00000
    179       5.2469      1.00000
    180       5.2469      1.00000
    181       5.2620      1.00000
    182       5.3192      1.00000
    183       5.3192      1.00000
    184       5.4091      1.00000
    185       5.4117      1.00000
    186       5.4671      1.00000
    187       5.4837      1.00000
    188       5.4837      1.00000
    189       5.5805      1.00000
    190       5.5888      1.00000
    191       5.5915      1.00000
    192       5.5915      1.00000
    193       5.6004      1.00000
    194       5.6186      1.00000
    195       5.6186      1.00000
    196       5.6406      1.00000
    197       5.6574      1.00000
    198       5.6641      1.00000
    199       5.6651      1.00000
    200       5.6651      1.00000
    201       5.6788      1.00000
    202       5.6831      1.00000
    203       5.6831      1.00000
    204       5.7011      1.00000
    205       5.7045      1.00000
    206       5.7190      1.00000
    207       5.7190      1.00000
    208       5.7200      1.00000
    209       5.7526      1.00000
    210       5.8873      1.00000
    211       5.9124      1.00000
    212       5.9124      1.00000
    213       5.9308      1.00000
    214       5.9516      1.00000
    215       5.9516      1.00000
    216       5.9649      1.00000
    217       6.0201      1.00000
    218       6.0201      1.00000
    219       6.0284      1.00000
    220       6.0527      1.00000
    221       6.2178      1.00000
    222       6.2178      1.00000
    223       6.2341      1.00000
    224       6.4148      1.00000
    225       7.1145      0.33773
    226       7.1739      0.11929
    227       7.1739      0.11929
    228       7.2233     -0.03647
    229       7.2310      0.00244
    230       7.2310      0.00340
    231       7.3763     -0.02932
    232       7.3932     -0.01783
    233       7.4371     -0.00297
    234       7.4732     -0.00212
    235       7.4732     -0.00191
    236       7.4981      0.00000
    237       7.5908      0.00000
    238       7.5944      0.00000
    239       7.6019      0.00000
    240       7.6019      0.00000
    241       7.6821      0.00000
    242       7.6886      0.00000
    243       7.7009      0.00000
    244       7.7009      0.00000
    245       7.7201      0.00000
    246       7.7303      0.00000
    247       7.7303      0.00000
    248       7.7384      0.00000
    249       7.8096      0.00000
    250       7.8874      0.00000
    251       7.8874      0.00000
    252       8.0327      0.00000
    253       8.0639      0.00000
    254       8.0716      0.00000
    255       8.2799      0.00000
    256       8.2799      0.00000
    257      10.0139      0.00000
    258      10.0139      0.00000
    259      10.1180      0.00000
    260      10.1365      0.00000
    261      10.2760      0.00000
    262      10.2760      0.00000
    263      10.4286      0.00000
    264      10.4517      0.00000
    265      10.5986      0.00000
    266      10.6693      0.00000
    267      10.7326      0.00000
    268      10.7326      0.00000
    269      10.8876      0.00000
    270      10.9865      0.00000
    271      11.0985      0.00000
    272      11.0985      0.00000
    273      11.2765      0.00000
    274      11.2765      0.00000
    275      11.5116      0.00000
    276      11.8633      0.00000
    277      11.9012      0.00000
    278      12.1254      0.00000
    279      12.1254      0.00000
    280      12.3079      0.00000
    281      12.3079      0.00000
    282      12.3356      0.00000
    283      12.5520      0.00000
    284      12.6190      0.00000
    285      12.8125      0.00000
    286      12.8449      0.00000
    287      12.8449      0.00000
    288      12.8885      0.00000
    289      12.8885      0.00000
    290      12.8907      0.00000
    291      12.9608      0.00000
    292      13.0382      0.00000
    293      13.1494      0.00000
    294      13.2064      0.00000
    295      13.2833      0.00000
    296      13.3417      0.00000
    297      13.3417      0.00000
    298      13.3931      0.00000
    299      13.3931      0.00000
    300      13.3945      0.00000
    301      13.4536      0.00000
    302      13.4536      0.00000
    303      13.4815      0.00000
    304      13.5423      0.00000
    305      13.6919      0.00000
    306      13.6919      0.00000
    307      13.7901      0.00000
    308      13.8075      0.00000
    309      13.8249      0.00000
    310      13.8249      0.00000
    311      13.9632      0.00000
    312      14.0976      0.00000
    313      14.3386      0.00000
    314      14.3386      0.00000
    315      14.3720      0.00000
    316      14.5909      0.00000
    317      14.5909      0.00000
    318      14.6963      0.00000
    319      14.9195      0.00000
    320      14.9311      0.00000
    321      15.0324      0.00000
    322      15.0324      0.00000
    323      15.1236      0.00000
    324      15.1390      0.00000
    325      15.1390      0.00000
    326      15.2001      0.00000
    327      15.2790      0.00000
    328      15.2790      0.00000
    329      15.3914      0.00000
    330      15.4251      0.00000
    331      15.5341      0.00000
    332      15.5358      0.00000
    333      15.5932      0.00000
    334      15.5932      0.00000
    335      15.6879      0.00000
    336      15.7977      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6237      1.00000
      2     -51.6237      1.00000
      3     -51.6237      1.00000
      4     -51.6218      1.00000
      5     -51.6196      1.00000
      6     -51.6196      1.00000
      7     -51.6196      1.00000
      8     -51.6185      1.00000
      9     -51.6185      1.00000
     10     -51.6185      1.00000
     11     -51.6180      1.00000
     12     -51.6180      1.00000
     13     -51.6099      1.00000
     14     -51.6099      1.00000
     15     -51.6099      1.00000
     16     -51.6099      1.00000
     17     -51.6099      1.00000
     18     -51.6099      1.00000
     19     -51.6091      1.00000
     20     -51.6091      1.00000
     21     -51.6085      1.00000
     22     -51.6085      1.00000
     23     -51.6085      1.00000
     24     -51.6077      1.00000
     25     -51.5994      1.00000
     26     -51.5960      1.00000
     27     -51.5960      1.00000
     28     -51.5960      1.00000
     29     -51.5920      1.00000
     30     -51.5920      1.00000
     31     -51.5916      1.00000
     32     -51.5916      1.00000
     33     -51.5916      1.00000
     34     -51.5907      1.00000
     35     -51.5907      1.00000
     36     -51.5907      1.00000
     37     -51.5568      1.00000
     38     -51.5563      1.00000
     39     -51.5563      1.00000
     40     -51.5563      1.00000
     41     -51.5561      1.00000
     42     -51.5561      1.00000
     43     -51.5553      1.00000
     44     -51.5553      1.00000
     45     -51.5553      1.00000
     46     -51.5550      1.00000
     47     -51.5550      1.00000
     48     -51.5550      1.00000
     49      -8.2939      1.00000
     50      -8.2344      1.00000
     51      -8.2344      1.00000
     52      -8.2344      1.00000
     53      -7.7647      1.00000
     54      -7.7647      1.00000
     55      -7.7647      1.00000
     56      -7.5607      1.00000
     57      -6.8102      1.00000
     58      -6.8102      1.00000
     59      -6.8102      1.00000
     60      -6.7404      1.00000
     61      -6.6118      1.00000
     62      -6.6118      1.00000
     63      -6.6005      1.00000
     64      -6.6005      1.00000
     65      -6.6005      1.00000
     66      -6.5508      1.00000
     67      -6.5508      1.00000
     68      -6.5508      1.00000
     69      -6.4284      1.00000
     70      -6.4284      1.00000
     71      -6.4284      1.00000
     72      -6.3733      1.00000
     73      -6.3733      1.00000
     74      -6.3419      1.00000
     75      -6.3419      1.00000
     76      -6.3419      1.00000
     77      -5.9267      1.00000
     78      -5.9267      1.00000
     79      -5.9267      1.00000
     80      -5.8961      1.00000
     81      -0.6456      1.00000
     82      -0.6456      1.00000
     83      -0.6456      1.00000
     84      -0.5581      1.00000
     85      -0.3813      1.00000
     86      -0.3813      1.00000
     87      -0.3813      1.00000
     88       0.3970      1.00000
     89       0.4720      1.00000
     90       0.4720      1.00000
     91       0.4720      1.00000
     92       0.4794      1.00000
     93       0.4794      1.00000
     94       0.4794      1.00000
     95       0.5568      1.00000
     96       0.5568      1.00000
     97       0.9320      1.00000
     98       0.9320      1.00000
     99       0.9852      1.00000
    100       0.9852      1.00000
    101       0.9852      1.00000
    102       1.0595      1.00000
    103       1.0595      1.00000
    104       1.0595      1.00000
    105       1.2176      1.00000
    106       1.2176      1.00000
    107       1.2176      1.00000
    108       1.3581      1.00000
    109       1.7253      1.00000
    110       1.7253      1.00000
    111       1.7253      1.00000
    112       1.8355      1.00000
    113       1.9022      1.00000
    114       1.9022      1.00000
    115       1.9022      1.00000
    116       1.9709      1.00000
    117       1.9709      1.00000
    118       2.0111      1.00000
    119       2.0111      1.00000
    120       2.0111      1.00000
    121       2.3401      1.00000
    122       2.3401      1.00000
    123       2.3401      1.00000
    124       2.4560      1.00000
    125       2.4560      1.00000
    126       2.4560      1.00000
    127       2.5574      1.00000
    128       2.5574      1.00000
    129       2.5711      1.00000
    130       2.5861      1.00000
    131       2.5861      1.00000
    132       2.5861      1.00000
    133       2.5926      1.00000
    134       2.5926      1.00000
    135       2.5926      1.00000
    136       2.6332      1.00000
    137       2.6332      1.00000
    138       2.6359      1.00000
    139       2.6359      1.00000
    140       2.6359      1.00000
    141       2.8092      1.00000
    142       2.8873      1.00000
    143       2.8873      1.00000
    144       2.8873      1.00000
    145       2.9560      1.00000
    146       2.9560      1.00000
    147       2.9560      1.00000
    148       3.0536      1.00000
    149       3.0536      1.00000
    150       3.0627      1.00000
    151       3.0627      1.00000
    152       3.0627      1.00000
    153       3.4193      1.00000
    154       3.4193      1.00000
    155       3.4193      1.00000
    156       3.5524      1.00000
    157       3.7875      1.00000
    158       3.7875      1.00000
    159       3.8023      1.00000
    160       3.8023      1.00000
    161       3.8023      1.00000
    162       4.0752      1.00000
    163       4.0752      1.00000
    164       4.0752      1.00000
    165       4.4836      1.00000
    166       4.5971      1.00000
    167       4.5971      1.00000
    168       4.5971      1.00000
    169       4.8345      1.00000
    170       4.8345      1.00000
    171       4.8345      1.00000
    172       4.9279      1.00000
    173       4.9279      1.00000
    174       4.9771      1.00000
    175       4.9771      1.00000
    176       4.9771      1.00000
    177       5.1628      1.00000
    178       5.1628      1.00000
    179       5.2104      1.00000
    180       5.2104      1.00000
    181       5.2104      1.00000
    182       5.2167      1.00000
    183       5.2167      1.00000
    184       5.2167      1.00000
    185       5.3403      1.00000
    186       5.3403      1.00000
    187       5.3403      1.00000
    188       5.3622      1.00000
    189       5.5352      1.00000
    190       5.5352      1.00000
    191       5.5352      1.00000
    192       5.5883      1.00000
    193       5.5883      1.00000
    194       5.5883      1.00000
    195       5.6027      1.00000
    196       5.6393      1.00000
    197       5.6393      1.00000
    198       5.6393      1.00000
    199       5.6414      1.00000
    200       5.6414      1.00000
    201       5.6545      1.00000
    202       5.6545      1.00000
    203       5.6545      1.00000
    204       5.6577      1.00000
    205       5.7597      1.00000
    206       5.7597      1.00000
    207       5.7755      1.00000
    208       5.7755      1.00000
    209       5.7755      1.00000
    210       5.9074      1.00000
    211       5.9074      1.00000
    212       5.9074      1.00000
    213       5.9339      1.00000
    214       5.9339      1.00000
    215       5.9339      1.00000
    216       5.9517      1.00000
    217       5.9517      1.00000
    218       5.9517      1.00000
    219       6.0587      1.00000
    220       6.0587      1.00000
    221       6.0587      1.00000
    222       6.0594      1.00000
    223       6.0594      1.00000
    224       6.1014      1.00000
    225       7.0908      0.30186
    226       7.0908      0.22724
    227       7.0908      0.22724
    228       7.3238     -0.07832
    229       7.3238     -0.02866
    230       7.3238     -0.02735
    231       7.3710     -0.02745
    232       7.4594     -0.02884
    233       7.4594     -0.00330
    234       7.4594     -0.00225
    235       7.4828     -0.00228
    236       7.4828      0.00000
    237       7.5550      0.00000
    238       7.5550      0.00000
    239       7.5677      0.00000
    240       7.5677      0.00000
    241       7.5677      0.00000
    242       7.7655      0.00000
    243       7.7655      0.00000
    244       7.7655      0.00000
    245       7.8377      0.00000
    246       7.9467      0.00000
    247       7.9467      0.00000
    248       7.9467      0.00000
    249       8.1186      0.00000
    250       8.1186      0.00000
    251       8.1375      0.00000
    252       8.1375      0.00000
    253       8.1375      0.00000
    254       8.3730      0.00000
    255       8.3730      0.00000
    256       8.3730      0.00000
    257       9.5025      0.00000
    258       9.5025      0.00000
    259       9.5025      0.00000
    260       9.6659      0.00000
    261      10.2268      0.00000
    262      10.2268      0.00000
    263      10.2268      0.00000
    264      10.2821      0.00000
    265      10.2821      0.00000
    266      10.2821      0.00000
    267      10.3176      0.00000
    268      10.3176      0.00000
    269      10.9138      0.00000
    270      10.9138      0.00000
    271      10.9138      0.00000
    272      11.0376      0.00000
    273      11.5780      0.00000
    274      11.5780      0.00000
    275      11.5780      0.00000
    276      11.7212      0.00000
    277      11.7212      0.00000
    278      11.7212      0.00000
    279      11.8860      0.00000
    280      11.8860      0.00000
    281      11.9198      0.00000
    282      11.9779      0.00000
    283      11.9779      0.00000
    284      11.9779      0.00000
    285      12.3720      0.00000
    286      12.3720      0.00000
    287      12.3720      0.00000
    288      12.4361      0.00000
    289      12.8256      0.00000
    290      12.8256      0.00000
    291      12.8256      0.00000
    292      13.4262      0.00000
    293      13.5311      0.00000
    294      13.5311      0.00000
    295      13.5311      0.00000
    296      13.5625      0.00000
    297      13.5625      0.00000
    298      13.5625      0.00000
    299      13.6311      0.00000
    300      13.6311      0.00000
    301      13.6311      0.00000
    302      13.9307      0.00000
    303      13.9307      0.00000
    304      14.0202      0.00000
    305      14.0202      0.00000
    306      14.0546      0.00000
    307      14.0546      0.00000
    308      14.0546      0.00000
    309      14.6498      0.00000
    310      14.6498      0.00000
    311      14.6498      0.00000
    312      14.7517      0.00000
    313      14.7517      0.00000
    314      14.7517      0.00000
    315      14.7738      0.00000
    316      14.7738      0.00000
    317      14.7738      0.00000
    318      14.8444      0.00000
    319      14.9869      0.00000
    320      14.9891      0.00000
    321      14.9891      0.00000
    322      15.0856      0.00000
    323      15.0856      0.00000
    324      15.0856      0.00000
    325      15.4186      0.00000
    326      15.4186      0.00000
    327      15.4186      0.00000
    328      15.6511      0.00000
    329      15.6511      0.00000
    330      15.6588      0.00000
    331      15.6588      0.00000
    332      15.6588      0.00000
    333      15.7053      0.00000
    334      15.9009      0.00000
    335      15.9009      0.00000
    336      15.9009      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6249      1.00000
      2     -51.6218      1.00000
      3     -51.6218      1.00000
      4     -51.6218      1.00000
      5     -51.6211      1.00000
      6     -51.6211      1.00000
      7     -51.6181      1.00000
      8     -51.6181      1.00000
      9     -51.6181      1.00000
     10     -51.6180      1.00000
     11     -51.6180      1.00000
     12     -51.6180      1.00000
     13     -51.6099      1.00000
     14     -51.6099      1.00000
     15     -51.6094      1.00000
     16     -51.6094      1.00000
     17     -51.6094      1.00000
     18     -51.6093      1.00000
     19     -51.6093      1.00000
     20     -51.6093      1.00000
     21     -51.6085      1.00000
     22     -51.6078      1.00000
     23     -51.6078      1.00000
     24     -51.6078      1.00000
     25     -51.5989      1.00000
     26     -51.5955      1.00000
     27     -51.5955      1.00000
     28     -51.5955      1.00000
     29     -51.5914      1.00000
     30     -51.5914      1.00000
     31     -51.5910      1.00000
     32     -51.5910      1.00000
     33     -51.5910      1.00000
     34     -51.5901      1.00000
     35     -51.5901      1.00000
     36     -51.5901      1.00000
     37     -51.5564      1.00000
     38     -51.5562      1.00000
     39     -51.5562      1.00000
     40     -51.5562      1.00000
     41     -51.5558      1.00000
     42     -51.5558      1.00000
     43     -51.5551      1.00000
     44     -51.5551      1.00000
     45     -51.5551      1.00000
     46     -51.5548      1.00000
     47     -51.5548      1.00000
     48     -51.5548      1.00000
     49      -8.7757      1.00000
     50      -7.9405      1.00000
     51      -7.9405      1.00000
     52      -7.9405      1.00000
     53      -7.8163      1.00000
     54      -7.8055      1.00000
     55      -7.8055      1.00000
     56      -7.1803      1.00000
     57      -6.9389      1.00000
     58      -6.9389      1.00000
     59      -6.8363      1.00000
     60      -6.8363      1.00000
     61      -6.8363      1.00000
     62      -6.7708      1.00000
     63      -6.7708      1.00000
     64      -6.7708      1.00000
     65      -6.7305      1.00000
     66      -6.7305      1.00000
     67      -6.7305      1.00000
     68      -6.4341      1.00000
     69      -6.4341      1.00000
     70      -6.4341      1.00000
     71      -6.3259      1.00000
     72      -6.3259      1.00000
     73      -6.3259      1.00000
     74      -6.1723      1.00000
     75      -6.1723      1.00000
     76      -6.1723      1.00000
     77      -6.0584      1.00000
     78      -5.8285      1.00000
     79      -5.8285      1.00000
     80      -5.8285      1.00000
     81      -1.5886      1.00000
     82      -0.7863      1.00000
     83      -0.2577      1.00000
     84      -0.2577      1.00000
     85      -0.2577      1.00000
     86      -0.0126      1.00000
     87      -0.0126      1.00000
     88       0.1797      1.00000
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     91       0.3552      1.00000
     92       0.5184      1.00000
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     94       0.5486      1.00000
     95       0.5486      1.00000
     96       0.5486      1.00000
     97       0.9906      1.00000
     98       0.9906      1.00000
     99       1.0814      1.00000
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    102       1.1435      1.00000
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    105       1.4693      1.00000
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    144       3.0216      1.00000
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    150       3.0526      1.00000
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    192       5.6319      1.00000
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    200       5.6656      1.00000
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    225       6.5484      1.16135
    226       6.5484      1.22679
    227       6.5484      1.22679
    228       6.6083      1.18415
    229       6.6083      0.87493
    230       6.6083      0.85909
    231       6.7124      0.52492
    232       6.7124      0.41020
    233       6.9292      0.02170
    234       6.9292      0.01667
    235       6.9292      0.01582
    236       7.0003      0.00000
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    264      10.9519      0.00000
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    266      10.9519      0.00000
    267      11.2821      0.00000
    268      11.2821      0.00000
    269      11.2909      0.00000
    270      11.2909      0.00000
    271      11.2909      0.00000
    272      11.3343      0.00000
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    276      11.9909      0.00000
    277      11.9909      0.00000
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    279      12.3785      0.00000
    280      12.4540      0.00000
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    287      12.7791      0.00000
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    292      13.0491      0.00000
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    294      13.0491      0.00000
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    300      13.3664      0.00000
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    318      15.0007      0.00000
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    324      15.3510      0.00000
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    333      15.5679      0.00000
    334      15.6124      0.00000
    335      15.6124      0.00000
    336      15.6124      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6242      1.00000
      2     -51.6234      1.00000
      3     -51.6218      1.00000
      4     -51.6218      1.00000
      5     -51.6211      1.00000
      6     -51.6197      1.00000
      7     -51.6185      1.00000
      8     -51.6182      1.00000
      9     -51.6182      1.00000
     10     -51.6181      1.00000
     11     -51.6180      1.00000
     12     -51.6180      1.00000
     13     -51.6099      1.00000
     14     -51.6099      1.00000
     15     -51.6095      1.00000
     16     -51.6095      1.00000
     17     -51.6095      1.00000
     18     -51.6094      1.00000
     19     -51.6092      1.00000
     20     -51.6092      1.00000
     21     -51.6083      1.00000
     22     -51.6080      1.00000
     23     -51.6079      1.00000
     24     -51.6079      1.00000
     25     -51.5989      1.00000
     26     -51.5955      1.00000
     27     -51.5955      1.00000
     28     -51.5955      1.00000
     29     -51.5914      1.00000
     30     -51.5914      1.00000
     31     -51.5910      1.00000
     32     -51.5910      1.00000
     33     -51.5910      1.00000
     34     -51.5901      1.00000
     35     -51.5901      1.00000
     36     -51.5901      1.00000
     37     -51.5565      1.00000
     38     -51.5562      1.00000
     39     -51.5562      1.00000
     40     -51.5561      1.00000
     41     -51.5559      1.00000
     42     -51.5558      1.00000
     43     -51.5551      1.00000
     44     -51.5551      1.00000
     45     -51.5551      1.00000
     46     -51.5548      1.00000
     47     -51.5548      1.00000
     48     -51.5548      1.00000
     49      -8.5699      1.00000
     50      -8.4766      1.00000
     51      -7.9137      1.00000
     52      -7.9137      1.00000
     53      -7.7922      1.00000
     54      -7.7565      1.00000
     55      -7.3131      1.00000
     56      -7.3013      1.00000
     57      -7.1872      1.00000
     58      -7.0686      1.00000
     59      -7.0686      1.00000
     60      -6.9816      1.00000
     61      -6.7196      1.00000
     62      -6.7196      1.00000
     63      -6.7047      1.00000
     64      -6.6574      1.00000
     65      -6.5833      1.00000
     66      -6.5833      1.00000
     67      -6.5811      1.00000
     68      -6.4694      1.00000
     69      -6.4498      1.00000
     70      -6.3419      1.00000
     71      -6.3419      1.00000
     72      -6.3139      1.00000
     73      -6.3139      1.00000
     74      -6.2674      1.00000
     75      -6.2463      1.00000
     76      -6.2463      1.00000
     77      -5.9472      1.00000
     78      -5.9117      1.00000
     79      -5.8486      1.00000
     80      -5.8486      1.00000
     81      -1.0915      1.00000
     82      -0.9464      1.00000
     83      -0.5479      1.00000
     84      -0.4063      1.00000
     85      -0.0075      1.00000
     86       0.1329      1.00000
     87       0.1329      1.00000
     88       0.1629      1.00000
     89       0.1877      1.00000
     90       0.1877      1.00000
     91       0.2702      1.00000
     92       0.2702      1.00000
     93       0.3274      1.00000
     94       0.3933      1.00000
     95       0.4204      1.00000
     96       0.5537      1.00000
     97       0.5537      1.00000
     98       0.9457      1.00000
     99       1.0994      1.00000
    100       1.1627      1.00000
    101       1.2609      1.00000
    102       1.2825      1.00000
    103       1.3583      1.00000
    104       1.3583      1.00000
    105       1.3749      1.00000
    106       1.4986      1.00000
    107       1.5008      1.00000
    108       1.5008      1.00000
    109       1.5295      1.00000
    110       1.5595      1.00000
    111       1.7933      1.00000
    112       1.7933      1.00000
    113       1.8041      1.00000
    114       1.8090      1.00000
    115       1.8348      1.00000
    116       1.8727      1.00000
    117       1.9050      1.00000
    118       1.9050      1.00000
    119       1.9169      1.00000
    120       2.1295      1.00000
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    122       2.3197      1.00000
    123       2.3413      1.00000
    124       2.3413      1.00000
    125       2.3580      1.00000
    126       2.3707      1.00000
    127       2.4310      1.00000
    128       2.4310      1.00000
    129       2.5905      1.00000
    130       2.5991      1.00000
    131       2.5991      1.00000
    132       2.6271      1.00000
    133       2.6283      1.00000
    134       2.6283      1.00000
    135       2.6530      1.00000
    136       2.6654      1.00000
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    138       2.6841      1.00000
    139       2.8184      1.00000
    140       2.8467      1.00000
    141       2.9507      1.00000
    142       2.9717      1.00000
    143       2.9817      1.00000
    144       2.9817      1.00000
    145       3.0762      1.00000
    146       3.0762      1.00000
    147       3.1210      1.00000
    148       3.1210      1.00000
    149       3.1418      1.00000
    150       3.1851      1.00000
    151       3.2509      1.00000
    152       3.2509      1.00000
    153       3.4453      1.00000
    154       3.4496      1.00000
    155       3.4496      1.00000
    156       3.4557      1.00000
    157       3.5930      1.00000
    158       3.7335      1.00000
    159       3.8854      1.00000
    160       3.8927      1.00000
    161       3.8927      1.00000
    162       4.0142      1.00000
    163       4.0142      1.00000
    164       4.0400      1.00000
    165       4.1391      1.00000
    166       4.1424      1.00000
    167       4.1576      1.00000
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    169       4.2751      1.00000
    170       4.2751      1.00000
    171       4.2791      1.00000
    172       4.3493      1.00000
    173       4.7679      1.00000
    174       4.7679      1.00000
    175       4.9130      1.00000
    176       4.9130      1.00000
    177       5.0878      1.00000
    178       5.1154      1.00000
    179       5.2771      1.00000
    180       5.3375      1.00000
    181       5.3471      1.00000
    182       5.3596      1.00000
    183       5.3911      1.00000
    184       5.4126      1.00000
    185       5.4261      1.00000
    186       5.4513      1.00000
    187       5.4513      1.00000
    188       5.5221      1.00000
    189       5.5326      1.00000
    190       5.5326      1.00000
    191       5.5998      1.00000
    192       5.5998      1.00000
    193       5.6062      1.00000
    194       5.6146      1.00000
    195       5.6335      1.00000
    196       5.6335      1.00000
    197       5.6541      1.00000
    198       5.6541      1.00000
    199       5.6573      1.00000
    200       5.6821      1.00000
    201       5.6821      1.00000
    202       5.6821      1.00000
    203       5.6825      1.00000
    204       5.6899      1.00000
    205       5.7396      1.00000
    206       5.7494      1.00000
    207       5.7494      1.00000
    208       5.7655      1.00000
    209       5.7984      1.00000
    210       5.7984      1.00000
    211       5.8697      1.00000
    212       5.9301      1.00000
    213       5.9840      1.00000
    214       5.9840      1.00000
    215       5.9910      1.00000
    216       6.1132      1.00000
    217       6.1240      1.00000
    218       6.1240      1.00000
    219       6.1692      1.00000
    220       6.1692      1.00000
    221       6.2622      1.00000
    222       6.2675      1.00000
    223       6.3924      1.00000
    224       6.3924      1.00000
    225       6.7214      1.06720
    226       6.8026      0.90228
    227       6.8026      0.90228
    228       6.9186      0.49300
    229       7.1519      0.04522
    230       7.1614      0.04028
    231       7.1614      0.02561
    232       7.2384      0.00742
    233       7.2625     -0.00053
    234       7.3246     -0.00081
    235       7.3371     -0.00085
    236       7.3371      0.00000
    237       7.4862      0.00000
    238       7.5266      0.00000
    239       7.5266      0.00000
    240       7.5871      0.00000
    241       7.6508      0.00000
    242       7.6508      0.00000
    243       7.6645      0.00000
    244       7.7412      0.00000
    245       7.9314      0.00000
    246       7.9314      0.00000
    247       7.9494      0.00000
    248       8.0367      0.00000
    249       8.0595      0.00000
    250       8.0595      0.00000
    251       8.1562      0.00000
    252       8.1991      0.00000
    253       8.2562      0.00000
    254       8.2562      0.00000
    255       8.3326      0.00000
    256       8.4398      0.00000
    257       9.5220      0.00000
    258       9.8516      0.00000
    259      10.0089      0.00000
    260      10.0969      0.00000
    261      10.1451      0.00000
    262      10.1451      0.00000
    263      10.4028      0.00000
    264      10.4028      0.00000
    265      10.4282      0.00000
    266      10.6248      0.00000
    267      11.1236      0.00000
    268      11.2750      0.00000
    269      11.2750      0.00000
    270      11.3047      0.00000
    271      11.5138      0.00000
    272      11.6000      0.00000
    273      11.6029      0.00000
    274      11.6029      0.00000
    275      11.8378      0.00000
    276      11.8552      0.00000
    277      11.9418      0.00000
    278      12.1312      0.00000
    279      12.1312      0.00000
    280      12.4669      0.00000
    281      12.4669      0.00000
    282      12.6850      0.00000
    283      12.7107      0.00000
    284      12.7107      0.00000
    285      12.7921      0.00000
    286      12.7935      0.00000
    287      12.8335      0.00000
    288      12.8335      0.00000
    289      12.9290      0.00000
    290      12.9290      0.00000
    291      12.9923      0.00000
    292      13.0247      0.00000
    293      13.1102      0.00000
    294      13.1102      0.00000
    295      13.1579      0.00000
    296      13.2143      0.00000
    297      13.2143      0.00000
    298      13.2758      0.00000
    299      13.2838      0.00000
    300      13.3056      0.00000
    301      13.3645      0.00000
    302      13.4483      0.00000
    303      13.6081      0.00000
    304      13.6271      0.00000
    305      13.6331      0.00000
    306      13.7830      0.00000
    307      13.7830      0.00000
    308      13.8990      0.00000
    309      13.9167      0.00000
    310      13.9292      0.00000
    311      13.9793      0.00000
    312      14.0698      0.00000
    313      14.2244      0.00000
    314      14.2244      0.00000
    315      14.3002      0.00000
    316      14.3047      0.00000
    317      14.4075      0.00000
    318      14.4935      0.00000
    319      14.4935      0.00000
    320      14.6957      0.00000
    321      14.6957      0.00000
    322      14.9518      0.00000
    323      14.9524      0.00000
    324      14.9993      0.00000
    325      14.9993      0.00000
    326      15.1716      0.00000
    327      15.1716      0.00000
    328      15.1989      0.00000
    329      15.2918      0.00000
    330      15.2924      0.00000
    331      15.3316      0.00000
    332      15.3316      0.00000
    333      15.4359      0.00000
    334      15.4693      0.00000
    335      15.5045      0.00000
    336      15.5046      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6235      1.00000
      2     -51.6235      1.00000
      3     -51.6234      1.00000
      4     -51.6218      1.00000
      5     -51.6196      1.00000
      6     -51.6196      1.00000
      7     -51.6193      1.00000
      8     -51.6183      1.00000
      9     -51.6182      1.00000
     10     -51.6182      1.00000
     11     -51.6179      1.00000
     12     -51.6179      1.00000
     13     -51.6098      1.00000
     14     -51.6098      1.00000
     15     -51.6097      1.00000
     16     -51.6097      1.00000
     17     -51.6095      1.00000
     18     -51.6095      1.00000
     19     -51.6090      1.00000
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    293      13.5312      0.00000
    294      13.5312      0.00000
    295      13.5312      0.00000
    296      13.5626      0.00000
    297      13.5626      0.00000
    298      13.5626      0.00000
    299      13.6311      0.00000
    300      13.6311      0.00000
    301      13.6311      0.00000
    302      13.9307      0.00000
    303      13.9307      0.00000
    304      14.0203      0.00000
    305      14.0203      0.00000
    306      14.0547      0.00000
    307      14.0547      0.00000
    308      14.0547      0.00000
    309      14.6499      0.00000
    310      14.6499      0.00000
    311      14.6499      0.00000
    312      14.7517      0.00000
    313      14.7517      0.00000
    314      14.7517      0.00000
    315      14.7739      0.00000
    316      14.7739      0.00000
    317      14.7739      0.00000
    318      14.8444      0.00000
    319      14.9869      0.00000
    320      14.9891      0.00000
    321      14.9891      0.00000
    322      15.0856      0.00000
    323      15.0856      0.00000
    324      15.0856      0.00000
    325      15.4186      0.00000
    326      15.4186      0.00000
    327      15.4186      0.00000
    328      15.6511      0.00000
    329      15.6511      0.00000
    330      15.6588      0.00000
    331      15.6588      0.00000
    332      15.6588      0.00000
    333      15.7054      0.00000
    334      15.9009      0.00000
    335      15.9009      0.00000
    336      15.9009      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  14.496  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 14.496  24.711  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -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  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.000  -0.000   5.730  -0.000   0.000  16.467  -0.000   0.000
 -0.000  -0.000  -0.000   5.730   0.000  -0.000  16.467   0.000
 -0.000  -0.000   0.000   0.000   5.731   0.000   0.000  16.467
 pseudopotential strength for first ion, spin component:           2
  8.503  14.496  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 14.496  24.711  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -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  -0.000   0.000   0.000   1.983   0.000   0.000   5.730
 -0.000  -0.000   5.730  -0.000   0.000  16.467  -0.000   0.000
 -0.000  -0.000  -0.000   5.730   0.000  -0.000  16.467   0.000
 -0.000  -0.000   0.000   0.000   5.730   0.000   0.000  16.467
 total augmentation occupancy for first ion, spin component:           1
  3.633  -1.005  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -1.005   0.334  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   1.207   0.000   0.000  -0.085   0.000   0.000
  0.000  -0.000   0.000   1.207   0.000   0.000  -0.085   0.000
  0.000   0.000   0.000   0.000   1.202   0.000   0.000  -0.085
 -0.000  -0.000  -0.085   0.000   0.000   0.007   0.000   0.000
 -0.000   0.000   0.000  -0.085   0.000   0.000   0.007   0.000
  0.000   0.000   0.000   0.000  -0.085   0.000   0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  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   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   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   0.358   0.000   0.744
    2        0.387   0.363   0.000   0.749
    3        0.385   0.357   0.000   0.742
    4        0.387   0.358   0.000   0.745
    5        0.387   0.363   0.000   0.749
    6        0.387   0.363   0.000   0.749
    7        0.387   0.363   0.000   0.749
    8        0.418   6.519   7.393  14.331
    9        0.418   6.519   7.392  14.329
   10        0.412   6.510   7.428  14.350
   11        0.412   6.510   7.427  14.348
   12        0.419   6.518   7.387  14.325
   13        0.419   6.518   7.387  14.324
   14        0.417   6.519   7.465  14.401
   15        0.417   6.519   7.464  14.400
   16        0.412   6.510   7.425  14.346
   17        0.417   6.519   7.465  14.401
   18        0.419   6.518   7.385  14.322
   19        0.418   6.519   7.392  14.329
   20        0.419   6.518   7.385  14.322
   21        0.418   6.519   7.393  14.331
   22        0.412   6.510   7.426  14.348
   23        0.417   6.519   7.465  14.401
   24        1.328   2.386   0.000   3.714
   25        1.327   2.384   0.000   3.711
   26        1.330   2.380   0.000   3.710
   27        1.327   2.379   0.000   3.706
   28        1.329   2.387   0.000   3.716
   29        1.328   2.383   0.000   3.711
   30        1.329   2.389   0.000   3.718
   31        1.360   2.293   0.000   3.654
   32        1.329   2.387   0.000   3.716
   33        1.327   2.384   0.000   3.711
   34        1.328   2.386   0.000   3.714
   35        1.328   2.383   0.000   3.711
   36        1.330   2.380   0.000   3.710
   37        1.360   2.293   0.000   3.654
   38        1.329   2.389   0.000   3.718
   39        1.327   2.378   0.000   3.706
   40        1.330   2.380   0.000   3.710
   41        1.327   2.384   0.000   3.712
   42        1.329   2.387   0.000   3.716
   43        1.360   2.293   0.000   3.654
   44        1.328   2.386   0.000   3.714
   45        1.327   2.379   0.000   3.706
   46        1.329   2.389   0.000   3.718
   47        1.328   2.383   0.000   3.711
   48        1.329   2.389   0.000   3.718
   49        1.329   2.387   0.000   3.716
   50        1.330   2.380   0.000   3.709
   51        1.328   2.386   0.000   3.714
   52        1.360   2.293   0.000   3.654
   53        1.327   2.378   0.000   3.706
   54        1.327   2.384   0.000   3.712
   55        1.328   2.383   0.000   3.711
--------------------------------------------------
tot         52.002 182.713 118.680 353.395
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.002   0.002
    9        0.000   0.000  -0.000  -0.000
   10       -0.000   0.000   0.001   0.001
   11        0.000  -0.000  -0.001  -0.001
   12       -0.000   0.000   0.000   0.000
   13        0.000   0.000   0.001   0.001
   14        0.000   0.000  -0.002  -0.002
   15        0.000   0.000  -0.000  -0.000
   16        0.000   0.000  -0.001  -0.001
   17        0.000   0.000  -0.002  -0.002
   18        0.000   0.000   0.001   0.001
   19        0.000   0.000  -0.001  -0.001
   20       -0.000  -0.000   0.001   0.001
   21       -0.000  -0.000   0.002   0.002
   22       -0.000   0.000   0.002   0.002
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000  -0.000
   32       -0.000   0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000   0.000  -0.000
   42        0.000   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        0.000   0.000   0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.004   0.004
 
    CHARGE:  cpu time    0.5145: real time    0.5175
    FORLOC:  cpu time    0.0124: real time    0.0125
    FORNL :  cpu time    2.0979: real time    2.1095
    STRESS:  cpu time    6.1685: real time    6.2052
    FORCOR:  cpu time    0.0874: real time    0.0878
    FORHAR:  cpu time    0.0202: real time    0.0203
    MIXING:  cpu time    0.0033: real time    0.0034
    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   -9882.43775 -9882.43775 -9882.43775     0.00000    -0.00000    -0.00000
  Hartree  7595.06933  7595.06933  7595.06933    -0.00000    -0.00000    -0.00000
  E(xc)   -2320.25967 -2320.25967 -2320.25967    -0.00000     0.00000    -0.00000
  Local   -5093.41489 -5093.41489 -5093.41489    -0.00000     0.00000     0.00000
  n-local  1921.61962  1925.67437  1930.73548    -0.01254     0.00537     0.00652
  augment  1768.90283  1768.90283  1768.90283     0.00000    -0.00000     0.00000
  Kinetic  4718.77075  4740.51987  4747.00442    -0.04138     0.00031     0.02400
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79153    -0.79153    -0.79153     0.00000     0.00000    -0.00000
  in kB      -1.43217    -1.43217    -1.43217     0.00000     0.00000    -0.00000
  external pressure =       -1.43 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
 -----------------------------------------------------------------------------------------------
   0.518E-13 0.466E-14 -.366E-13   0.151E-13 -.124E-13 0.178E-14   -.417E-20 0.404E-19 0.796E-19   -.177E-12 -.365E-12 0.327E-12
   0.192E+01 0.192E+01 0.192E+01   -.211E+01 -.211E+01 -.211E+01   0.179E+00 0.179E+00 0.179E+00   0.113E-04 0.113E-04 0.113E-04
   0.444E-13 0.848E-14 0.178E-11   -.115E-13 -.888E-14 -.222E-13   -.103E-18 -.203E-19 0.631E-20   0.157E-12 -.339E-12 -.528E-12
   0.281E-13 0.844E-12 -.265E-12   -.249E-13 -.320E-13 0.355E-14   -.672E-19 0.114E-19 0.519E-19   0.105E-12 0.554E-12 0.204E-12
   -.192E+01 -.192E+01 0.192E+01   0.211E+01 0.211E+01 -.211E+01   -.179E+00 -.179E+00 0.179E+00   -.113E-04 -.113E-04 0.113E-04
   -.192E+01 0.192E+01 -.192E+01   0.211E+01 -.211E+01 0.211E+01   -.179E+00 0.179E+00 -.179E+00   -.113E-04 0.113E-04 -.113E-04
   0.192E+01 -.192E+01 -.192E+01   -.211E+01 0.211E+01 0.211E+01   0.179E+00 -.179E+00 -.179E+00   0.113E-04 -.113E-04 -.113E-04
   0.390E+02 0.225E+02 0.390E+02   -.392E+02 -.200E+02 -.392E+02   0.317E+00 -.258E+01 0.317E+00   0.202E-03 0.823E-04 0.202E-03
   -.390E+02 -.225E+02 0.390E+02   0.392E+02 0.200E+02 -.392E+02   -.317E+00 0.258E+01 0.317E+00   -.202E-03 -.823E-04 0.202E-03
   -.818E+01 0.818E+01 -.818E+01   0.832E+01 -.832E+01 0.832E+01   -.984E-01 0.984E-01 -.984E-01   0.164E-03 -.164E-03 0.164E-03
   0.818E+01 -.818E+01 -.818E+01   -.832E+01 0.832E+01 0.832E+01   0.984E-01 -.984E-01 -.984E-01   -.164E-03 0.164E-03 0.164E-03
   0.390E+02 -.390E+02 -.225E+02   -.392E+02 0.392E+02 0.200E+02   0.317E+00 -.317E+00 0.258E+01   0.202E-03 -.202E-03 -.823E-04
   -.390E+02 0.390E+02 -.225E+02   0.392E+02 -.392E+02 0.200E+02   -.317E+00 0.317E+00 0.258E+01   -.202E-03 0.202E-03 -.823E-04
   -.225E+02 -.390E+02 0.390E+02   0.200E+02 0.392E+02 -.392E+02   0.258E+01 -.317E+00 0.317E+00   -.823E-04 -.202E-03 0.202E-03
   0.225E+02 0.390E+02 0.390E+02   -.200E+02 -.392E+02 -.392E+02   -.258E+01 0.317E+00 0.317E+00   0.823E-04 0.202E-03 0.202E-03
   -.818E+01 -.818E+01 0.818E+01   0.832E+01 0.832E+01 -.832E+01   -.984E-01 -.984E-01 0.984E-01   0.164E-03 0.164E-03 -.164E-03
   -.225E+02 0.390E+02 -.390E+02   0.200E+02 -.392E+02 0.392E+02   0.258E+01 0.317E+00 -.317E+00   -.823E-04 0.202E-03 -.202E-03
   0.390E+02 0.390E+02 0.225E+02   -.392E+02 -.392E+02 -.200E+02   0.317E+00 0.317E+00 -.258E+01   0.202E-03 0.202E-03 0.823E-04
   0.390E+02 -.225E+02 -.390E+02   -.392E+02 0.200E+02 0.392E+02   0.317E+00 0.258E+01 -.317E+00   0.202E-03 -.823E-04 -.202E-03
   -.390E+02 -.390E+02 0.225E+02   0.392E+02 0.392E+02 -.200E+02   -.317E+00 -.317E+00 -.258E+01   -.202E-03 -.202E-03 0.823E-04
   -.390E+02 0.225E+02 -.390E+02   0.392E+02 -.200E+02 0.392E+02   -.317E+00 -.258E+01 -.317E+00   -.202E-03 0.823E-04 -.202E-03
   0.818E+01 0.818E+01 0.818E+01   -.832E+01 -.832E+01 -.832E+01   0.984E-01 0.984E-01 0.984E-01   -.164E-03 -.164E-03 -.164E-03
   0.225E+02 -.390E+02 -.390E+02   -.200E+02 0.392E+02 0.392E+02   -.258E+01 -.317E+00 -.317E+00   0.823E-04 -.202E-03 -.202E-03
   -.178E+03 -.184E+03 0.178E+03   0.178E+03 0.183E+03 -.178E+03   -.115E+00 0.493E+00 0.115E+00   0.606E-04 -.124E-04 -.606E-04
   0.192E+03 -.192E+03 0.196E+03   -.192E+03 0.192E+03 -.196E+03   0.599E-01 -.599E-01 -.275E+00   -.514E-04 0.514E-04 0.882E-04
   0.189E+03 -.189E+03 -.189E+03   -.189E+03 0.189E+03 0.189E+03   -.137E+00 0.137E+00 0.137E+00   0.164E-03 -.164E-03 -.164E-03
   -.196E+03 -.192E+03 -.192E+03   0.196E+03 0.192E+03 0.192E+03   0.275E+00 -.599E-01 -.599E-01   -.882E-04 0.514E-04 0.514E-04
   -.178E+03 0.178E+03 -.184E+03   0.178E+03 -.178E+03 0.183E+03   -.115E+00 0.115E+00 0.493E+00   0.606E-04 -.606E-04 -.124E-04
   0.192E+03 0.196E+03 -.192E+03   -.192E+03 -.196E+03 0.192E+03   0.599E-01 -.275E+00 -.599E-01   -.514E-04 0.882E-04 0.514E-04
   0.184E+03 0.178E+03 0.178E+03   -.183E+03 -.178E+03 -.178E+03   -.493E+00 0.115E+00 0.115E+00   0.124E-04 -.606E-04 -.606E-04
   -.221E+03 0.221E+03 0.221E+03   0.224E+03 -.224E+03 -.224E+03   -.342E+01 0.342E+01 0.342E+01   0.128E-03 -.128E-03 -.128E-03
   -.178E+03 -.178E+03 0.184E+03   0.178E+03 0.178E+03 -.183E+03   -.115E+00 -.115E+00 -.493E+00   0.606E-04 0.606E-04 0.124E-04
   -.192E+03 -.192E+03 -.196E+03   0.192E+03 0.192E+03 0.196E+03   -.599E-01 -.599E-01 0.275E+00   0.514E-04 0.514E-04 -.882E-04
   -.178E+03 0.184E+03 -.178E+03   0.178E+03 -.183E+03 0.178E+03   -.115E+00 -.493E+00 -.115E+00   0.606E-04 0.124E-04 0.606E-04
   -.192E+03 0.196E+03 0.192E+03   0.192E+03 -.196E+03 -.192E+03   -.599E-01 -.275E+00 0.599E-01   0.514E-04 0.882E-04 -.514E-04
   0.189E+03 0.189E+03 0.189E+03   -.189E+03 -.189E+03 -.189E+03   -.137E+00 -.137E+00 -.137E+00   0.164E-03 0.164E-03 0.164E-03
   0.221E+03 0.221E+03 -.221E+03   -.224E+03 -.224E+03 0.224E+03   0.342E+01 0.342E+01 -.342E+01   -.128E-03 -.128E-03 0.128E-03
   0.184E+03 -.178E+03 -.178E+03   -.183E+03 0.178E+03 0.178E+03   -.493E+00 -.115E+00 -.115E+00   0.124E-04 0.606E-04 0.606E-04
   0.196E+03 -.192E+03 0.192E+03   -.196E+03 0.192E+03 -.192E+03   -.275E+00 -.599E-01 0.599E-01   0.882E-04 0.514E-04 -.514E-04
   -.189E+03 -.189E+03 0.189E+03   0.189E+03 0.189E+03 -.189E+03   0.137E+00 0.137E+00 -.137E+00   -.164E-03 -.164E-03 0.164E-03
   -.192E+03 0.192E+03 0.196E+03   0.192E+03 -.192E+03 -.196E+03   -.599E-01 0.599E-01 -.275E+00   0.514E-04 -.514E-04 0.882E-04
   0.178E+03 0.178E+03 0.184E+03   -.178E+03 -.178E+03 -.183E+03   0.115E+00 0.115E+00 -.493E+00   -.606E-04 -.606E-04 0.124E-04
   0.221E+03 -.221E+03 0.221E+03   -.224E+03 0.224E+03 -.224E+03   0.342E+01 -.342E+01 0.342E+01   -.128E-03 0.128E-03 -.128E-03
   0.178E+03 -.184E+03 -.178E+03   -.178E+03 0.183E+03 0.178E+03   0.115E+00 0.493E+00 -.115E+00   -.606E-04 -.124E-04 0.606E-04
   0.196E+03 0.192E+03 -.192E+03   -.196E+03 -.192E+03 0.192E+03   -.275E+00 0.599E-01 -.599E-01   0.882E-04 -.514E-04 0.514E-04
   -.184E+03 0.178E+03 -.178E+03   0.183E+03 -.178E+03 0.178E+03   0.493E+00 0.115E+00 -.115E+00   -.124E-04 -.606E-04 0.606E-04
   -.192E+03 -.196E+03 -.192E+03   0.192E+03 0.196E+03 0.192E+03   -.599E-01 0.275E+00 -.599E-01   0.514E-04 -.882E-04 0.514E-04
   -.184E+03 -.178E+03 0.178E+03   0.183E+03 0.178E+03 -.178E+03   0.493E+00 -.115E+00 0.115E+00   -.124E-04 0.606E-04 -.606E-04
   0.178E+03 -.178E+03 -.184E+03   -.178E+03 0.178E+03 0.183E+03   0.115E+00 -.115E+00 0.493E+00   -.606E-04 0.606E-04 -.124E-04
   -.189E+03 0.189E+03 -.189E+03   0.189E+03 -.189E+03 0.189E+03   0.137E+00 -.137E+00 0.137E+00   -.164E-03 0.164E-03 -.164E-03
   0.178E+03 0.184E+03 0.178E+03   -.178E+03 -.183E+03 -.178E+03   0.115E+00 -.493E+00 0.115E+00   -.606E-04 0.124E-04 -.606E-04
   -.221E+03 -.221E+03 -.221E+03   0.224E+03 0.224E+03 0.224E+03   -.342E+01 -.342E+01 -.342E+01   0.128E-03 0.128E-03 0.128E-03
   -.196E+03 0.192E+03 0.192E+03   0.196E+03 -.192E+03 -.192E+03   0.275E+00 0.599E-01 0.599E-01   -.882E-04 -.514E-04 -.514E-04
   0.192E+03 0.192E+03 -.196E+03   -.192E+03 -.192E+03 0.196E+03   0.599E-01 0.599E-01 0.275E+00   -.514E-04 -.514E-04 -.882E-04
   0.192E+03 -.196E+03 0.192E+03   -.192E+03 0.196E+03 -.192E+03   0.599E-01 0.275E+00 0.599E-01   -.514E-04 -.882E-04 -.514E-04
 -----------------------------------------------------------------------------------------------
   -.156E-05 -.156E-05 -.138E-06   -.341E-12 -.568E-12 0.284E-13   -.284E-15 0.611E-15 0.371E-14   0.486E-12 0.546E-12 0.679E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000     -0.00000     -0.00000        -0.000000      0.000000      0.000000
      2.38986      7.19122      7.19122        -0.015982     -0.015982     -0.015982
      4.80136     -0.00000      4.80136        -0.000000      0.000000      0.000000
      4.80136      4.80136     -0.00000        -0.000000      0.000000      0.000000
      7.21286      2.41150      7.19122         0.015982      0.015982     -0.015982
      7.21286      7.19122      2.41150         0.015982     -0.015982      0.015982
      2.38986      2.41150      2.41150        -0.015982      0.015982      0.015982
      1.21521      1.22156      6.01657         0.047936     -0.056561      0.047936
      8.38752      8.38116      6.01657        -0.047936      0.056561      0.047936
      3.59869      1.20268      8.40005         0.038007     -0.038007      0.038007
      6.00404      8.40005      8.40005        -0.038007      0.038007      0.038007
      1.21521      3.58615      8.38116         0.047936     -0.047936      0.056561
      8.38752      6.01657      8.38116        -0.047936      0.047936      0.056561
      3.57980      3.58615      6.01657         0.056561     -0.047936      0.047936
      6.02292      6.01657      6.01657        -0.056561      0.047936      0.047936
      3.59869      8.40005      1.20268         0.038007      0.038007     -0.038007
      3.57980      6.01657      3.58615         0.056561      0.047936     -0.047936
      1.21521      6.01657      1.22156         0.047936      0.047936     -0.056561
      1.21521      8.38116      3.58615         0.047936      0.056561     -0.047936
      8.38752      3.58615      1.22156        -0.047936     -0.047936     -0.056561
      8.38752      1.22156      3.58615        -0.047936     -0.056561     -0.047936
      6.00404      1.20268      1.20268        -0.038007     -0.038007     -0.038007
      6.02292      3.58615      3.58615        -0.056561     -0.047936     -0.047936
      1.06482      1.08928      3.73654        -0.025561     -0.014426      0.025561
      6.13433      8.26976      6.13882        -0.027593      0.027593     -0.012120
      3.72709      1.07427      1.07427        -0.014977      0.014977      0.014977
      8.26527      8.26976      8.26976         0.012120      0.027593      0.027593
      1.06482      3.73654      1.08928        -0.025561      0.025561     -0.014426
      6.13433      6.13882      8.26976        -0.027593     -0.012120      0.027593
      3.71209      3.73654      3.73654         0.014426      0.025561      0.025561
      8.24892      6.15516      6.15516         0.003195     -0.003195     -0.003195
      1.06482      5.86619      8.51345        -0.025561     -0.025561      0.014426
      3.46840      8.26976      3.46390         0.027593      0.027593      0.012120
      1.06482      8.51345      5.86619        -0.025561      0.014426     -0.025561
      3.46840      6.13882      1.33296         0.027593     -0.012120     -0.027593
      3.72709      8.52845      8.52845        -0.014977     -0.014977     -0.014977
      1.35380      6.15516      3.44756        -0.003195     -0.003195      0.003195
      3.71209      5.86619      5.86619         0.014426     -0.025561     -0.025561
      1.33746      8.26976      1.33296        -0.012120      0.027593     -0.027593
      5.87563      1.07427      8.52845         0.014977      0.014977     -0.014977
      3.46840      1.33296      6.13882         0.027593     -0.027593     -0.012120
      8.53790      3.73654      8.51345         0.025561      0.025561      0.014426
      1.35380      3.44756      6.15516        -0.003195      0.003195     -0.003195
      8.53790      1.08928      5.86619         0.025561     -0.014426     -0.025561
      1.33746      1.33296      8.26976        -0.012120     -0.027593      0.027593
      5.89064      3.73654      5.86619        -0.014426      0.025561     -0.025561
      3.46840      3.46390      8.26976         0.027593      0.012120      0.027593
      5.89064      5.86619      3.73654        -0.014426     -0.025561      0.025561
      8.53790      5.86619      1.08928         0.025561     -0.025561     -0.014426
      5.87563      8.52845      1.07427         0.014977     -0.014977      0.014977
      8.53790      8.51345      3.73654         0.025561      0.014426      0.025561
      8.24892      3.44756      3.44756         0.003195      0.003195      0.003195
      8.26527      1.33296      1.33296         0.012120     -0.027593     -0.027593
      6.13433      1.33296      3.46390        -0.027593     -0.027593      0.012120
      6.13433      3.46390      1.33296        -0.027593      0.012120     -0.027593
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000002     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -300.26102103 eV

  energy  without entropy=     -300.26102103  energy(sigma->0) =     -300.26102103
 
 d Force = 0.5716919E-02[ 0.204E-03, 0.112E-01]  d Energy = 0.4351379E-02 0.137E-02
 d Force =-0.7659523E+01[-0.774E+01,-0.758E+01]  d Ewald  =-0.7659897E+01 0.373E-03


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


    POTLOK:  cpu time    0.1017: real time    0.1022


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




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


    WAVPRE:  cpu time    0.0200: real time    0.0220
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.9079: real time    0.9134
     LOOP+:  cpu time  113.6306: real time  114.4157


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


    POTLOK:  cpu time    0.0954: real time    0.1040
    SETDIJ:  cpu time    0.0128: real time    0.0130
     EDDAV:  cpu time   12.3076: real time   12.3828
 BZINTS: Fermi energy:  6.979910;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.524425
       DOS:  cpu time    0.0059: real time    0.0059
    CHARGE:  cpu time    0.5158: real time    0.5188
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   12.9398: real time   13.0269

 eigenvalue-minimisations  :  7872
 total energy-change (2. order) : 0.7700219E-01  (-0.1772683E+00)
 number of electron     452.9999897 magnetization       0.0042093
 augmentation part      131.9977274 magnetization       0.0030056

 Broyden mixing:
  rms(total) = 0.77018E-01    rms(broyden)= 0.76486E-01
  rms(prec ) = 0.80974E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29645.41876423
  -Hartree energ DENC   =    -22786.68987946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.34151548
  PAW double counting   =     63298.58528287   -66142.36919645
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.63894967
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.18400940 eV

  energy without entropy =     -300.18400940  energy(sigma->0) =     -300.18400940


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




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


    POTLOK:  cpu time    0.0903: real time    0.0964
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    8.8130: real time    8.8686
 BZINTS: Fermi energy:  6.978270;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523830
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5187: real time    0.5227
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    9.4420: real time    9.5077

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.8201943E-01  (-0.8424844E-01)
 number of electron     452.9999896 magnetization       0.0040553
 augmentation part      132.0157149 magnetization       0.0028970

 Broyden mixing:
  rms(total) = 0.35855E-01    rms(broyden)= 0.35809E-01
  rms(prec ) = 0.39616E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7487
  0.7487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29645.41876423
  -Hartree energ DENC   =    -22786.32071165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.33265562
  PAW double counting   =     63309.08181411   -66152.80001096
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.14699379
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.26602883 eV

  energy without entropy =     -300.26602883  energy(sigma->0) =     -300.26602883


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




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


    POTLOK:  cpu time    0.0962: real time    0.0969
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   11.0288: real time   11.1024
 BZINTS: Fermi energy:  6.982211;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526132
       DOS:  cpu time    0.0047: real time    0.0048
    CHARGE:  cpu time    0.5154: real time    0.5201
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   11.6605: real time   11.7397

 eigenvalue-minimisations  :  7008
 total energy-change (2. order) :-0.3692471E-02  (-0.2194416E-02)
 number of electron     452.9999897 magnetization       0.0039782
 augmentation part      131.9822621 magnetization       0.0028693

 Broyden mixing:
  rms(total) = 0.29940E-01    rms(broyden)= 0.29933E-01
  rms(prec ) = 0.35766E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6435
  0.6435  0.6435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29645.41876423
  -Hartree energ DENC   =    -22787.17070004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.35688196
  PAW double counting   =     63308.13635263   -66152.00991361
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.16956008
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.26972130 eV

  energy without entropy =     -300.26972130  energy(sigma->0) =     -300.26972130


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




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


    POTLOK:  cpu time    0.0906: real time    0.0967
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.8523: real time   10.9230
 BZINTS: Fermi energy:  6.977764;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.521941
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5161: real time    0.5192
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   11.4787: real time   11.5587

 eigenvalue-minimisations  :  6816
 total energy-change (2. order) : 0.2865019E-02  (-0.4432326E-03)
 number of electron     452.9999896 magnetization       0.0037778
 augmentation part      132.0095944 magnetization       0.0026776

 Broyden mixing:
  rms(total) = 0.34362E-01    rms(broyden)= 0.34348E-01
  rms(prec ) = 0.46140E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7661
  1.0590  1.0590  0.1801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29645.41876423
  -Hartree energ DENC   =    -22786.42425382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.33520018
  PAW double counting   =     63306.57410797   -66150.31043862
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.02868983
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.26685629 eV

  energy without entropy =     -300.26685629  energy(sigma->0) =     -300.26685629


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




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


    POTLOK:  cpu time    0.0919: real time    0.0958
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.4114: real time   10.4761
 BZINTS: Fermi energy:  6.977071;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.524921
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5184: real time    0.5215
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   11.0419: real time   11.1136

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) :-0.2242033E-02  (-0.2237671E-03)
 number of electron     452.9999897 magnetization       0.0035718
 augmentation part      132.0406462 magnetization       0.0025376

 Broyden mixing:
  rms(total) = 0.19180E-01    rms(broyden)= 0.19167E-01
  rms(prec ) = 0.23608E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8262
  1.3352  1.3352  0.4673  0.1673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29645.41876423
  -Hartree energ DENC   =    -22785.68591308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.31334126
  PAW double counting   =     63303.79512569   -66147.38198798
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.89688205
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.26909832 eV

  energy without entropy =     -300.26909832  energy(sigma->0) =     -300.26909832


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




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


    POTLOK:  cpu time    0.0925: real time    0.0967
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.2863: real time   10.3532
 BZINTS: Fermi energy:  6.981651;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.524874
       DOS:  cpu time    0.0048: real time    0.0049
    CHARGE:  cpu time    0.5162: real time    0.5194
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   10.9156: real time   10.9900

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) : 0.4280104E-03  (-0.6190407E-04)
 number of electron     452.9999897 magnetization       0.0032380
 augmentation part      131.9842835 magnetization       0.0022610

 Broyden mixing:
  rms(total) = 0.90534E-02    rms(broyden)= 0.90486E-02
  rms(prec ) = 0.10621E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9722
  2.4611  1.0596  0.8509  0.1671  0.3224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29645.41876423
  -Hartree energ DENC   =    -22787.20085075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.35612553
  PAW double counting   =     63304.59853827   -66148.44657127
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.16312992
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.26867031 eV

  energy without entropy =     -300.26867031  energy(sigma->0) =     -300.26867031


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




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


    POTLOK:  cpu time    0.0958: real time    0.0966
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.7814: real time   10.8500
 BZINTS: Fermi energy:  6.980232;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.524798
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5189: real time    0.5231
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   11.4166: real time   11.4900

 eigenvalue-minimisations  :  6768
 total energy-change (2. order) :-0.2068868E-04  (-0.1528211E-04)
 number of electron     452.9999897 magnetization       0.0030622
 augmentation part      132.0013476 magnetization       0.0021766

 Broyden mixing:
  rms(total) = 0.26820E-02    rms(broyden)= 0.26815E-02
  rms(prec ) = 0.31200E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9668
  2.4478  1.0018  0.9313  0.9313  0.3215  0.1671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29645.41876423
  -Hartree energ DENC   =    -22786.74082045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.34259462
  PAW double counting   =     63302.74465169   -66146.51061414
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.69172054
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.26869100 eV

  energy without entropy =     -300.26869100  energy(sigma->0) =     -300.26869100


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.0965
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    8.9980: real time    9.0547
 BZINTS: Fermi energy:  6.980086;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.524692
       DOS:  cpu time    0.0043: real time    0.0043
    CHARGE:  cpu time    0.5173: real time    0.5208
    MIXING:  cpu time    0.0029: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    9.6286: real time    9.6922

 eigenvalue-minimisations  :  5472
 total energy-change (2. order) : 0.7815047E-04  (-0.3297840E-05)
 number of electron     452.9999897 magnetization       0.0027972
 augmentation part      132.0032772 magnetization       0.0019580

 Broyden mixing:
  rms(total) = 0.18325E-02    rms(broyden)= 0.18322E-02
  rms(prec ) = 0.19452E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0621
  2.4058  1.4228  1.4228  0.9779  0.7152  0.1671  0.3231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29645.41876423
  -Hartree energ DENC   =    -22786.71317158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.34272608
  PAW double counting   =     63301.53954793   -66145.30306150
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.72187161
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.26861285 eV

  energy without entropy =     -300.26861285  energy(sigma->0) =     -300.26861285


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.0961
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    6.3649: real time    6.4072
 BZINTS: Fermi energy:  6.980168;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.524690
       DOS:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    6.4763: real time    6.5206

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.5508453E-05  (-0.3938737E-06)
 number of electron     452.9999897 magnetization       0.0027972
 augmentation part      132.0032772 magnetization       0.0019580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29645.41876423
  -Hartree energ DENC   =    -22786.73640490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.34389280
  PAW double counting   =     63301.43865184   -66145.21131890
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.69064601
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.26860734 eV

  energy without entropy =     -300.26860734  energy(sigma->0) =     -300.26860734


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




 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 -74.5013       2 -74.3533       3 -74.5013       4 -74.5013       5 -74.3533
       6 -74.3533       7 -74.3533       8 -66.5704       9 -66.5704      10 -66.5719
      11 -66.5719      12 -66.5704      13 -66.5704      14 -66.5704      15 -66.5704
      16 -66.5719      17 -66.5704      18 -66.5704      19 -66.5704      20 -66.5704
      21 -66.5704      22 -66.5719      23 -66.5704      24 -85.4055      25 -85.6237
      26 -85.5290      27 -85.6237      28 -85.4055      29 -85.6237      30 -85.4055
      31 -85.0915      32 -85.4055      33 -85.6237      34 -85.4055      35 -85.6237
      36 -85.5290      37 -85.0915      38 -85.4055      39 -85.6237      40 -85.5290
      41 -85.6237      42 -85.4055      43 -85.0915      44 -85.4055      45 -85.6237
      46 -85.4055      47 -85.6237      48 -85.4055      49 -85.4055      50 -85.5290
      51 -85.4055      52 -85.0915      53 -85.6237      54 -85.6237      55 -85.6237
 
 
 
 E-fermi :   6.9802     XC(G=0): -10.6677     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6263      1.00000
      2     -51.6232      1.00000
      3     -51.6232      1.00000
      4     -51.6232      1.00000
      5     -51.6225      1.00000
      6     -51.6225      1.00000
      7     -51.6195      1.00000
      8     -51.6195      1.00000
      9     -51.6195      1.00000
     10     -51.6195      1.00000
     11     -51.6195      1.00000
     12     -51.6195      1.00000
     13     -51.6096      1.00000
     14     -51.6096      1.00000
     15     -51.6091      1.00000
     16     -51.6091      1.00000
     17     -51.6091      1.00000
     18     -51.6090      1.00000
     19     -51.6090      1.00000
     20     -51.6090      1.00000
     21     -51.6082      1.00000
     22     -51.6075      1.00000
     23     -51.6075      1.00000
     24     -51.6075      1.00000
     25     -51.5957      1.00000
     26     -51.5935      1.00000
     27     -51.5935      1.00000
     28     -51.5935      1.00000
     29     -51.5926      1.00000
     30     -51.5926      1.00000
     31     -51.5913      1.00000
     32     -51.5913      1.00000
     33     -51.5913      1.00000
     34     -51.5910      1.00000
     35     -51.5910      1.00000
     36     -51.5910      1.00000
     37     -51.5576      1.00000
     38     -51.5574      1.00000
     39     -51.5574      1.00000
     40     -51.5574      1.00000
     41     -51.5570      1.00000
     42     -51.5570      1.00000
     43     -51.5563      1.00000
     44     -51.5563      1.00000
     45     -51.5563      1.00000
     46     -51.5560      1.00000
     47     -51.5560      1.00000
     48     -51.5560      1.00000
     49      -8.7759      1.00000
     50      -7.9379      1.00000
     51      -7.9379      1.00000
     52      -7.9379      1.00000
     53      -7.8142      1.00000
     54      -7.8111      1.00000
     55      -7.8111      1.00000
     56      -7.1808      1.00000
     57      -6.9445      1.00000
     58      -6.9445      1.00000
     59      -6.8372      1.00000
     60      -6.8372      1.00000
     61      -6.8372      1.00000
     62      -6.7696      1.00000
     63      -6.7696      1.00000
     64      -6.7696      1.00000
     65      -6.7334      1.00000
     66      -6.7334      1.00000
     67      -6.7334      1.00000
     68      -6.4367      1.00000
     69      -6.4367      1.00000
     70      -6.4367      1.00000
     71      -6.3267      1.00000
     72      -6.3267      1.00000
     73      -6.3267      1.00000
     74      -6.1729      1.00000
     75      -6.1729      1.00000
     76      -6.1729      1.00000
     77      -6.0547      1.00000
     78      -5.8276      1.00000
     79      -5.8276      1.00000
     80      -5.8276      1.00000
     81      -1.5900      1.00000
     82      -0.7875      1.00000
     83      -0.2585      1.00000
     84      -0.2585      1.00000
     85      -0.2585      1.00000
     86      -0.0130      1.00000
     87      -0.0130      1.00000
     88       0.1781      1.00000
     89       0.1781      1.00000
     90       0.1781      1.00000
     91       0.3561      1.00000
     92       0.5131      1.00000
     93       0.5131      1.00000
     94       0.5493      1.00000
     95       0.5493      1.00000
     96       0.5493      1.00000
     97       0.9903      1.00000
     98       0.9903      1.00000
     99       1.0783      1.00000
    100       1.0783      1.00000
    101       1.0783      1.00000
    102       1.1465      1.00000
    103       1.1465      1.00000
    104       1.1465      1.00000
    105       1.4653      1.00000
    106       1.7705      1.00000
    107       1.7705      1.00000
    108       1.7705      1.00000
    109       1.9010      1.00000
    110       1.9086      1.00000
    111       1.9086      1.00000
    112       1.9387      1.00000
    113       1.9387      1.00000
    114       1.9387      1.00000
    115       1.9418      1.00000
    116       1.9418      1.00000
    117       1.9418      1.00000
    118       1.9876      1.00000
    119       1.9876      1.00000
    120       2.0332      1.00000
    121       2.0670      1.00000
    122       2.0670      1.00000
    123       2.0670      1.00000
    124       2.1026      1.00000
    125       2.1026      1.00000
    126       2.1026      1.00000
    127       2.2728      1.00000
    128       2.2728      1.00000
    129       2.2728      1.00000
    130       2.3548      1.00000
    131       2.3548      1.00000
    132       2.5051      1.00000
    133       2.5051      1.00000
    134       2.5051      1.00000
    135       2.5229      1.00000
    136       2.5229      1.00000
    137       2.8839      1.00000
    138       2.9281      1.00000
    139       2.9281      1.00000
    140       2.9281      1.00000
    141       2.9453      1.00000
    142       2.9453      1.00000
    143       2.9453      1.00000
    144       3.0221      1.00000
    145       3.0221      1.00000
    146       3.0221      1.00000
    147       3.0362      1.00000
    148       3.0362      1.00000
    149       3.0362      1.00000
    150       3.0564      1.00000
    151       3.0564      1.00000
    152       3.2337      1.00000
    153       3.2337      1.00000
    154       3.2337      1.00000
    155       3.5391      1.00000
    156       3.5391      1.00000
    157       3.5391      1.00000
    158       3.6409      1.00000
    159       3.9341      1.00000
    160       3.9341      1.00000
    161       3.9341      1.00000
    162       4.0773      1.00000
    163       4.0773      1.00000
    164       4.0773      1.00000
    165       4.2239      1.00000
    166       4.2239      1.00000
    167       4.2239      1.00000
    168       4.4427      1.00000
    169       4.4427      1.00000
    170       4.4427      1.00000
    171       4.7365      1.00000
    172       4.7365      1.00000
    173       4.7365      1.00000
    174       4.7837      1.00000
    175       4.7837      1.00000
    176       4.7870      1.00000
    177       5.1114      1.00000
    178       5.1114      1.00000
    179       5.1514      1.00000
    180       5.1514      1.00000
    181       5.1514      1.00000
    182       5.3365      1.00000
    183       5.3365      1.00000
    184       5.3365      1.00000
    185       5.3871      1.00000
    186       5.6056      1.00000
    187       5.6056      1.00000
    188       5.6056      1.00000
    189       5.6271      1.00000
    190       5.6271      1.00000
    191       5.6271      1.00000
    192       5.6333      1.00000
    193       5.6333      1.00000
    194       5.6333      1.00000
    195       5.6637      1.00000
    196       5.6637      1.00000
    197       5.6637      1.00000
    198       5.6647      1.00000
    199       5.6647      1.00000
    200       5.6647      1.00000
    201       5.6928      1.00000
    202       5.6941      1.00000
    203       5.6941      1.00000
    204       5.7509      1.00000
    205       5.7509      1.00000
    206       5.7509      1.00000
    207       5.7752      1.00000
    208       5.7752      1.00000
    209       5.7752      1.00000
    210       5.8718      1.00000
    211       5.8718      1.00000
    212       5.8718      1.00000
    213       6.0109      1.00000
    214       6.0109      1.00000
    215       6.0331      1.00000
    216       6.1558      1.00000
    217       6.1558      1.00000
    218       6.1558      1.00000
    219       6.2844      1.00000
    220       6.2844      1.00000
    221       6.2844      1.00000
    222       6.3855      1.00000
    223       6.3855      1.00000
    224       6.3855      1.00000
    225       6.5483      1.16222
    226       6.5483      1.22574
    227       6.5483      1.22574
    228       6.6057      1.18738
    229       6.6057      0.88248
    230       6.6057      0.86485
    231       6.7135      0.51971
    232       6.7135      0.40294
    233       6.9298      0.02022
    234       6.9298      0.01569
    235       6.9298      0.01504
    236       6.9998      0.00000
    237       7.9860      0.00000
    238       7.9860      0.00000
    239       7.9860      0.00000
    240       7.9891      0.00000
    241       7.9891      0.00000
    242       7.9891      0.00000
    243       8.0764      0.00000
    244       8.0995      0.00000
    245       8.0995      0.00000
    246       8.0995      0.00000
    247       8.1516      0.00000
    248       8.1516      0.00000
    249       8.2305      0.00000
    250       8.2305      0.00000
    251       8.2305      0.00000
    252       8.4370      0.00000
    253       8.4370      0.00000
    254       8.4649      0.00000
    255       8.4649      0.00000
    256       8.4649      0.00000
    257       8.9195      0.00000
    258       9.0875      0.00000
    259       9.0875      0.00000
    260       9.0875      0.00000
    261       9.7794      0.00000
    262      10.8966      0.00000
    263      10.8966      0.00000
    264      10.9488      0.00000
    265      10.9488      0.00000
    266      10.9488      0.00000
    267      11.2868      0.00000
    268      11.2868      0.00000
    269      11.2921      0.00000
    270      11.2921      0.00000
    271      11.2921      0.00000
    272      11.3265      0.00000
    273      11.6849      0.00000
    274      11.6849      0.00000
    275      11.6849      0.00000
    276      11.9936      0.00000
    277      11.9936      0.00000
    278      11.9936      0.00000
    279      12.3768      0.00000
    280      12.4496      0.00000
    281      12.4496      0.00000
    282      12.4496      0.00000
    283      12.4988      0.00000
    284      12.7068      0.00000
    285      12.7068      0.00000
    286      12.7068      0.00000
    287      12.7805      0.00000
    288      12.7805      0.00000
    289      12.9926      0.00000
    290      12.9926      0.00000
    291      12.9926      0.00000
    292      13.0473      0.00000
    293      13.0473      0.00000
    294      13.0473      0.00000
    295      13.0700      0.00000
    296      13.0700      0.00000
    297      13.0763      0.00000
    298      13.0763      0.00000
    299      13.0763      0.00000
    300      13.3660      0.00000
    301      13.3660      0.00000
    302      13.3660      0.00000
    303      13.3973      0.00000
    304      13.3973      0.00000
    305      13.6219      0.00000
    306      13.7264      0.00000
    307      13.7264      0.00000
    308      13.7264      0.00000
    309      13.9325      0.00000
    310      13.9325      0.00000
    311      14.7270      0.00000
    312      14.7270      0.00000
    313      14.7270      0.00000
    314      14.8324      0.00000
    315      14.8324      0.00000
    316      14.8324      0.00000
    317      14.8418      0.00000
    318      15.0020      0.00000
    319      15.0020      0.00000
    320      15.0020      0.00000
    321      15.3369      0.00000
    322      15.3377      0.00000
    323      15.3377      0.00000
    324      15.3377      0.00000
    325      15.3620      0.00000
    326      15.3620      0.00000
    327      15.3620      0.00000
    328      15.3943      0.00000
    329      15.3943      0.00000
    330      15.4445      0.00000
    331      15.5741      0.00000
    332      15.5741      0.00000
    333      15.5741      0.00000
    334      15.6105      0.00000
    335      15.6105      0.00000
    336      15.6105      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6256      1.00000
      2     -51.6249      1.00000
      3     -51.6232      1.00000
      4     -51.6232      1.00000
      5     -51.6225      1.00000
      6     -51.6211      1.00000
      7     -51.6199      1.00000
      8     -51.6196      1.00000
      9     -51.6196      1.00000
     10     -51.6195      1.00000
     11     -51.6194      1.00000
     12     -51.6194      1.00000
     13     -51.6096      1.00000
     14     -51.6096      1.00000
     15     -51.6092      1.00000
     16     -51.6092      1.00000
     17     -51.6092      1.00000
     18     -51.6091      1.00000
     19     -51.6089      1.00000
     20     -51.6089      1.00000
     21     -51.6080      1.00000
     22     -51.6077      1.00000
     23     -51.6075      1.00000
     24     -51.6075      1.00000
     25     -51.5956      1.00000
     26     -51.5935      1.00000
     27     -51.5935      1.00000
     28     -51.5935      1.00000
     29     -51.5926      1.00000
     30     -51.5926      1.00000
     31     -51.5913      1.00000
     32     -51.5913      1.00000
     33     -51.5913      1.00000
     34     -51.5910      1.00000
     35     -51.5910      1.00000
     36     -51.5910      1.00000
     37     -51.5577      1.00000
     38     -51.5574      1.00000
     39     -51.5574      1.00000
     40     -51.5573      1.00000
     41     -51.5571      1.00000
     42     -51.5570      1.00000
     43     -51.5563      1.00000
     44     -51.5563      1.00000
     45     -51.5563      1.00000
     46     -51.5560      1.00000
     47     -51.5560      1.00000
     48     -51.5560      1.00000
     49      -8.5691      1.00000
     50      -8.4777      1.00000
     51      -7.9110      1.00000
     52      -7.9110      1.00000
     53      -7.7924      1.00000
     54      -7.7625      1.00000
     55      -7.3168      1.00000
     56      -7.2993      1.00000
     57      -7.1899      1.00000
     58      -7.0695      1.00000
     59      -7.0695      1.00000
     60      -6.9847      1.00000
     61      -6.7208      1.00000
     62      -6.7208      1.00000
     63      -6.7077      1.00000
     64      -6.6608      1.00000
     65      -6.5848      1.00000
     66      -6.5848      1.00000
     67      -6.5807      1.00000
     68      -6.4709      1.00000
     69      -6.4528      1.00000
     70      -6.3444      1.00000
     71      -6.3444      1.00000
     72      -6.3148      1.00000
     73      -6.3148      1.00000
     74      -6.2678      1.00000
     75      -6.2464      1.00000
     76      -6.2464      1.00000
     77      -5.9443      1.00000
     78      -5.9104      1.00000
     79      -5.8474      1.00000
     80      -5.8474      1.00000
     81      -1.0917      1.00000
     82      -0.9496      1.00000
     83      -0.5474      1.00000
     84      -0.4082      1.00000
     85      -0.0089      1.00000
     86       0.1321      1.00000
     87       0.1321      1.00000
     88       0.1620      1.00000
     89       0.1869      1.00000
     90       0.1869      1.00000
     91       0.2688      1.00000
     92       0.2688      1.00000
     93       0.3265      1.00000
     94       0.3891      1.00000
     95       0.4189      1.00000
     96       0.5545      1.00000
     97       0.5545      1.00000
     98       0.9484      1.00000
     99       1.1000      1.00000
    100       1.1625      1.00000
    101       1.2619      1.00000
    102       1.2800      1.00000
    103       1.3594      1.00000
    104       1.3594      1.00000
    105       1.3717      1.00000
    106       1.4958      1.00000
    107       1.5002      1.00000
    108       1.5002      1.00000
    109       1.5292      1.00000
    110       1.5583      1.00000
    111       1.7943      1.00000
    112       1.7943      1.00000
    113       1.7991      1.00000
    114       1.8064      1.00000
    115       1.8345      1.00000
    116       1.8763      1.00000
    117       1.9027      1.00000
    118       1.9027      1.00000
    119       1.9122      1.00000
    120       2.1264      1.00000
    121       2.3161      1.00000
    122       2.3208      1.00000
    123       2.3393      1.00000
    124       2.3393      1.00000
    125       2.3613      1.00000
    126       2.3710      1.00000
    127       2.4307      1.00000
    128       2.4307      1.00000
    129       2.5910      1.00000
    130       2.5985      1.00000
    131       2.5985      1.00000
    132       2.6208      1.00000
    133       2.6280      1.00000
    134       2.6280      1.00000
    135       2.6528      1.00000
    136       2.6657      1.00000
    137       2.6657      1.00000
    138       2.6843      1.00000
    139       2.8175      1.00000
    140       2.8481      1.00000
    141       2.9490      1.00000
    142       2.9698      1.00000
    143       2.9820      1.00000
    144       2.9820      1.00000
    145       3.0754      1.00000
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    228       6.9158      0.50426
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    230       7.1616      0.04009
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    232       7.2403      0.00686
    233       7.2654     -0.00053
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    235       7.3345     -0.00080
    236       7.3345      0.00000
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    268      11.2721      0.00000
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    333      15.4323      0.00000
    334      15.4739      0.00000
    335      15.5050      0.00000
    336      15.5080      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
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      2     -51.6249      1.00000
      3     -51.6248      1.00000
      4     -51.6232      1.00000
      5     -51.6210      1.00000
      6     -51.6210      1.00000
      7     -51.6207      1.00000
      8     -51.6197      1.00000
      9     -51.6196      1.00000
     10     -51.6196      1.00000
     11     -51.6193      1.00000
     12     -51.6193      1.00000
     13     -51.6095      1.00000
     14     -51.6095      1.00000
     15     -51.6094      1.00000
     16     -51.6094      1.00000
     17     -51.6092      1.00000
     18     -51.6092      1.00000
     19     -51.6087      1.00000
     20     -51.6085      1.00000
     21     -51.6080      1.00000
     22     -51.6080      1.00000
     23     -51.6076      1.00000
     24     -51.6074      1.00000
     25     -51.5956      1.00000
     26     -51.5935      1.00000
     27     -51.5935      1.00000
     28     -51.5935      1.00000
     29     -51.5926      1.00000
     30     -51.5926      1.00000
     31     -51.5913      1.00000
     32     -51.5913      1.00000
     33     -51.5913      1.00000
     34     -51.5910      1.00000
     35     -51.5910      1.00000
     36     -51.5910      1.00000
     37     -51.5577      1.00000
     38     -51.5574      1.00000
     39     -51.5573      1.00000
     40     -51.5573      1.00000
     41     -51.5571      1.00000
     42     -51.5570      1.00000
     43     -51.5563      1.00000
     44     -51.5563      1.00000
     45     -51.5563      1.00000
     46     -51.5560      1.00000
     47     -51.5560      1.00000
     48     -51.5560      1.00000
     49      -8.3805      1.00000
     50      -8.3093      1.00000
     51      -8.3093      1.00000
     52      -8.2352      1.00000
     53      -7.5176      1.00000
     54      -7.5176      1.00000
     55      -7.5049      1.00000
     56      -7.4807      1.00000
     57      -7.0953      1.00000
     58      -7.0953      1.00000
     59      -7.0834      1.00000
     60      -6.8794      1.00000
     61      -6.6239      1.00000
     62      -6.6239      1.00000
     63      -6.6220      1.00000
     64      -6.6141      1.00000
     65      -6.6058      1.00000
     66      -6.5946      1.00000
     67      -6.5381      1.00000
     68      -6.5381      1.00000
     69      -6.4291      1.00000
     70      -6.4291      1.00000
     71      -6.3634      1.00000
     72      -6.3512      1.00000
     73      -6.3299      1.00000
     74      -6.3096      1.00000
     75      -6.2443      1.00000
     76      -6.2443      1.00000
     77      -5.9342      1.00000
     78      -5.9071      1.00000
     79      -5.9071      1.00000
     80      -5.8420      1.00000
     81      -0.7396      1.00000
     82      -0.7396      1.00000
     83      -0.7294      1.00000
     84      -0.5352      1.00000
     85      -0.2970      1.00000
     86      -0.2780      1.00000
     87      -0.2780      1.00000
     88       0.2867      1.00000
     89       0.3185      1.00000
     90       0.3235      1.00000
     91       0.3235      1.00000
     92       0.4176      1.00000
     93       0.6267      1.00000
     94       0.6794      1.00000
     95       0.7284      1.00000
     96       0.7284      1.00000
     97       0.8507      1.00000
     98       0.9417      1.00000
     99       0.9417      1.00000
    100       0.9637      1.00000
    101       1.1361      1.00000
    102       1.1512      1.00000
    103       1.1512      1.00000
    104       1.1594      1.00000
    105       1.2020      1.00000
    106       1.2020      1.00000
    107       1.3087      1.00000
    108       1.3193      1.00000
    109       1.3193      1.00000
    110       1.3226      1.00000
    111       1.4399      1.00000
    112       1.6072      1.00000
    113       1.9594      1.00000
    114       1.9594      1.00000
    115       1.9660      1.00000
    116       1.9863      1.00000
    117       2.0148      1.00000
    118       2.0291      1.00000
    119       2.0291      1.00000
    120       2.1576      1.00000
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    123       2.3086      1.00000
    124       2.4822      1.00000
    125       2.5240      1.00000
    126       2.5493      1.00000
    127       2.5808      1.00000
    128       2.5808      1.00000
    129       2.6084      1.00000
    130       2.6913      1.00000
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    133       2.7326      1.00000
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    135       2.7328      1.00000
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    142       2.8651      1.00000
    143       2.9014      1.00000
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    145       2.9488      1.00000
    146       2.9488      1.00000
    147       3.0417      1.00000
    148       3.0572      1.00000
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    150       3.1223      1.00000
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    162       4.0353      1.00000
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    189       5.5780      1.00000
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    192       5.5936      1.00000
    193       5.5979      1.00000
    194       5.6190      1.00000
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    198       5.6631      1.00000
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    201       5.6796      1.00000
    202       5.6855      1.00000
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    206       5.7171      1.00000
    207       5.7202      1.00000
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    210       5.8840      1.00000
    211       5.9157      1.00000
    212       5.9157      1.00000
    213       5.9232      1.00000
    214       5.9477      1.00000
    215       5.9477      1.00000
    216       5.9690      1.00000
    217       6.0170      1.00000
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    219       6.0278      1.00000
    220       6.0537      1.00000
    221       6.2157      1.00000
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    223       6.2399      1.00000
    224       6.4103      1.00000
    225       7.1170      0.32810
    226       7.1739      0.11850
    227       7.1739      0.11850
    228       7.2186     -0.03313
    229       7.2270      0.00353
    230       7.2270      0.00455
    231       7.3740     -0.02883
    232       7.3948     -0.01769
    233       7.4384     -0.00276
    234       7.4735     -0.00200
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    236       7.4994      0.00000
    237       7.5929      0.00000
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    239       7.5986      0.00000
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    250       7.8868      0.00000
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    266      10.6750      0.00000
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    268      10.7341      0.00000
    269      10.8944      0.00000
    270      10.9892      0.00000
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    275      11.5114      0.00000
    276      11.8612      0.00000
    277      11.9053      0.00000
    278      12.1242      0.00000
    279      12.1242      0.00000
    280      12.3095      0.00000
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    282      12.3372      0.00000
    283      12.5524      0.00000
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    288      12.8854      0.00000
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    290      12.8940      0.00000
    291      12.9555      0.00000
    292      13.0411      0.00000
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    294      13.2010      0.00000
    295      13.2835      0.00000
    296      13.3431      0.00000
    297      13.3431      0.00000
    298      13.3912      0.00000
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    300      13.3965      0.00000
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    307      13.7957      0.00000
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    309      13.8219      0.00000
    310      13.8219      0.00000
    311      13.9546      0.00000
    312      14.0936      0.00000
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    315      14.3672      0.00000
    316      14.5880      0.00000
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    321      15.0292      0.00000
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    327      15.2801      0.00000
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    333      15.5919      0.00000
    334      15.5919      0.00000
    335      15.6869      0.00000
    336      15.7967      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6249      1.00000
      2     -51.6249      1.00000
      3     -51.6249      1.00000
      4     -51.6230      1.00000
      5     -51.6208      1.00000
      6     -51.6208      1.00000
      7     -51.6208      1.00000
      8     -51.6197      1.00000
      9     -51.6197      1.00000
     10     -51.6197      1.00000
     11     -51.6193      1.00000
     12     -51.6193      1.00000
     13     -51.6094      1.00000
     14     -51.6094      1.00000
     15     -51.6094      1.00000
     16     -51.6094      1.00000
     17     -51.6094      1.00000
     18     -51.6094      1.00000
     19     -51.6085      1.00000
     20     -51.6085      1.00000
     21     -51.6079      1.00000
     22     -51.6079      1.00000
     23     -51.6079      1.00000
     24     -51.6072      1.00000
     25     -51.5956      1.00000
     26     -51.5935      1.00000
     27     -51.5935      1.00000
     28     -51.5935      1.00000
     29     -51.5926      1.00000
     30     -51.5926      1.00000
     31     -51.5913      1.00000
     32     -51.5913      1.00000
     33     -51.5913      1.00000
     34     -51.5910      1.00000
     35     -51.5910      1.00000
     36     -51.5910      1.00000
     37     -51.5578      1.00000
     38     -51.5573      1.00000
     39     -51.5573      1.00000
     40     -51.5573      1.00000
     41     -51.5571      1.00000
     42     -51.5571      1.00000
     43     -51.5563      1.00000
     44     -51.5563      1.00000
     45     -51.5563      1.00000
     46     -51.5560      1.00000
     47     -51.5560      1.00000
     48     -51.5560      1.00000
     49      -8.2906      1.00000
     50      -8.2348      1.00000
     51      -8.2348      1.00000
     52      -8.2348      1.00000
     53      -7.7678      1.00000
     54      -7.7678      1.00000
     55      -7.7678      1.00000
     56      -7.5571      1.00000
     57      -6.8130      1.00000
     58      -6.8130      1.00000
     59      -6.8130      1.00000
     60      -6.7409      1.00000
     61      -6.6140      1.00000
     62      -6.6140      1.00000
     63      -6.6003      1.00000
     64      -6.6003      1.00000
     65      -6.6003      1.00000
     66      -6.5526      1.00000
     67      -6.5526      1.00000
     68      -6.5526      1.00000
     69      -6.4299      1.00000
     70      -6.4299      1.00000
     71      -6.4299      1.00000
     72      -6.3784      1.00000
     73      -6.3784      1.00000
     74      -6.3412      1.00000
     75      -6.3412      1.00000
     76      -6.3412      1.00000
     77      -5.9253      1.00000
     78      -5.9253      1.00000
     79      -5.9253      1.00000
     80      -5.8925      1.00000
     81      -0.6470      1.00000
     82      -0.6470      1.00000
     83      -0.6470      1.00000
     84      -0.5571      1.00000
     85      -0.3835      1.00000
     86      -0.3835      1.00000
     87      -0.3835      1.00000
     88       0.3964      1.00000
     89       0.4727      1.00000
     90       0.4727      1.00000
     91       0.4727      1.00000
     92       0.4774      1.00000
     93       0.4774      1.00000
     94       0.4774      1.00000
     95       0.5566      1.00000
     96       0.5566      1.00000
     97       0.9295      1.00000
     98       0.9295      1.00000
     99       0.9861      1.00000
    100       0.9861      1.00000
    101       0.9861      1.00000
    102       1.0594      1.00000
    103       1.0594      1.00000
    104       1.0594      1.00000
    105       1.2160      1.00000
    106       1.2160      1.00000
    107       1.2160      1.00000
    108       1.3536      1.00000
    109       1.7266      1.00000
    110       1.7266      1.00000
    111       1.7266      1.00000
    112       1.8405      1.00000
    113       1.9028      1.00000
    114       1.9028      1.00000
    115       1.9028      1.00000
    116       1.9736      1.00000
    117       1.9736      1.00000
    118       2.0054      1.00000
    119       2.0054      1.00000
    120       2.0054      1.00000
    121       2.3381      1.00000
    122       2.3381      1.00000
    123       2.3381      1.00000
    124       2.4524      1.00000
    125       2.4524      1.00000
    126       2.4524      1.00000
    127       2.5523      1.00000
    128       2.5523      1.00000
    129       2.5721      1.00000
    130       2.5815      1.00000
    131       2.5815      1.00000
    132       2.5815      1.00000
    133       2.5954      1.00000
    134       2.5954      1.00000
    135       2.5954      1.00000
    136       2.6329      1.00000
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    138       2.6361      1.00000
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    140       2.6361      1.00000
    141       2.8038      1.00000
    142       2.8884      1.00000
    143       2.8884      1.00000
    144       2.8884      1.00000
    145       2.9588      1.00000
    146       2.9588      1.00000
    147       2.9588      1.00000
    148       3.0522      1.00000
    149       3.0522      1.00000
    150       3.0629      1.00000
    151       3.0629      1.00000
    152       3.0629      1.00000
    153       3.4225      1.00000
    154       3.4225      1.00000
    155       3.4225      1.00000
    156       3.5571      1.00000
    157       3.7854      1.00000
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    159       3.7998      1.00000
    160       3.7998      1.00000
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    162       4.0732      1.00000
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    165       4.4824      1.00000
    166       4.5967      1.00000
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    168       4.5967      1.00000
    169       4.8379      1.00000
    170       4.8379      1.00000
    171       4.8379      1.00000
    172       4.9323      1.00000
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    174       4.9743      1.00000
    175       4.9743      1.00000
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    177       5.1618      1.00000
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    179       5.2119      1.00000
    180       5.2119      1.00000
    181       5.2119      1.00000
    182       5.2143      1.00000
    183       5.2143      1.00000
    184       5.2143      1.00000
    185       5.3417      1.00000
    186       5.3417      1.00000
    187       5.3417      1.00000
    188       5.3572      1.00000
    189       5.5387      1.00000
    190       5.5387      1.00000
    191       5.5387      1.00000
    192       5.5829      1.00000
    193       5.5829      1.00000
    194       5.5829      1.00000
    195       5.6051      1.00000
    196       5.6371      1.00000
    197       5.6371      1.00000
    198       5.6413      1.00000
    199       5.6413      1.00000
    200       5.6413      1.00000
    201       5.6553      1.00000
    202       5.6553      1.00000
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    205       5.7627      1.00000
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    207       5.7740      1.00000
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    210       5.9113      1.00000
    211       5.9113      1.00000
    212       5.9113      1.00000
    213       5.9281      1.00000
    214       5.9281      1.00000
    215       5.9281      1.00000
    216       5.9528      1.00000
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    219       6.0546      1.00000
    220       6.0546      1.00000
    221       6.0546      1.00000
    222       6.0598      1.00000
    223       6.0598      1.00000
    224       6.1019      1.00000
    225       7.0901      0.29959
    226       7.0901      0.22715
    227       7.0901      0.22715
    228       7.3220     -0.07881
    229       7.3220     -0.02858
    230       7.3220     -0.02713
    231       7.3740     -0.02805
    232       7.4601     -0.02843
    233       7.4601     -0.00307
    234       7.4601     -0.00212
    235       7.4830     -0.00218
    236       7.4830      0.00000
    237       7.5553      0.00000
    238       7.5553      0.00000
    239       7.5645      0.00000
    240       7.5645      0.00000
    241       7.5645      0.00000
    242       7.7654      0.00000
    243       7.7654      0.00000
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    245       7.8448      0.00000
    246       7.9457      0.00000
    247       7.9457      0.00000
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    249       8.1150      0.00000
    250       8.1150      0.00000
    251       8.1385      0.00000
    252       8.1385      0.00000
    253       8.1385      0.00000
    254       8.3709      0.00000
    255       8.3709      0.00000
    256       8.3709      0.00000
    257       9.5066      0.00000
    258       9.5066      0.00000
    259       9.5066      0.00000
    260       9.6642      0.00000
    261      10.2312      0.00000
    262      10.2312      0.00000
    263      10.2312      0.00000
    264      10.2833      0.00000
    265      10.2833      0.00000
    266      10.2833      0.00000
    267      10.3223      0.00000
    268      10.3223      0.00000
    269      10.9172      0.00000
    270      10.9172      0.00000
    271      10.9172      0.00000
    272      11.0462      0.00000
    273      11.5764      0.00000
    274      11.5764      0.00000
    275      11.5764      0.00000
    276      11.7241      0.00000
    277      11.7241      0.00000
    278      11.7241      0.00000
    279      11.8919      0.00000
    280      11.8919      0.00000
    281      11.9171      0.00000
    282      11.9794      0.00000
    283      11.9794      0.00000
    284      11.9794      0.00000
    285      12.3711      0.00000
    286      12.3711      0.00000
    287      12.3711      0.00000
    288      12.4341      0.00000
    289      12.8278      0.00000
    290      12.8278      0.00000
    291      12.8278      0.00000
    292      13.4375      0.00000
    293      13.5250      0.00000
    294      13.5250      0.00000
    295      13.5250      0.00000
    296      13.5642      0.00000
    297      13.5642      0.00000
    298      13.5642      0.00000
    299      13.6282      0.00000
    300      13.6282      0.00000
    301      13.6282      0.00000
    302      13.9270      0.00000
    303      13.9270      0.00000
    304      14.0194      0.00000
    305      14.0194      0.00000
    306      14.0595      0.00000
    307      14.0595      0.00000
    308      14.0595      0.00000
    309      14.6461      0.00000
    310      14.6461      0.00000
    311      14.6461      0.00000
    312      14.7484      0.00000
    313      14.7484      0.00000
    314      14.7484      0.00000
    315      14.7749      0.00000
    316      14.7749      0.00000
    317      14.7749      0.00000
    318      14.8435      0.00000
    319      14.9822      0.00000
    320      14.9892      0.00000
    321      14.9892      0.00000
    322      15.0872      0.00000
    323      15.0872      0.00000
    324      15.0872      0.00000
    325      15.4211      0.00000
    326      15.4211      0.00000
    327      15.4211      0.00000
    328      15.6463      0.00000
    329      15.6463      0.00000
    330      15.6552      0.00000
    331      15.6552      0.00000
    332      15.6552      0.00000
    333      15.6948      0.00000
    334      15.8991      0.00000
    335      15.8991      0.00000
    336      15.8991      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6262      1.00000
      2     -51.6231      1.00000
      3     -51.6231      1.00000
      4     -51.6231      1.00000
      5     -51.6224      1.00000
      6     -51.6224      1.00000
      7     -51.6194      1.00000
      8     -51.6194      1.00000
      9     -51.6194      1.00000
     10     -51.6194      1.00000
     11     -51.6194      1.00000
     12     -51.6194      1.00000
     13     -51.6095      1.00000
     14     -51.6095      1.00000
     15     -51.6090      1.00000
     16     -51.6090      1.00000
     17     -51.6090      1.00000
     18     -51.6089      1.00000
     19     -51.6089      1.00000
     20     -51.6089      1.00000
     21     -51.6081      1.00000
     22     -51.6074      1.00000
     23     -51.6074      1.00000
     24     -51.6074      1.00000
     25     -51.5954      1.00000
     26     -51.5931      1.00000
     27     -51.5931      1.00000
     28     -51.5931      1.00000
     29     -51.5923      1.00000
     30     -51.5923      1.00000
     31     -51.5910      1.00000
     32     -51.5910      1.00000
     33     -51.5910      1.00000
     34     -51.5907      1.00000
     35     -51.5907      1.00000
     36     -51.5907      1.00000
     37     -51.5575      1.00000
     38     -51.5573      1.00000
     39     -51.5573      1.00000
     40     -51.5573      1.00000
     41     -51.5569      1.00000
     42     -51.5569      1.00000
     43     -51.5562      1.00000
     44     -51.5562      1.00000
     45     -51.5562      1.00000
     46     -51.5559      1.00000
     47     -51.5559      1.00000
     48     -51.5559      1.00000
     49      -8.7759      1.00000
     50      -7.9379      1.00000
     51      -7.9379      1.00000
     52      -7.9379      1.00000
     53      -7.8142      1.00000
     54      -7.8111      1.00000
     55      -7.8111      1.00000
     56      -7.1808      1.00000
     57      -6.9445      1.00000
     58      -6.9445      1.00000
     59      -6.8372      1.00000
     60      -6.8372      1.00000
     61      -6.8372      1.00000
     62      -6.7696      1.00000
     63      -6.7696      1.00000
     64      -6.7696      1.00000
     65      -6.7334      1.00000
     66      -6.7334      1.00000
     67      -6.7334      1.00000
     68      -6.4367      1.00000
     69      -6.4367      1.00000
     70      -6.4367      1.00000
     71      -6.3266      1.00000
     72      -6.3266      1.00000
     73      -6.3266      1.00000
     74      -6.1729      1.00000
     75      -6.1729      1.00000
     76      -6.1729      1.00000
     77      -6.0547      1.00000
     78      -5.8276      1.00000
     79      -5.8276      1.00000
     80      -5.8276      1.00000
     81      -1.5900      1.00000
     82      -0.7874      1.00000
     83      -0.2585      1.00000
     84      -0.2585      1.00000
     85      -0.2585      1.00000
     86      -0.0129      1.00000
     87      -0.0129      1.00000
     88       0.1781      1.00000
     89       0.1781      1.00000
     90       0.1781      1.00000
     91       0.3561      1.00000
     92       0.5132      1.00000
     93       0.5132      1.00000
     94       0.5493      1.00000
     95       0.5493      1.00000
     96       0.5493      1.00000
     97       0.9903      1.00000
     98       0.9903      1.00000
     99       1.0783      1.00000
    100       1.0783      1.00000
    101       1.0783      1.00000
    102       1.1466      1.00000
    103       1.1466      1.00000
    104       1.1466      1.00000
    105       1.4654      1.00000
    106       1.7706      1.00000
    107       1.7706      1.00000
    108       1.7706      1.00000
    109       1.9010      1.00000
    110       1.9086      1.00000
    111       1.9086      1.00000
    112       1.9387      1.00000
    113       1.9387      1.00000
    114       1.9387      1.00000
    115       1.9419      1.00000
    116       1.9419      1.00000
    117       1.9419      1.00000
    118       1.9877      1.00000
    119       1.9877      1.00000
    120       2.0332      1.00000
    121       2.0670      1.00000
    122       2.0670      1.00000
    123       2.0670      1.00000
    124       2.1026      1.00000
    125       2.1026      1.00000
    126       2.1026      1.00000
    127       2.2728      1.00000
    128       2.2728      1.00000
    129       2.2728      1.00000
    130       2.3549      1.00000
    131       2.3549      1.00000
    132       2.5052      1.00000
    133       2.5052      1.00000
    134       2.5052      1.00000
    135       2.5230      1.00000
    136       2.5230      1.00000
    137       2.8839      1.00000
    138       2.9281      1.00000
    139       2.9281      1.00000
    140       2.9281      1.00000
    141       2.9454      1.00000
    142       2.9454      1.00000
    143       2.9454      1.00000
    144       3.0222      1.00000
    145       3.0222      1.00000
    146       3.0222      1.00000
    147       3.0363      1.00000
    148       3.0363      1.00000
    149       3.0363      1.00000
    150       3.0564      1.00000
    151       3.0564      1.00000
    152       3.2338      1.00000
    153       3.2338      1.00000
    154       3.2338      1.00000
    155       3.5392      1.00000
    156       3.5392      1.00000
    157       3.5392      1.00000
    158       3.6410      1.00000
    159       3.9341      1.00000
    160       3.9341      1.00000
    161       3.9341      1.00000
    162       4.0773      1.00000
    163       4.0773      1.00000
    164       4.0773      1.00000
    165       4.2239      1.00000
    166       4.2239      1.00000
    167       4.2239      1.00000
    168       4.4427      1.00000
    169       4.4427      1.00000
    170       4.4427      1.00000
    171       4.7365      1.00000
    172       4.7365      1.00000
    173       4.7365      1.00000
    174       4.7838      1.00000
    175       4.7838      1.00000
    176       4.7871      1.00000
    177       5.1115      1.00000
    178       5.1115      1.00000
    179       5.1515      1.00000
    180       5.1515      1.00000
    181       5.1515      1.00000
    182       5.3365      1.00000
    183       5.3365      1.00000
    184       5.3365      1.00000
    185       5.3872      1.00000
    186       5.6057      1.00000
    187       5.6057      1.00000
    188       5.6057      1.00000
    189       5.6272      1.00000
    190       5.6272      1.00000
    191       5.6272      1.00000
    192       5.6334      1.00000
    193       5.6334      1.00000
    194       5.6334      1.00000
    195       5.6638      1.00000
    196       5.6638      1.00000
    197       5.6638      1.00000
    198       5.6647      1.00000
    199       5.6647      1.00000
    200       5.6647      1.00000
    201       5.6929      1.00000
    202       5.6942      1.00000
    203       5.6942      1.00000
    204       5.7510      1.00000
    205       5.7510      1.00000
    206       5.7510      1.00000
    207       5.7753      1.00000
    208       5.7753      1.00000
    209       5.7753      1.00000
    210       5.8719      1.00000
    211       5.8719      1.00000
    212       5.8719      1.00000
    213       6.0110      1.00000
    214       6.0110      1.00000
    215       6.0332      1.00000
    216       6.1559      1.00000
    217       6.1559      1.00000
    218       6.1559      1.00000
    219       6.2845      1.00000
    220       6.2845      1.00000
    221       6.2845      1.00000
    222       6.3856      1.00000
    223       6.3856      1.00000
    224       6.3856      1.00000
    225       6.5485      1.16235
    226       6.5485      1.22578
    227       6.5485      1.22578
    228       6.6059      1.18715
    229       6.6059      0.88159
    230       6.6059      0.86407
    231       6.7137      0.51901
    232       6.7137      0.40238
    233       6.9299      0.02014
    234       6.9299      0.01563
    235       6.9299      0.01498
    236       6.9999      0.00000
    237       7.9861      0.00000
    238       7.9861      0.00000
    239       7.9861      0.00000
    240       7.9893      0.00000
    241       7.9893      0.00000
    242       7.9893      0.00000
    243       8.0765      0.00000
    244       8.0997      0.00000
    245       8.0997      0.00000
    246       8.0997      0.00000
    247       8.1517      0.00000
    248       8.1517      0.00000
    249       8.2306      0.00000
    250       8.2306      0.00000
    251       8.2306      0.00000
    252       8.4370      0.00000
    253       8.4370      0.00000
    254       8.4650      0.00000
    255       8.4650      0.00000
    256       8.4650      0.00000
    257       8.9195      0.00000
    258       9.0876      0.00000
    259       9.0876      0.00000
    260       9.0876      0.00000
    261       9.7795      0.00000
    262      10.8966      0.00000
    263      10.8966      0.00000
    264      10.9489      0.00000
    265      10.9489      0.00000
    266      10.9489      0.00000
    267      11.2869      0.00000
    268      11.2869      0.00000
    269      11.2922      0.00000
    270      11.2922      0.00000
    271      11.2922      0.00000
    272      11.3266      0.00000
    273      11.6850      0.00000
    274      11.6850      0.00000
    275      11.6850      0.00000
    276      11.9937      0.00000
    277      11.9937      0.00000
    278      11.9937      0.00000
    279      12.3769      0.00000
    280      12.4496      0.00000
    281      12.4496      0.00000
    282      12.4496      0.00000
    283      12.4989      0.00000
    284      12.7069      0.00000
    285      12.7069      0.00000
    286      12.7069      0.00000
    287      12.7806      0.00000
    288      12.7806      0.00000
    289      12.9926      0.00000
    290      12.9926      0.00000
    291      12.9926      0.00000
    292      13.0473      0.00000
    293      13.0473      0.00000
    294      13.0473      0.00000
    295      13.0700      0.00000
    296      13.0700      0.00000
    297      13.0763      0.00000
    298      13.0763      0.00000
    299      13.0763      0.00000
    300      13.3661      0.00000
    301      13.3661      0.00000
    302      13.3661      0.00000
    303      13.3973      0.00000
    304      13.3973      0.00000
    305      13.6219      0.00000
    306      13.7264      0.00000
    307      13.7264      0.00000
    308      13.7264      0.00000
    309      13.9325      0.00000
    310      13.9325      0.00000
    311      14.7271      0.00000
    312      14.7271      0.00000
    313      14.7271      0.00000
    314      14.8324      0.00000
    315      14.8324      0.00000
    316      14.8324      0.00000
    317      14.8419      0.00000
    318      15.0020      0.00000
    319      15.0020      0.00000
    320      15.0020      0.00000
    321      15.3369      0.00000
    322      15.3377      0.00000
    323      15.3377      0.00000
    324      15.3377      0.00000
    325      15.3620      0.00000
    326      15.3620      0.00000
    327      15.3620      0.00000
    328      15.3944      0.00000
    329      15.3944      0.00000
    330      15.4445      0.00000
    331      15.5741      0.00000
    332      15.5741      0.00000
    333      15.5741      0.00000
    334      15.6105      0.00000
    335      15.6105      0.00000
    336      15.6105      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6255      1.00000
      2     -51.6248      1.00000
      3     -51.6231      1.00000
      4     -51.6231      1.00000
      5     -51.6224      1.00000
      6     -51.6210      1.00000
      7     -51.6198      1.00000
      8     -51.6195      1.00000
      9     -51.6195      1.00000
     10     -51.6194      1.00000
     11     -51.6193      1.00000
     12     -51.6193      1.00000
     13     -51.6095      1.00000
     14     -51.6094      1.00000
     15     -51.6091      1.00000
     16     -51.6091      1.00000
     17     -51.6090      1.00000
     18     -51.6090      1.00000
     19     -51.6087      1.00000
     20     -51.6087      1.00000
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    295      13.2836      0.00000
    296      13.3431      0.00000
    297      13.3431      0.00000
    298      13.3912      0.00000
    299      13.3912      0.00000
    300      13.3965      0.00000
    301      13.4543      0.00000
    302      13.4543      0.00000
    303      13.4777      0.00000
    304      13.5493      0.00000
    305      13.6901      0.00000
    306      13.6901      0.00000
    307      13.7957      0.00000
    308      13.8055      0.00000
    309      13.8220      0.00000
    310      13.8220      0.00000
    311      13.9546      0.00000
    312      14.0936      0.00000
    313      14.3393      0.00000
    314      14.3393      0.00000
    315      14.3672      0.00000
    316      14.5880      0.00000
    317      14.5880      0.00000
    318      14.6984      0.00000
    319      14.9249      0.00000
    320      14.9280      0.00000
    321      15.0292      0.00000
    322      15.0292      0.00000
    323      15.1234      0.00000
    324      15.1403      0.00000
    325      15.1403      0.00000
    326      15.1993      0.00000
    327      15.2802      0.00000
    328      15.2802      0.00000
    329      15.3869      0.00000
    330      15.4261      0.00000
    331      15.5303      0.00000
    332      15.5380      0.00000
    333      15.5920      0.00000
    334      15.5920      0.00000
    335      15.6869      0.00000
    336      15.7968      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6248      1.00000
      2     -51.6248      1.00000
      3     -51.6248      1.00000
      4     -51.6229      1.00000
      5     -51.6208      1.00000
      6     -51.6208      1.00000
      7     -51.6208      1.00000
      8     -51.6196      1.00000
      9     -51.6196      1.00000
     10     -51.6196      1.00000
     11     -51.6192      1.00000
     12     -51.6192      1.00000
     13     -51.6093      1.00000
     14     -51.6093      1.00000
     15     -51.6093      1.00000
     16     -51.6092      1.00000
     17     -51.6092      1.00000
     18     -51.6092      1.00000
     19     -51.6084      1.00000
     20     -51.6084      1.00000
     21     -51.6078      1.00000
     22     -51.6078      1.00000
     23     -51.6078      1.00000
     24     -51.6070      1.00000
     25     -51.5953      1.00000
     26     -51.5931      1.00000
     27     -51.5931      1.00000
     28     -51.5931      1.00000
     29     -51.5923      1.00000
     30     -51.5923      1.00000
     31     -51.5910      1.00000
     32     -51.5910      1.00000
     33     -51.5910      1.00000
     34     -51.5907      1.00000
     35     -51.5907      1.00000
     36     -51.5907      1.00000
     37     -51.5577      1.00000
     38     -51.5572      1.00000
     39     -51.5572      1.00000
     40     -51.5572      1.00000
     41     -51.5570      1.00000
     42     -51.5570      1.00000
     43     -51.5562      1.00000
     44     -51.5562      1.00000
     45     -51.5562      1.00000
     46     -51.5559      1.00000
     47     -51.5559      1.00000
     48     -51.5559      1.00000
     49      -8.2906      1.00000
     50      -8.2348      1.00000
     51      -8.2348      1.00000
     52      -8.2348      1.00000
     53      -7.7678      1.00000
     54      -7.7678      1.00000
     55      -7.7678      1.00000
     56      -7.5571      1.00000
     57      -6.8130      1.00000
     58      -6.8130      1.00000
     59      -6.8130      1.00000
     60      -6.7409      1.00000
     61      -6.6140      1.00000
     62      -6.6140      1.00000
     63      -6.6003      1.00000
     64      -6.6003      1.00000
     65      -6.6003      1.00000
     66      -6.5526      1.00000
     67      -6.5526      1.00000
     68      -6.5526      1.00000
     69      -6.4299      1.00000
     70      -6.4299      1.00000
     71      -6.4299      1.00000
     72      -6.3784      1.00000
     73      -6.3784      1.00000
     74      -6.3412      1.00000
     75      -6.3412      1.00000
     76      -6.3412      1.00000
     77      -5.9253      1.00000
     78      -5.9253      1.00000
     79      -5.9253      1.00000
     80      -5.8925      1.00000
     81      -0.6469      1.00000
     82      -0.6469      1.00000
     83      -0.6469      1.00000
     84      -0.5571      1.00000
     85      -0.3835      1.00000
     86      -0.3835      1.00000
     87      -0.3835      1.00000
     88       0.3964      1.00000
     89       0.4727      1.00000
     90       0.4727      1.00000
     91       0.4727      1.00000
     92       0.4774      1.00000
     93       0.4774      1.00000
     94       0.4774      1.00000
     95       0.5566      1.00000
     96       0.5566      1.00000
     97       0.9295      1.00000
     98       0.9295      1.00000
     99       0.9861      1.00000
    100       0.9861      1.00000
    101       0.9861      1.00000
    102       1.0594      1.00000
    103       1.0594      1.00000
    104       1.0594      1.00000
    105       1.2161      1.00000
    106       1.2161      1.00000
    107       1.2161      1.00000
    108       1.3536      1.00000
    109       1.7266      1.00000
    110       1.7266      1.00000
    111       1.7266      1.00000
    112       1.8405      1.00000
    113       1.9028      1.00000
    114       1.9028      1.00000
    115       1.9028      1.00000
    116       1.9736      1.00000
    117       1.9736      1.00000
    118       2.0054      1.00000
    119       2.0054      1.00000
    120       2.0054      1.00000
    121       2.3382      1.00000
    122       2.3382      1.00000
    123       2.3382      1.00000
    124       2.4524      1.00000
    125       2.4524      1.00000
    126       2.4524      1.00000
    127       2.5523      1.00000
    128       2.5523      1.00000
    129       2.5721      1.00000
    130       2.5815      1.00000
    131       2.5815      1.00000
    132       2.5815      1.00000
    133       2.5954      1.00000
    134       2.5954      1.00000
    135       2.5954      1.00000
    136       2.6330      1.00000
    137       2.6330      1.00000
    138       2.6362      1.00000
    139       2.6362      1.00000
    140       2.6362      1.00000
    141       2.8039      1.00000
    142       2.8885      1.00000
    143       2.8885      1.00000
    144       2.8885      1.00000
    145       2.9588      1.00000
    146       2.9588      1.00000
    147       2.9588      1.00000
    148       3.0523      1.00000
    149       3.0523      1.00000
    150       3.0630      1.00000
    151       3.0630      1.00000
    152       3.0630      1.00000
    153       3.4226      1.00000
    154       3.4226      1.00000
    155       3.4226      1.00000
    156       3.5571      1.00000
    157       3.7854      1.00000
    158       3.7854      1.00000
    159       3.7998      1.00000
    160       3.7998      1.00000
    161       3.7998      1.00000
    162       4.0732      1.00000
    163       4.0732      1.00000
    164       4.0732      1.00000
    165       4.4824      1.00000
    166       4.5967      1.00000
    167       4.5967      1.00000
    168       4.5967      1.00000
    169       4.8379      1.00000
    170       4.8379      1.00000
    171       4.8379      1.00000
    172       4.9323      1.00000
    173       4.9323      1.00000
    174       4.9743      1.00000
    175       4.9743      1.00000
    176       4.9743      1.00000
    177       5.1619      1.00000
    178       5.1619      1.00000
    179       5.2121      1.00000
    180       5.2121      1.00000
    181       5.2121      1.00000
    182       5.2144      1.00000
    183       5.2144      1.00000
    184       5.2144      1.00000
    185       5.3417      1.00000
    186       5.3417      1.00000
    187       5.3417      1.00000
    188       5.3573      1.00000
    189       5.5388      1.00000
    190       5.5388      1.00000
    191       5.5388      1.00000
    192       5.5830      1.00000
    193       5.5830      1.00000
    194       5.5830      1.00000
    195       5.6052      1.00000
    196       5.6372      1.00000
    197       5.6372      1.00000
    198       5.6414      1.00000
    199       5.6414      1.00000
    200       5.6414      1.00000
    201       5.6554      1.00000
    202       5.6554      1.00000
    203       5.6554      1.00000
    204       5.6564      1.00000
    205       5.7628      1.00000
    206       5.7628      1.00000
    207       5.7741      1.00000
    208       5.7741      1.00000
    209       5.7741      1.00000
    210       5.9114      1.00000
    211       5.9114      1.00000
    212       5.9114      1.00000
    213       5.9281      1.00000
    214       5.9281      1.00000
    215       5.9281      1.00000
    216       5.9528      1.00000
    217       5.9528      1.00000
    218       5.9528      1.00000
    219       6.0546      1.00000
    220       6.0546      1.00000
    221       6.0546      1.00000
    222       6.0599      1.00000
    223       6.0599      1.00000
    224       6.1020      1.00000
    225       7.0903      0.29879
    226       7.0903      0.22648
    227       7.0903      0.22648
    228       7.3222     -0.07889
    229       7.3222     -0.02860
    230       7.3222     -0.02716
    231       7.3741     -0.02804
    232       7.4603     -0.02842
    233       7.4603     -0.00306
    234       7.4603     -0.00211
    235       7.4832     -0.00217
    236       7.4832      0.00000
    237       7.5554      0.00000
    238       7.5554      0.00000
    239       7.5647      0.00000
    240       7.5647      0.00000
    241       7.5647      0.00000
    242       7.7655      0.00000
    243       7.7655      0.00000
    244       7.7655      0.00000
    245       7.8449      0.00000
    246       7.9458      0.00000
    247       7.9458      0.00000
    248       7.9458      0.00000
    249       8.1151      0.00000
    250       8.1151      0.00000
    251       8.1386      0.00000
    252       8.1386      0.00000
    253       8.1386      0.00000
    254       8.3710      0.00000
    255       8.3710      0.00000
    256       8.3710      0.00000
    257       9.5066      0.00000
    258       9.5066      0.00000
    259       9.5066      0.00000
    260       9.6643      0.00000
    261      10.2312      0.00000
    262      10.2312      0.00000
    263      10.2312      0.00000
    264      10.2834      0.00000
    265      10.2834      0.00000
    266      10.2834      0.00000
    267      10.3224      0.00000
    268      10.3224      0.00000
    269      10.9172      0.00000
    270      10.9172      0.00000
    271      10.9172      0.00000
    272      11.0463      0.00000
    273      11.5765      0.00000
    274      11.5765      0.00000
    275      11.5765      0.00000
    276      11.7241      0.00000
    277      11.7241      0.00000
    278      11.7241      0.00000
    279      11.8919      0.00000
    280      11.8919      0.00000
    281      11.9171      0.00000
    282      11.9795      0.00000
    283      11.9795      0.00000
    284      11.9795      0.00000
    285      12.3711      0.00000
    286      12.3711      0.00000
    287      12.3711      0.00000
    288      12.4341      0.00000
    289      12.8278      0.00000
    290      12.8278      0.00000
    291      12.8278      0.00000
    292      13.4375      0.00000
    293      13.5250      0.00000
    294      13.5250      0.00000
    295      13.5250      0.00000
    296      13.5643      0.00000
    297      13.5643      0.00000
    298      13.5643      0.00000
    299      13.6282      0.00000
    300      13.6282      0.00000
    301      13.6282      0.00000
    302      13.9270      0.00000
    303      13.9270      0.00000
    304      14.0195      0.00000
    305      14.0195      0.00000
    306      14.0596      0.00000
    307      14.0596      0.00000
    308      14.0596      0.00000
    309      14.6462      0.00000
    310      14.6462      0.00000
    311      14.6462      0.00000
    312      14.7484      0.00000
    313      14.7484      0.00000
    314      14.7484      0.00000
    315      14.7750      0.00000
    316      14.7750      0.00000
    317      14.7750      0.00000
    318      14.8435      0.00000
    319      14.9822      0.00000
    320      14.9893      0.00000
    321      14.9893      0.00000
    322      15.0873      0.00000
    323      15.0873      0.00000
    324      15.0873      0.00000
    325      15.4212      0.00000
    326      15.4212      0.00000
    327      15.4212      0.00000
    328      15.6463      0.00000
    329      15.6463      0.00000
    330      15.6553      0.00000
    331      15.6553      0.00000
    332      15.6553      0.00000
    333      15.6948      0.00000
    334      15.8992      0.00000
    335      15.8992      0.00000
    336      15.8992      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  14.496  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 14.496  24.710  -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
 pseudopotential strength for first ion, spin component:           2
  8.503  14.496  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 14.496  24.710  -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
  3.650  -1.013  -0.000   0.000   0.000  -0.000   0.000   0.000
 -1.013   0.337   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   1.211   0.000   0.000  -0.085   0.000   0.000
  0.000  -0.000   0.000   1.211   0.000   0.000  -0.085   0.000
  0.000  -0.000   0.000   0.000   1.209   0.000   0.000  -0.086
 -0.000   0.000  -0.085   0.000   0.000   0.007   0.000   0.000
  0.000   0.000   0.000  -0.085   0.000   0.000   0.007   0.000
 -0.000  -0.000   0.000   0.000  -0.086   0.000   0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  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   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   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   0.362   0.000   0.749
    3        0.385   0.358   0.000   0.743
    4        0.386   0.359   0.000   0.746
    5        0.387   0.362   0.000   0.749
    6        0.387   0.362   0.000   0.749
    7        0.387   0.362   0.000   0.749
    8        0.418   6.520   7.394  14.332
    9        0.418   6.520   7.392  14.330
   10        0.411   6.509   7.428  14.348
   11        0.411   6.509   7.426  14.347
   12        0.419   6.519   7.387  14.324
   13        0.419   6.519   7.386  14.323
   14        0.417   6.519   7.466  14.402
   15        0.417   6.519   7.464  14.400
   16        0.411   6.509   7.426  14.346
   17        0.417   6.519   7.465  14.401
   18        0.419   6.519   7.385  14.322
   19        0.418   6.520   7.392  14.330
   20        0.419   6.519   7.385  14.323
   21        0.418   6.520   7.393  14.331
   22        0.411   6.509   7.426  14.346
   23        0.417   6.519   7.465  14.401
   24        1.328   2.386   0.000   3.714
   25        1.327   2.385   0.000   3.712
   26        1.330   2.380   0.000   3.710
   27        1.327   2.379   0.000   3.706
   28        1.329   2.387   0.000   3.716
   29        1.328   2.384   0.000   3.711
   30        1.329   2.389   0.000   3.718
   31        1.360   2.293   0.000   3.654
   32        1.329   2.387   0.000   3.716
   33        1.327   2.385   0.000   3.712
   34        1.328   2.386   0.000   3.714
   35        1.328   2.384   0.000   3.711
   36        1.330   2.380   0.000   3.710
   37        1.360   2.293   0.000   3.654
   38        1.329   2.389   0.000   3.718
   39        1.327   2.379   0.000   3.706
   40        1.330   2.380   0.000   3.710
   41        1.327   2.385   0.000   3.712
   42        1.329   2.387   0.000   3.716
   43        1.360   2.293   0.000   3.654
   44        1.328   2.386   0.000   3.714
   45        1.327   2.379   0.000   3.706
   46        1.329   2.389   0.000   3.718
   47        1.327   2.384   0.000   3.711
   48        1.329   2.389   0.000   3.718
   49        1.329   2.387   0.000   3.716
   50        1.329   2.380   0.000   3.709
   51        1.328   2.386   0.000   3.714
   52        1.360   2.293   0.000   3.654
   53        1.327   2.379   0.000   3.706
   54        1.327   2.385   0.000   3.712
   55        1.328   2.384   0.000   3.711
--------------------------------------------------
tot         52.000 182.720 118.679 353.399
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000  -0.000   0.000   0.000
   11        0.000   0.000  -0.002  -0.002
   12       -0.000  -0.000  -0.002  -0.002
   13        0.000   0.000  -0.002  -0.002
   14        0.000  -0.000   0.002   0.002
   15        0.000   0.000  -0.001  -0.001
   16       -0.000   0.000   0.003   0.003
   17       -0.000  -0.000   0.002   0.002
   18       -0.000  -0.000   0.001   0.001
   19       -0.000   0.000   0.001   0.001
   20        0.000  -0.000   0.001   0.001
   21        0.000   0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.001  -0.001
   24        0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.001
   41        0.000   0.000   0.000   0.000
   42       -0.000  -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        0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000  -0.000   0.000   0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.002   0.002
 
    CHARGE:  cpu time    0.5165: real time    0.5197
    FORLOC:  cpu time    0.0124: real time    0.0125
    FORNL :  cpu time    2.1021: real time    2.1155
    STRESS:  cpu time    6.1824: real time    6.2228
    FORCOR:  cpu time    0.0872: real time    0.0877
    FORHAR:  cpu time    0.0204: real time    0.0205
    MIXING:  cpu time    0.0029: real time    0.0030
    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   -9881.86106 -9881.86106 -9881.86106    -0.00000    -0.00000    -0.00000
  Hartree  7595.59441  7595.59441  7595.59441    -0.00000    -0.00000    -0.00000
  E(xc)   -2320.28767 -2320.28767 -2320.28767     0.00000    -0.00000    -0.00000
  Local   -5094.55733 -5094.55733 -5094.55733     0.00000     0.00000     0.00000
  n-local  1921.64829  1925.71633  1930.76094    -0.00530     0.00169    -0.00004
  augment  1768.92164  1768.92164  1768.92164    -0.00000     0.00000     0.00000
  Kinetic  4718.88722  4740.63225  4747.07459    -0.01496    -0.00338     0.00978
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.70967    -0.70967    -0.70967    -0.00000     0.00000     0.00000
  in kB      -1.28406    -1.28406    -1.28406    -0.00000     0.00000     0.00000
  external pressure =       -1.28 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
 -----------------------------------------------------------------------------------------------
   -.221E-12 0.194E-13 -.831E-13   -.457E-13 0.258E-13 0.191E-13   0.114E-19 -.293E-19 0.202E-18   0.433E-15 -.271E-12 -.633E-12
   0.219E+01 0.219E+01 0.219E+01   -.239E+01 -.239E+01 -.239E+01   0.191E+00 0.191E+00 0.191E+00   0.474E-03 0.474E-03 0.474E-03
   -.201E-12 0.930E-14 0.183E-11   0.933E-14 0.240E-13 0.107E-13   0.454E-19 -.430E-21 -.543E-20   -.243E-12 0.465E-12 0.795E-12
   -.992E-13 0.818E-12 -.266E-12   0.107E-13 0.711E-14 0.355E-14   0.233E-19 0.799E-20 -.143E-19   -.201E-12 0.201E-12 -.592E-13
   -.219E+01 -.219E+01 0.219E+01   0.239E+01 0.239E+01 -.239E+01   -.191E+00 -.191E+00 0.191E+00   -.474E-03 -.474E-03 0.474E-03
   -.219E+01 0.219E+01 -.219E+01   0.239E+01 -.239E+01 0.239E+01   -.191E+00 0.191E+00 -.191E+00   -.474E-03 0.474E-03 -.474E-03
   0.219E+01 -.219E+01 -.219E+01   -.239E+01 0.239E+01 0.239E+01   0.191E+00 -.191E+00 -.191E+00   0.474E-03 -.474E-03 -.474E-03
   0.394E+02 0.217E+02 0.394E+02   -.397E+02 -.192E+02 -.397E+02   0.283E+00 -.254E+01 0.283E+00   0.241E-02 0.686E-03 0.241E-02
   -.394E+02 -.217E+02 0.394E+02   0.397E+02 0.192E+02 -.397E+02   -.283E+00 0.254E+01 0.283E+00   -.241E-02 -.686E-03 0.241E-02
   -.554E+01 0.554E+01 -.554E+01   0.567E+01 -.567E+01 0.567E+01   -.128E+00 0.128E+00 -.128E+00   0.416E-02 -.416E-02 0.416E-02
   0.554E+01 -.554E+01 -.554E+01   -.567E+01 0.567E+01 0.567E+01   0.128E+00 -.128E+00 -.128E+00   -.416E-02 0.416E-02 0.416E-02
   0.394E+02 -.394E+02 -.217E+02   -.397E+02 0.397E+02 0.192E+02   0.283E+00 -.283E+00 0.254E+01   0.241E-02 -.241E-02 -.686E-03
   -.394E+02 0.394E+02 -.217E+02   0.397E+02 -.397E+02 0.192E+02   -.283E+00 0.283E+00 0.254E+01   -.241E-02 0.241E-02 -.686E-03
   -.217E+02 -.394E+02 0.394E+02   0.192E+02 0.397E+02 -.397E+02   0.254E+01 -.283E+00 0.283E+00   -.686E-03 -.241E-02 0.241E-02
   0.217E+02 0.394E+02 0.394E+02   -.192E+02 -.397E+02 -.397E+02   -.254E+01 0.283E+00 0.283E+00   0.686E-03 0.241E-02 0.241E-02
   -.554E+01 -.554E+01 0.554E+01   0.567E+01 0.567E+01 -.567E+01   -.128E+00 -.128E+00 0.128E+00   0.416E-02 0.416E-02 -.416E-02
   -.217E+02 0.394E+02 -.394E+02   0.192E+02 -.397E+02 0.397E+02   0.254E+01 0.283E+00 -.283E+00   -.686E-03 0.241E-02 -.241E-02
   0.394E+02 0.394E+02 0.217E+02   -.397E+02 -.397E+02 -.192E+02   0.283E+00 0.283E+00 -.254E+01   0.241E-02 0.241E-02 0.686E-03
   0.394E+02 -.217E+02 -.394E+02   -.397E+02 0.192E+02 0.397E+02   0.283E+00 0.254E+01 -.283E+00   0.241E-02 -.686E-03 -.241E-02
   -.394E+02 -.394E+02 0.217E+02   0.397E+02 0.397E+02 -.192E+02   -.283E+00 -.283E+00 -.254E+01   -.241E-02 -.241E-02 0.686E-03
   -.394E+02 0.217E+02 -.394E+02   0.397E+02 -.192E+02 0.397E+02   -.283E+00 -.254E+01 -.283E+00   -.241E-02 0.686E-03 -.241E-02
   0.554E+01 0.554E+01 0.554E+01   -.567E+01 -.567E+01 -.567E+01   0.128E+00 0.128E+00 0.128E+00   -.416E-02 -.416E-02 -.416E-02
   0.217E+02 -.394E+02 -.394E+02   -.192E+02 0.397E+02 0.397E+02   -.254E+01 -.283E+00 -.283E+00   0.686E-03 -.241E-02 -.241E-02
   -.177E+03 -.185E+03 0.177E+03   0.177E+03 0.185E+03 -.177E+03   -.983E-01 0.473E+00 0.983E-01   0.122E-02 0.635E-03 -.122E-02
   0.191E+03 -.191E+03 0.196E+03   -.191E+03 0.191E+03 -.196E+03   0.771E-01 -.771E-01 -.263E+00   -.122E-02 0.122E-02 0.155E-02
   0.190E+03 -.190E+03 -.190E+03   -.190E+03 0.190E+03 0.190E+03   -.127E+00 0.127E+00 0.127E+00   0.163E-02 -.163E-02 -.163E-02
   -.196E+03 -.191E+03 -.191E+03   0.196E+03 0.191E+03 0.191E+03   0.263E+00 -.771E-01 -.771E-01   -.155E-02 0.122E-02 0.122E-02
   -.177E+03 0.177E+03 -.185E+03   0.177E+03 -.177E+03 0.185E+03   -.983E-01 0.983E-01 0.473E+00   0.122E-02 -.122E-02 0.635E-03
   0.191E+03 0.196E+03 -.191E+03   -.191E+03 -.196E+03 0.191E+03   0.771E-01 -.263E+00 -.771E-01   -.122E-02 0.155E-02 0.122E-02
   0.185E+03 0.177E+03 0.177E+03   -.185E+03 -.177E+03 -.177E+03   -.473E+00 0.983E-01 0.983E-01   -.635E-03 -.122E-02 -.122E-02
   -.221E+03 0.221E+03 0.221E+03   0.225E+03 -.225E+03 -.225E+03   -.342E+01 0.342E+01 0.342E+01   0.469E-03 -.469E-03 -.469E-03
   -.177E+03 -.177E+03 0.185E+03   0.177E+03 0.177E+03 -.185E+03   -.983E-01 -.983E-01 -.473E+00   0.122E-02 0.122E-02 -.635E-03
   -.191E+03 -.191E+03 -.196E+03   0.191E+03 0.191E+03 0.196E+03   -.771E-01 -.771E-01 0.263E+00   0.122E-02 0.122E-02 -.155E-02
   -.177E+03 0.185E+03 -.177E+03   0.177E+03 -.185E+03 0.177E+03   -.983E-01 -.473E+00 -.983E-01   0.122E-02 -.635E-03 0.122E-02
   -.191E+03 0.196E+03 0.191E+03   0.191E+03 -.196E+03 -.191E+03   -.771E-01 -.263E+00 0.771E-01   0.122E-02 0.155E-02 -.122E-02
   0.190E+03 0.190E+03 0.190E+03   -.190E+03 -.190E+03 -.190E+03   -.127E+00 -.127E+00 -.127E+00   0.163E-02 0.163E-02 0.163E-02
   0.221E+03 0.221E+03 -.221E+03   -.225E+03 -.225E+03 0.225E+03   0.342E+01 0.342E+01 -.342E+01   -.469E-03 -.469E-03 0.469E-03
   0.185E+03 -.177E+03 -.177E+03   -.185E+03 0.177E+03 0.177E+03   -.473E+00 -.983E-01 -.983E-01   -.635E-03 0.122E-02 0.122E-02
   0.196E+03 -.191E+03 0.191E+03   -.196E+03 0.191E+03 -.191E+03   -.263E+00 -.771E-01 0.771E-01   0.155E-02 0.122E-02 -.122E-02
   -.190E+03 -.190E+03 0.190E+03   0.190E+03 0.190E+03 -.190E+03   0.127E+00 0.127E+00 -.127E+00   -.163E-02 -.163E-02 0.163E-02
   -.191E+03 0.191E+03 0.196E+03   0.191E+03 -.191E+03 -.196E+03   -.771E-01 0.771E-01 -.263E+00   0.122E-02 -.122E-02 0.155E-02
   0.177E+03 0.177E+03 0.185E+03   -.177E+03 -.177E+03 -.185E+03   0.983E-01 0.983E-01 -.473E+00   -.122E-02 -.122E-02 -.635E-03
   0.221E+03 -.221E+03 0.221E+03   -.225E+03 0.225E+03 -.225E+03   0.342E+01 -.342E+01 0.342E+01   -.469E-03 0.469E-03 -.469E-03
   0.177E+03 -.185E+03 -.177E+03   -.177E+03 0.185E+03 0.177E+03   0.983E-01 0.473E+00 -.983E-01   -.122E-02 0.635E-03 0.122E-02
   0.196E+03 0.191E+03 -.191E+03   -.196E+03 -.191E+03 0.191E+03   -.263E+00 0.771E-01 -.771E-01   0.155E-02 -.122E-02 0.122E-02
   -.185E+03 0.177E+03 -.177E+03   0.185E+03 -.177E+03 0.177E+03   0.473E+00 0.983E-01 -.983E-01   0.635E-03 -.122E-02 0.122E-02
   -.191E+03 -.196E+03 -.191E+03   0.191E+03 0.196E+03 0.191E+03   -.771E-01 0.263E+00 -.771E-01   0.122E-02 -.155E-02 0.122E-02
   -.185E+03 -.177E+03 0.177E+03   0.185E+03 0.177E+03 -.177E+03   0.473E+00 -.983E-01 0.983E-01   0.635E-03 0.122E-02 -.122E-02
   0.177E+03 -.177E+03 -.185E+03   -.177E+03 0.177E+03 0.185E+03   0.983E-01 -.983E-01 0.473E+00   -.122E-02 0.122E-02 0.635E-03
   -.190E+03 0.190E+03 -.190E+03   0.190E+03 -.190E+03 0.190E+03   0.127E+00 -.127E+00 0.127E+00   -.163E-02 0.163E-02 -.163E-02
   0.177E+03 0.185E+03 0.177E+03   -.177E+03 -.185E+03 -.177E+03   0.983E-01 -.473E+00 0.983E-01   -.122E-02 -.635E-03 -.122E-02
   -.221E+03 -.221E+03 -.221E+03   0.225E+03 0.225E+03 0.225E+03   -.342E+01 -.342E+01 -.342E+01   0.469E-03 0.469E-03 0.469E-03
   -.196E+03 0.191E+03 0.191E+03   0.196E+03 -.191E+03 -.191E+03   0.263E+00 0.771E-01 0.771E-01   -.155E-02 -.122E-02 -.122E-02
   0.191E+03 0.191E+03 -.196E+03   -.191E+03 -.191E+03 0.196E+03   0.771E-01 0.771E-01 0.263E+00   -.122E-02 -.122E-02 -.155E-02
   0.191E+03 -.196E+03 0.191E+03   -.191E+03 0.196E+03 -.191E+03   0.771E-01 0.263E+00 0.771E-01   -.122E-02 -.155E-02 -.122E-02
 -----------------------------------------------------------------------------------------------
   -.122E-05 -.122E-05 -.167E-06   -.853E-12 0.568E-13 -.171E-12   0.140E-14 0.133E-14 0.458E-15   0.158E-10 0.650E-11 0.176E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.00000     -0.00000         0.000000      0.000000      0.000000
      2.38733      7.18869      7.18869        -0.014674     -0.014674     -0.014674
      4.80136      0.00000      4.80136         0.000000      0.000000      0.000000
      4.80136      4.80136     -0.00000         0.000000      0.000000      0.000000
      7.21540      2.41404      7.18869         0.014674      0.014674     -0.014674
      7.21540      7.18869      2.41404         0.014674     -0.014674      0.014674
      2.38733      2.41404      2.41404        -0.014674      0.014674      0.014674
      1.21776      1.21791      6.01912         0.028730     -0.035643      0.028730
      8.38496      8.38482      6.01912        -0.028730      0.035643      0.028730
      3.60119      1.20017      8.40255         0.006609     -0.006609      0.006609
      6.00154      8.40255      8.40255        -0.006609      0.006609      0.006609
      1.21776      3.58360      8.38482         0.028730     -0.028730      0.035643
      8.38496      6.01912      8.38482        -0.028730      0.028730      0.035643
      3.58345      3.58360      6.01912         0.035643     -0.028730      0.028730
      6.01927      6.01912      6.01912        -0.035643      0.028730      0.028730
      3.60119      8.40255      1.20017         0.006609      0.006609     -0.006609
      3.58345      6.01912      3.58360         0.035643      0.028730     -0.028730
      1.21776      6.01912      1.21791         0.028730      0.028730     -0.035643
      1.21776      8.38482      3.58360         0.028730      0.035643     -0.028730
      8.38496      3.58360      1.21791        -0.028730     -0.028730     -0.035643
      8.38496      1.21791      3.58360        -0.028730     -0.035643     -0.028730
      6.00154      1.20017      1.20017        -0.006609     -0.006609     -0.006609
      6.01927      3.58360      3.58360        -0.035643     -0.028730     -0.028730
      1.06266      1.09091      3.73870        -0.011543     -0.018367      0.011543
      6.13204      8.27205      6.13958        -0.021508      0.021508      0.004324
      3.72529      1.07607      1.07607         0.001740     -0.001740     -0.001740
      8.26451      8.27205      8.27205        -0.004324      0.021508      0.021508
      1.06266      3.73870      1.09091        -0.011543      0.011543     -0.018367
      6.13204      6.13958      8.27205        -0.021508      0.004324      0.021508
      3.71045      3.73870      3.73870         0.018367      0.011543      0.011543
      8.24610      6.15799      6.15799        -0.002551      0.002551      0.002551
      1.06266      5.86402      8.51181        -0.011543     -0.011543      0.018367
      3.47068      8.27205      3.46314         0.021508      0.021508     -0.004324
      1.06266      8.51181      5.86402        -0.011543      0.018367     -0.011543
      3.47068      6.13958      1.33068         0.021508      0.004324     -0.021508
      3.72529      8.52665      8.52665         0.001740      0.001740      0.001740
      1.35663      6.15799      3.44473         0.002551      0.002551     -0.002551
      3.71045      5.86402      5.86402         0.018367     -0.011543     -0.011543
      1.33822      8.27205      1.33068         0.004324      0.021508     -0.021508
      5.87743      1.07607      8.52665        -0.001740     -0.001740      0.001740
      3.47068      1.33068      6.13958         0.021508     -0.021508      0.004324
      8.54007      3.73870      8.51181         0.011543      0.011543      0.018367
      1.35663      3.44473      6.15799         0.002551     -0.002551      0.002551
      8.54007      1.09091      5.86402         0.011543     -0.018367     -0.011543
      1.33822      1.33068      8.27205         0.004324     -0.021508      0.021508
      5.89227      3.73870      5.86402        -0.018367      0.011543     -0.011543
      3.47068      3.46314      8.27205         0.021508     -0.004324      0.021508
      5.89227      5.86402      3.73870        -0.018367     -0.011543      0.011543
      8.54007      5.86402      1.09091         0.011543     -0.011543     -0.018367
      5.87743      8.52665      1.07607        -0.001740      0.001740     -0.001740
      8.54007      8.51181      3.73870         0.011543      0.018367      0.011543
      8.24610      3.44473      3.44473        -0.002551     -0.002551     -0.002551
      8.26451      1.33068      1.33068        -0.004324     -0.021508     -0.021508
      6.13204      1.33068      3.46314        -0.021508     -0.021508     -0.004324
      6.13204      3.46314      1.33068        -0.021508     -0.004324     -0.021508
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -300.26860734 eV

  energy  without entropy=     -300.26860734  energy(sigma->0) =     -300.26860734
 
 d Force = 0.7587557E-02[ 0.547E-02, 0.970E-02]  d Energy = 0.7586313E-02 0.124E-05
 d Force =-0.1730764E+01[-0.177E+01,-0.169E+01]  d Ewald  =-0.1730823E+01 0.591E-04


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


    POTLOK:  cpu time    0.1015: real time    0.1022


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.007586  1 .order   -0.007588   -0.009702   -0.005473
  (g-gl).g = 0.733E-02      g.g   = 0.748E-02  gl.gl    = 0.169E-01
 g(Force)  = 0.748E-02   g(Stress)= 0.000E+00 ortho     = 0.166E-03
 gamma     =   0.43448
 trial     =   1.28540
 opt step  =   2.94863  (harmonic =   2.94863) maximal distance =0.00837563
 next E    =  -300.272149   (d E  =  -0.01113)


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


    WAVPRE:  cpu time    0.0201: real time    0.0218
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.9068: real time    0.9131
     LOOP+:  cpu time  105.0271: real time  105.7347


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


    POTLOK:  cpu time    0.0946: real time    0.1070
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   12.0915: real time   12.1708
 BZINTS: Fermi energy:  6.978820;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.524550
       DOS:  cpu time    0.0054: real time    0.0054
    CHARGE:  cpu time    0.5135: real time    0.5170
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   12.7201: real time   12.8154

 eigenvalue-minimisations  :  7776
 total energy-change (2. order) : 0.1382593E+00  (-0.2967101E+00)
 number of electron     452.9999927 magnetization       0.0024324
 augmentation part      131.9960750 magnetization       0.0017510

 Broyden mixing:
  rms(total) = 0.99790E-01    rms(broyden)= 0.99102E-01
  rms(prec ) = 0.10491E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29643.05147483
  -Hartree energ DENC   =    -22788.80211311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.36262473
  PAW double counting   =     63301.78320316   -66145.55345436
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.87512124
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.13035359 eV

  energy without entropy =     -300.13035359  energy(sigma->0) =     -300.13035359


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




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


    POTLOK:  cpu time    0.0916: real time    0.0979
    SETDIJ:  cpu time    0.0129: real time    0.0129
     EDDAV:  cpu time    8.8402: real time    8.8978
 BZINTS: Fermi energy:  6.976303;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523786
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5145: real time    0.5179
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    9.4665: real time    9.5338

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.1376527E+00  (-0.1411853E+00)
 number of electron     452.9999927 magnetization       0.0023403
 augmentation part      132.0251779 magnetization       0.0016802

 Broyden mixing:
  rms(total) = 0.46571E-01    rms(broyden)= 0.46511E-01
  rms(prec ) = 0.51543E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7481
  0.7481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29643.05147483
  -Hartree energ DENC   =    -22788.22850136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.34813127
  PAW double counting   =     63321.23117171   -66164.89304322
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.68027195
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.26800631 eV

  energy without entropy =     -300.26800631  energy(sigma->0) =     -300.26800631


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




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


    POTLOK:  cpu time    0.0961: real time    0.0969
    SETDIJ:  cpu time    0.0131: real time    0.0132
     EDDAV:  cpu time   11.1849: real time   11.2580
 BZINTS: Fermi energy:  6.982152;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526625
       DOS:  cpu time    0.0045: real time    0.0046
    CHARGE:  cpu time    0.5135: real time    0.5169
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   11.8145: real time   11.8919

 eigenvalue-minimisations  :  7008
 total energy-change (2. order) :-0.5382206E-02  (-0.3687913E-02)
 number of electron     452.9999927 magnetization       0.0022937
 augmentation part      131.9716489 magnetization       0.0016622

 Broyden mixing:
  rms(total) = 0.38891E-01    rms(broyden)= 0.38882E-01
  rms(prec ) = 0.46455E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6391
  0.6391  0.6391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29643.05147483
  -Hartree energ DENC   =    -22789.57247148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.38682545
  PAW double counting   =     63318.76723409   -66162.68128566
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.12819815
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27338851 eV

  energy without entropy =     -300.27338851  energy(sigma->0) =     -300.27338851


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




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


    POTLOK:  cpu time    0.0990: real time    0.1021
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.8590: real time   10.9282
 BZINTS: Fermi energy:  6.975811;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.521568
       DOS:  cpu time    0.0050: real time    0.0050
    CHARGE:  cpu time    0.5128: real time    0.5165
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   11.4913: real time   11.5673

 eigenvalue-minimisations  :  6816
 total energy-change (2. order) : 0.3322512E-02  (-0.7258639E-03)
 number of electron     452.9999927 magnetization       0.0021828
 augmentation part      132.0154074 magnetization       0.0015543

 Broyden mixing:
  rms(total) = 0.43733E-01    rms(broyden)= 0.43715E-01
  rms(prec ) = 0.58425E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7521
  1.0357  1.0357  0.1850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29643.05147483
  -Hartree energ DENC   =    -22788.38386413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.35235468
  PAW double counting   =     63316.02221218   -66159.71764817
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.49762781
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27006600 eV

  energy without entropy =     -300.27006600  energy(sigma->0) =     -300.27006600


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




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


    POTLOK:  cpu time    0.0930: real time    0.0973
    SETDIJ:  cpu time    0.0128: real time    0.0128
     EDDAV:  cpu time   10.4773: real time   10.5522
 BZINTS: Fermi energy:  6.974720;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.525243
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.5152: real time    0.5184
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   11.1056: real time   11.1882

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) :-0.2800232E-02  (-0.3721567E-03)
 number of electron     452.9999927 magnetization       0.0020547
 augmentation part      132.0581981 magnetization       0.0014625

 Broyden mixing:
  rms(total) = 0.27102E-01    rms(broyden)= 0.27087E-01
  rms(prec ) = 0.33813E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8075
  1.3178  1.3178  0.4264  0.1682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29643.05147483
  -Hartree energ DENC   =    -22787.37062232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.32247914
  PAW double counting   =     63311.37738095   -66154.86805870
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4363.68855254
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27286624 eV

  energy without entropy =     -300.27286624  energy(sigma->0) =     -300.27286624


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




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


    POTLOK:  cpu time    0.0909: real time    0.0966
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.1933: real time   10.2587
 BZINTS: Fermi energy:  6.980629;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.525049
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5198: real time    0.5231
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time   10.8244: real time   10.8989

 eigenvalue-minimisations  :  6336
 total energy-change (2. order) : 0.8225522E-03  (-0.1119534E-03)
 number of electron     452.9999927 magnetization       0.0018464
 augmentation part      131.9848686 magnetization       0.0012908

 Broyden mixing:
  rms(total) = 0.11272E-01    rms(broyden)= 0.11266E-01
  rms(prec ) = 0.12814E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9731
  2.4638  1.0562  0.8551  0.3225  0.1678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29643.05147483
  -Hartree energ DENC   =    -22789.35133131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37845600
  PAW double counting   =     63311.23992633   -66155.07134158
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.42226036
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27204368 eV

  energy without entropy =     -300.27204368  energy(sigma->0) =     -300.27204368


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.0960
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   11.5986: real time   11.6738
 BZINTS: Fermi energy:  6.979209;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.524989
       DOS:  cpu time    0.0044: real time    0.0045
    CHARGE:  cpu time    0.5165: real time    0.5197
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   12.2284: real time   12.3098

 eigenvalue-minimisations  :  7344
 total energy-change (2. order) :-0.5652726E-04  (-0.2458796E-04)
 number of electron     452.9999927 magnetization       0.0017492
 augmentation part      132.0017011 magnetization       0.0012495

 Broyden mixing:
  rms(total) = 0.34614E-02    rms(broyden)= 0.34612E-02
  rms(prec ) = 0.39841E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9497
  2.4521  1.0083  0.8741  0.8741  0.3219  0.1678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29643.05147483
  -Hartree energ DENC   =    -22788.87703613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.36485468
  PAW double counting   =     63307.87898682   -66151.63425944
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.95915336
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27210021 eV

  energy without entropy =     -300.27210021  energy(sigma->0) =     -300.27210021


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




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


    POTLOK:  cpu time    0.0951: real time    0.0969
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    9.4807: real time    9.5401
 BZINTS: Fermi energy:  6.978980;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.524877
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5197: real time    0.5231
    MIXING:  cpu time    0.0030: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time   10.1163: real time   10.1811

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) : 0.7953295E-04  (-0.4954959E-05)
 number of electron     452.9999927 magnetization       0.0015922
 augmentation part      132.0047321 magnetization       0.0011176

 Broyden mixing:
  rms(total) = 0.25043E-02    rms(broyden)= 0.25041E-02
  rms(prec ) = 0.26708E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0495
  2.4170  1.3613  1.3613  0.9906  0.7252  0.3234  0.1678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29643.05147483
  -Hartree energ DENC   =    -22788.82526223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.36442546
  PAW double counting   =     63306.39744247   -66150.14553503
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.01759858
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27202068 eV

  energy without entropy =     -300.27202068  energy(sigma->0) =     -300.27202068


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.0963
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    6.5792: real time    6.6212
 BZINTS: Fermi energy:  6.979067;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.524871
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5140: real time    0.5173
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    7.2040: real time    7.2555

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) : 0.1017164E-04  (-0.6265535E-06)
 number of electron     452.9999927 magnetization       0.0014503
 augmentation part      132.0034925 magnetization       0.0010196

 Broyden mixing:
  rms(total) = 0.97087E-03    rms(broyden)= 0.97084E-03
  rms(prec ) = 0.10797E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1273
  2.5422  1.5833  1.5833  1.0125  0.9031  0.9031  0.1678  0.3233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29643.05147483
  -Hartree energ DENC   =    -22788.85093677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.36584271
  PAW double counting   =     63306.20141208   -66149.96046546
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.98237031
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27201051 eV

  energy without entropy =     -300.27201051  energy(sigma->0) =     -300.27201051


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0924: real time    0.0968
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    5.8721: real time    5.9103
 BZINTS: Fermi energy:  6.979050;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.524839
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5158: real time    0.5193
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    6.5008: real time    6.5469

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.2504063E-04  (-0.2277017E-06)
 number of electron     452.9999927 magnetization       0.0013878
 augmentation part      132.0034591 magnetization       0.0009955

 Broyden mixing:
  rms(total) = 0.25581E-03    rms(broyden)= 0.25558E-03
  rms(prec ) = 0.28073E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0817
  2.5439  1.6453  1.4261  1.0038  1.0038  0.1678  0.3233  0.9461  0.6750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29643.05147483
  -Hartree energ DENC   =    -22788.85250858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.36552804
  PAW double counting   =     63306.52318858   -66150.27953645
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.98316428
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27198547 eV

  energy without entropy =     -300.27198547  energy(sigma->0) =     -300.27198547


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0909: real time    0.0962
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    5.8507: real time    5.8875
 BZINTS: Fermi energy:  6.979069;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.524842
       DOS:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    5.9593: real time    6.0015

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.1565910E-05  (-0.4531383E-07)
 number of electron     452.9999927 magnetization       0.0013878
 augmentation part      132.0034591 magnetization       0.0009955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29643.05147483
  -Hartree energ DENC   =    -22788.85632348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.36569281
  PAW double counting   =     63306.63504900   -66150.39376396
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.97714863
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27198703 eV

  energy without entropy =     -300.27198703  energy(sigma->0) =     -300.27198703


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




 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 -74.4896       2 -74.3571       3 -74.4896       4 -74.4896       5 -74.3571
       6 -74.3571       7 -74.3571       8 -66.5710       9 -66.5710      10 -66.5714
      11 -66.5714      12 -66.5710      13 -66.5710      14 -66.5710      15 -66.5710
      16 -66.5714      17 -66.5710      18 -66.5710      19 -66.5710      20 -66.5710
      21 -66.5710      22 -66.5714      23 -66.5710      24 -85.4087      25 -85.6214
      26 -85.5298      27 -85.6214      28 -85.4087      29 -85.6214      30 -85.4087
      31 -85.0914      32 -85.4087      33 -85.6214      34 -85.4087      35 -85.6214
      36 -85.5298      37 -85.0914      38 -85.4087      39 -85.6214      40 -85.5298
      41 -85.6214      42 -85.4087      43 -85.0914      44 -85.4087      45 -85.6214
      46 -85.4087      47 -85.6214      48 -85.4087      49 -85.4087      50 -85.5298
      51 -85.4087      52 -85.0914      53 -85.6214      54 -85.6214      55 -85.6214
 
 
 
 E-fermi :   6.9791     XC(G=0): -10.6671     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6277      1.00000
      2     -51.6247      1.00000
      3     -51.6247      1.00000
      4     -51.6247      1.00000
      5     -51.6240      1.00000
      6     -51.6240      1.00000
      7     -51.6210      1.00000
      8     -51.6210      1.00000
      9     -51.6210      1.00000
     10     -51.6210      1.00000
     11     -51.6210      1.00000
     12     -51.6210      1.00000
     13     -51.6087      1.00000
     14     -51.6087      1.00000
     15     -51.6083      1.00000
     16     -51.6083      1.00000
     17     -51.6083      1.00000
     18     -51.6081      1.00000
     19     -51.6081      1.00000
     20     -51.6081      1.00000
     21     -51.6073      1.00000
     22     -51.6066      1.00000
     23     -51.6066      1.00000
     24     -51.6066      1.00000
     25     -51.5940      1.00000
     26     -51.5940      1.00000
     27     -51.5940      1.00000
     28     -51.5938      1.00000
     29     -51.5938      1.00000
     30     -51.5925      1.00000
     31     -51.5925      1.00000
     32     -51.5925      1.00000
     33     -51.5911      1.00000
     34     -51.5869      1.00000
     35     -51.5869      1.00000
     36     -51.5869      1.00000
     37     -51.5587      1.00000
     38     -51.5586      1.00000
     39     -51.5586      1.00000
     40     -51.5586      1.00000
     41     -51.5581      1.00000
     42     -51.5581      1.00000
     43     -51.5575      1.00000
     44     -51.5575      1.00000
     45     -51.5575      1.00000
     46     -51.5572      1.00000
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    325      15.0066      0.00000
    326      15.1681      0.00000
    327      15.1681      0.00000
    328      15.2024      0.00000
    329      15.2933      0.00000
    330      15.2972      0.00000
    331      15.3341      0.00000
    332      15.3341      0.00000
    333      15.4286      0.00000
    334      15.4796      0.00000
    335      15.5056      0.00000
    336      15.5124      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6264      1.00000
      2     -51.6264      1.00000
      3     -51.6263      1.00000
      4     -51.6247      1.00000
      5     -51.6225      1.00000
      6     -51.6225      1.00000
      7     -51.6222      1.00000
      8     -51.6212      1.00000
      9     -51.6211      1.00000
     10     -51.6211      1.00000
     11     -51.6208      1.00000
     12     -51.6208      1.00000
     13     -51.6086      1.00000
     14     -51.6086      1.00000
     15     -51.6085      1.00000
     16     -51.6085      1.00000
     17     -51.6084      1.00000
     18     -51.6084      1.00000
     19     -51.6079      1.00000
     20     -51.6077      1.00000
     21     -51.6071      1.00000
     22     -51.6071      1.00000
     23     -51.6067      1.00000
     24     -51.6065      1.00000
     25     -51.5940      1.00000
     26     -51.5940      1.00000
     27     -51.5940      1.00000
     28     -51.5938      1.00000
     29     -51.5938      1.00000
     30     -51.5925      1.00000
     31     -51.5925      1.00000
     32     -51.5925      1.00000
     33     -51.5910      1.00000
     34     -51.5869      1.00000
     35     -51.5869      1.00000
     36     -51.5869      1.00000
     37     -51.5589      1.00000
     38     -51.5586      1.00000
     39     -51.5584      1.00000
     40     -51.5584      1.00000
     41     -51.5583      1.00000
     42     -51.5582      1.00000
     43     -51.5575      1.00000
     44     -51.5575      1.00000
     45     -51.5575      1.00000
     46     -51.5572      1.00000
     47     -51.5572      1.00000
     48     -51.5572      1.00000
     49      -8.3774      1.00000
     50      -8.3104      1.00000
     51      -8.3104      1.00000
     52      -8.2364      1.00000
     53      -7.5214      1.00000
     54      -7.5214      1.00000
     55      -7.5081      1.00000
     56      -7.4736      1.00000
     57      -7.0976      1.00000
     58      -7.0976      1.00000
     59      -7.0853      1.00000
     60      -6.8845      1.00000
     61      -6.6253      1.00000
     62      -6.6253      1.00000
     63      -6.6234      1.00000
     64      -6.6158      1.00000
     65      -6.6091      1.00000
     66      -6.5986      1.00000
     67      -6.5395      1.00000
     68      -6.5395      1.00000
     69      -6.4305      1.00000
     70      -6.4305      1.00000
     71      -6.3694      1.00000
     72      -6.3541      1.00000
     73      -6.3291      1.00000
     74      -6.3121      1.00000
     75      -6.2441      1.00000
     76      -6.2441      1.00000
     77      -5.9301      1.00000
     78      -5.9056      1.00000
     79      -5.9056      1.00000
     80      -5.8405      1.00000
     81      -0.7416      1.00000
     82      -0.7416      1.00000
     83      -0.7285      1.00000
     84      -0.5402      1.00000
     85      -0.2955      1.00000
     86      -0.2807      1.00000
     87      -0.2807      1.00000
     88       0.2830      1.00000
     89       0.3191      1.00000
     90       0.3230      1.00000
     91       0.3230      1.00000
     92       0.4185      1.00000
     93       0.6254      1.00000
     94       0.6790      1.00000
     95       0.7274      1.00000
     96       0.7274      1.00000
     97       0.8456      1.00000
     98       0.9420      1.00000
     99       0.9420      1.00000
    100       0.9604      1.00000
    101       1.1367      1.00000
    102       1.1512      1.00000
    103       1.1512      1.00000
    104       1.1606      1.00000
    105       1.2023      1.00000
    106       1.2023      1.00000
    107       1.3068      1.00000
    108       1.3180      1.00000
    109       1.3180      1.00000
    110       1.3210      1.00000
    111       1.4434      1.00000
    112       1.6022      1.00000
    113       1.9564      1.00000
    114       1.9564      1.00000
    115       1.9717      1.00000
    116       1.9849      1.00000
    117       2.0133      1.00000
    118       2.0248      1.00000
    119       2.0248      1.00000
    120       2.1563      1.00000
    121       2.2980      1.00000
    122       2.2980      1.00000
    123       2.3145      1.00000
    124       2.4821      1.00000
    125       2.5155      1.00000
    126       2.5499      1.00000
    127       2.5806      1.00000
    128       2.5806      1.00000
    129       2.6075      1.00000
    130       2.6915      1.00000
    131       2.6915      1.00000
    132       2.6961      1.00000
    133       2.7284      1.00000
    134       2.7289      1.00000
    135       2.7289      1.00000
    136       2.7305      1.00000
    137       2.7433      1.00000
    138       2.7549      1.00000
    139       2.7864      1.00000
    140       2.7876      1.00000
    141       2.7876      1.00000
    142       2.8675      1.00000
    143       2.9049      1.00000
    144       2.9049      1.00000
    145       2.9532      1.00000
    146       2.9532      1.00000
    147       3.0400      1.00000
    148       3.0582      1.00000
    149       3.1045      1.00000
    150       3.1185      1.00000
    151       3.2125      1.00000
    152       3.2125      1.00000
    153       3.2994      1.00000
    154       3.4330      1.00000
    155       3.4330      1.00000
    156       3.6738      1.00000
    157       3.7343      1.00000
    158       3.7343      1.00000
    159       3.8872      1.00000
    160       3.9160      1.00000
    161       3.9362      1.00000
    162       4.0383      1.00000
    163       4.0383      1.00000
    164       4.0851      1.00000
    165       4.1451      1.00000
    166       4.1783      1.00000
    167       4.1783      1.00000
    168       4.2425      1.00000
    169       4.2734      1.00000
    170       4.3169      1.00000
    171       4.3714      1.00000
    172       4.3714      1.00000
    173       4.8745      1.00000
    174       4.8951      1.00000
    175       4.9031      1.00000
    176       4.9031      1.00000
    177       5.2039      1.00000
    178       5.2240      1.00000
    179       5.2458      1.00000
    180       5.2458      1.00000
    181       5.2514      1.00000
    182       5.3241      1.00000
    183       5.3241      1.00000
    184       5.4109      1.00000
    185       5.4160      1.00000
    186       5.4742      1.00000
    187       5.4767      1.00000
    188       5.4767      1.00000
    189       5.5741      1.00000
    190       5.5866      1.00000
    191       5.5866      1.00000
    192       5.5946      1.00000
    193       5.5994      1.00000
    194       5.6200      1.00000
    195       5.6200      1.00000
    196       5.6335      1.00000
    197       5.6616      1.00000
    198       5.6618      1.00000
    199       5.6643      1.00000
    200       5.6643      1.00000
    201       5.6800      1.00000
    202       5.6883      1.00000
    203       5.6883      1.00000
    204       5.6979      1.00000
    205       5.7020      1.00000
    206       5.7133      1.00000
    207       5.7228      1.00000
    208       5.7228      1.00000
    209       5.7577      1.00000
    210       5.8798      1.00000
    211       5.9139      1.00000
    212       5.9200      1.00000
    213       5.9200      1.00000
    214       5.9426      1.00000
    215       5.9426      1.00000
    216       5.9743      1.00000
    217       6.0133      1.00000
    218       6.0133      1.00000
    219       6.0273      1.00000
    220       6.0549      1.00000
    221       6.2135      1.00000
    222       6.2135      1.00000
    223       6.2477      1.00000
    224       6.4045      1.00000
    225       7.1201      0.31591
    226       7.1737      0.11768
    227       7.1737      0.11768
    228       7.2125     -0.02865
    229       7.2219      0.00493
    230       7.2219      0.00604
    231       7.3710     -0.02819
    232       7.3969     -0.01749
    233       7.4400     -0.00249
    234       7.4738     -0.00183
    235       7.4738     -0.00173
    236       7.5003      0.00000
    237       7.5910      0.00000
    238       7.5940      0.00000
    239       7.5940      0.00000
    240       7.5955      0.00000
    241       7.6821      0.00000
    242       7.6844      0.00000
    243       7.7072      0.00000
    244       7.7072      0.00000
    245       7.7210      0.00000
    246       7.7305      0.00000
    247       7.7305      0.00000
    248       7.7468      0.00000
    249       7.8114      0.00000
    250       7.8859      0.00000
    251       7.8859      0.00000
    252       8.0268      0.00000
    253       8.0565      0.00000
    254       8.0745      0.00000
    255       8.2763      0.00000
    256       8.2763      0.00000
    257      10.0262      0.00000
    258      10.0262      0.00000
    259      10.1159      0.00000
    260      10.1358      0.00000
    261      10.2797      0.00000
    262      10.2797      0.00000
    263      10.4356      0.00000
    264      10.4731      0.00000
    265      10.6027      0.00000
    266      10.6821      0.00000
    267      10.7360      0.00000
    268      10.7360      0.00000
    269      10.9034      0.00000
    270      10.9927      0.00000
    271      11.1165      0.00000
    272      11.1165      0.00000
    273      11.2727      0.00000
    274      11.2727      0.00000
    275      11.5112      0.00000
    276      11.8583      0.00000
    277      11.9105      0.00000
    278      12.1225      0.00000
    279      12.1225      0.00000
    280      12.3116      0.00000
    281      12.3116      0.00000
    282      12.3394      0.00000
    283      12.5528      0.00000
    284      12.6337      0.00000
    285      12.8140      0.00000
    286      12.8477      0.00000
    287      12.8477      0.00000
    288      12.8815      0.00000
    289      12.8815      0.00000
    290      12.8982      0.00000
    291      12.9484      0.00000
    292      13.0447      0.00000
    293      13.1498      0.00000
    294      13.1924      0.00000
    295      13.2853      0.00000
    296      13.3438      0.00000
    297      13.3438      0.00000
    298      13.3892      0.00000
    299      13.3892      0.00000
    300      13.3992      0.00000
    301      13.4554      0.00000
    302      13.4554      0.00000
    303      13.4728      0.00000
    304      13.5583      0.00000
    305      13.6878      0.00000
    306      13.6878      0.00000
    307      13.8027      0.00000
    308      13.8031      0.00000
    309      13.8184      0.00000
    310      13.8184      0.00000
    311      13.9435      0.00000
    312      14.0884      0.00000
    313      14.3401      0.00000
    314      14.3401      0.00000
    315      14.3611      0.00000
    316      14.5843      0.00000
    317      14.5843      0.00000
    318      14.7013      0.00000
    319      14.9168      0.00000
    320      14.9388      0.00000
    321      15.0247      0.00000
    322      15.0247      0.00000
    323      15.1229      0.00000
    324      15.1421      0.00000
    325      15.1421      0.00000
    326      15.1978      0.00000
    327      15.2816      0.00000
    328      15.2816      0.00000
    329      15.3809      0.00000
    330      15.4272      0.00000
    331      15.5253      0.00000
    332      15.5406      0.00000
    333      15.5904      0.00000
    334      15.5904      0.00000
    335      15.6857      0.00000
    336      15.7956      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6264      1.00000
      2     -51.6264      1.00000
      3     -51.6264      1.00000
      4     -51.6244      1.00000
      5     -51.6224      1.00000
      6     -51.6224      1.00000
      7     -51.6224      1.00000
      8     -51.6212      1.00000
      9     -51.6212      1.00000
     10     -51.6212      1.00000
     11     -51.6208      1.00000
     12     -51.6208      1.00000
     13     -51.6086      1.00000
     14     -51.6086      1.00000
     15     -51.6086      1.00000
     16     -51.6085      1.00000
     17     -51.6085      1.00000
     18     -51.6085      1.00000
     19     -51.6077      1.00000
     20     -51.6077      1.00000
     21     -51.6071      1.00000
     22     -51.6071      1.00000
     23     -51.6071      1.00000
     24     -51.6063      1.00000
     25     -51.5940      1.00000
     26     -51.5940      1.00000
     27     -51.5940      1.00000
     28     -51.5938      1.00000
     29     -51.5938      1.00000
     30     -51.5925      1.00000
     31     -51.5925      1.00000
     32     -51.5925      1.00000
     33     -51.5910      1.00000
     34     -51.5869      1.00000
     35     -51.5869      1.00000
     36     -51.5869      1.00000
     37     -51.5589      1.00000
     38     -51.5584      1.00000
     39     -51.5584      1.00000
     40     -51.5584      1.00000
     41     -51.5583      1.00000
     42     -51.5583      1.00000
     43     -51.5575      1.00000
     44     -51.5575      1.00000
     45     -51.5575      1.00000
     46     -51.5572      1.00000
     47     -51.5572      1.00000
     48     -51.5572      1.00000
     49      -8.2866      1.00000
     50      -8.2353      1.00000
     51      -8.2353      1.00000
     52      -8.2353      1.00000
     53      -7.7718      1.00000
     54      -7.7718      1.00000
     55      -7.7718      1.00000
     56      -7.5527      1.00000
     57      -6.8166      1.00000
     58      -6.8166      1.00000
     59      -6.8166      1.00000
     60      -6.7416      1.00000
     61      -6.6168      1.00000
     62      -6.6168      1.00000
     63      -6.6002      1.00000
     64      -6.6002      1.00000
     65      -6.6002      1.00000
     66      -6.5552      1.00000
     67      -6.5552      1.00000
     68      -6.5552      1.00000
     69      -6.4318      1.00000
     70      -6.4318      1.00000
     71      -6.4318      1.00000
     72      -6.3850      1.00000
     73      -6.3850      1.00000
     74      -6.3401      1.00000
     75      -6.3401      1.00000
     76      -6.3401      1.00000
     77      -5.9237      1.00000
     78      -5.9237      1.00000
     79      -5.9237      1.00000
     80      -5.8880      1.00000
     81      -0.6487      1.00000
     82      -0.6487      1.00000
     83      -0.6487      1.00000
     84      -0.5560      1.00000
     85      -0.3864      1.00000
     86      -0.3864      1.00000
     87      -0.3864      1.00000
     88       0.3956      1.00000
     89       0.4736      1.00000
     90       0.4736      1.00000
     91       0.4736      1.00000
     92       0.4749      1.00000
     93       0.4749      1.00000
     94       0.4749      1.00000
     95       0.5563      1.00000
     96       0.5563      1.00000
     97       0.9261      1.00000
     98       0.9261      1.00000
     99       0.9873      1.00000
    100       0.9873      1.00000
    101       0.9873      1.00000
    102       1.0593      1.00000
    103       1.0593      1.00000
    104       1.0593      1.00000
    105       1.2138      1.00000
    106       1.2138      1.00000
    107       1.2138      1.00000
    108       1.3476      1.00000
    109       1.7283      1.00000
    110       1.7283      1.00000
    111       1.7283      1.00000
    112       1.8469      1.00000
    113       1.9037      1.00000
    114       1.9037      1.00000
    115       1.9037      1.00000
    116       1.9769      1.00000
    117       1.9769      1.00000
    118       1.9980      1.00000
    119       1.9980      1.00000
    120       1.9980      1.00000
    121       2.3355      1.00000
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    123       2.3355      1.00000
    124       2.4477      1.00000
    125       2.4477      1.00000
    126       2.4477      1.00000
    127       2.5454      1.00000
    128       2.5454      1.00000
    129       2.5735      1.00000
    130       2.5753      1.00000
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    132       2.5753      1.00000
    133       2.5990      1.00000
    134       2.5990      1.00000
    135       2.5990      1.00000
    136       2.6328      1.00000
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    138       2.6367      1.00000
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    140       2.6367      1.00000
    141       2.7972      1.00000
    142       2.8900      1.00000
    143       2.8900      1.00000
    144       2.8900      1.00000
    145       2.9624      1.00000
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    148       3.0504      1.00000
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    150       3.0634      1.00000
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    153       3.4269      1.00000
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    156       3.5631      1.00000
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    162       4.0706      1.00000
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    165       4.4809      1.00000
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    169       4.8424      1.00000
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    172       4.9380      1.00000
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    174       4.9707      1.00000
    175       4.9707      1.00000
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    177       5.1603      1.00000
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    179       5.2114      1.00000
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    182       5.2139      1.00000
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    184       5.2139      1.00000
    185       5.3432      1.00000
    186       5.3432      1.00000
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    188       5.3504      1.00000
    189       5.5428      1.00000
    190       5.5428      1.00000
    191       5.5428      1.00000
    192       5.5756      1.00000
    193       5.5756      1.00000
    194       5.5756      1.00000
    195       5.6082      1.00000
    196       5.6316      1.00000
    197       5.6316      1.00000
    198       5.6445      1.00000
    199       5.6445      1.00000
    200       5.6445      1.00000
    201       5.6548      1.00000
    202       5.6564      1.00000
    203       5.6564      1.00000
    204       5.6564      1.00000
    205       5.7668      1.00000
    206       5.7668      1.00000
    207       5.7725      1.00000
    208       5.7725      1.00000
    209       5.7725      1.00000
    210       5.9154      1.00000
    211       5.9154      1.00000
    212       5.9154      1.00000
    213       5.9210      1.00000
    214       5.9210      1.00000
    215       5.9210      1.00000
    216       5.9553      1.00000
    217       5.9553      1.00000
    218       5.9553      1.00000
    219       6.0496      1.00000
    220       6.0496      1.00000
    221       6.0496      1.00000
    222       6.0603      1.00000
    223       6.0603      1.00000
    224       6.1027      1.00000
    225       7.0889      0.29716
    226       7.0889      0.22744
    227       7.0889      0.22744
    228       7.3197     -0.07943
    229       7.3197     -0.02848
    230       7.3197     -0.02685
    231       7.3779     -0.02880
    232       7.4608     -0.02788
    233       7.4608     -0.00279
    234       7.4608     -0.00195
    235       7.4832     -0.00203
    236       7.4832      0.00000
    237       7.5556      0.00000
    238       7.5556      0.00000
    239       7.5601      0.00000
    240       7.5601      0.00000
    241       7.5601      0.00000
    242       7.7652      0.00000
    243       7.7652      0.00000
    244       7.7652      0.00000
    245       7.8539      0.00000
    246       7.9444      0.00000
    247       7.9444      0.00000
    248       7.9444      0.00000
    249       8.1101      0.00000
    250       8.1101      0.00000
    251       8.1398      0.00000
    252       8.1398      0.00000
    253       8.1398      0.00000
    254       8.3681      0.00000
    255       8.3681      0.00000
    256       8.3681      0.00000
    257       9.5116      0.00000
    258       9.5116      0.00000
    259       9.5116      0.00000
    260       9.6618      0.00000
    261      10.2370      0.00000
    262      10.2370      0.00000
    263      10.2370      0.00000
    264      10.2850      0.00000
    265      10.2850      0.00000
    266      10.2850      0.00000
    267      10.3282      0.00000
    268      10.3282      0.00000
    269      10.9214      0.00000
    270      10.9214      0.00000
    271      10.9214      0.00000
    272      11.0571      0.00000
    273      11.5743      0.00000
    274      11.5743      0.00000
    275      11.5743      0.00000
    276      11.7278      0.00000
    277      11.7278      0.00000
    278      11.7278      0.00000
    279      11.8994      0.00000
    280      11.8994      0.00000
    281      11.9134      0.00000
    282      11.9816      0.00000
    283      11.9816      0.00000
    284      11.9816      0.00000
    285      12.3699      0.00000
    286      12.3699      0.00000
    287      12.3699      0.00000
    288      12.4316      0.00000
    289      12.8305      0.00000
    290      12.8305      0.00000
    291      12.8305      0.00000
    292      13.4516      0.00000
    293      13.5168      0.00000
    294      13.5168      0.00000
    295      13.5168      0.00000
    296      13.5665      0.00000
    297      13.5665      0.00000
    298      13.5665      0.00000
    299      13.6247      0.00000
    300      13.6247      0.00000
    301      13.6247      0.00000
    302      13.9223      0.00000
    303      13.9223      0.00000
    304      14.0183      0.00000
    305      14.0183      0.00000
    306      14.0658      0.00000
    307      14.0658      0.00000
    308      14.0658      0.00000
    309      14.6415      0.00000
    310      14.6415      0.00000
    311      14.6415      0.00000
    312      14.7438      0.00000
    313      14.7438      0.00000
    314      14.7438      0.00000
    315      14.7767      0.00000
    316      14.7767      0.00000
    317      14.7767      0.00000
    318      14.8416      0.00000
    319      14.9765      0.00000
    320      14.9895      0.00000
    321      14.9895      0.00000
    322      15.0895      0.00000
    323      15.0895      0.00000
    324      15.0895      0.00000
    325      15.4242      0.00000
    326      15.4242      0.00000
    327      15.4242      0.00000
    328      15.6401      0.00000
    329      15.6401      0.00000
    330      15.6505      0.00000
    331      15.6505      0.00000
    332      15.6505      0.00000
    333      15.6812      0.00000
    334      15.8968      0.00000
    335      15.8968      0.00000
    336      15.8968      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6277      1.00000
      2     -51.6247      1.00000
      3     -51.6247      1.00000
      4     -51.6247      1.00000
      5     -51.6240      1.00000
      6     -51.6240      1.00000
      7     -51.6210      1.00000
      8     -51.6210      1.00000
      9     -51.6210      1.00000
     10     -51.6209      1.00000
     11     -51.6209      1.00000
     12     -51.6209      1.00000
     13     -51.6087      1.00000
     14     -51.6087      1.00000
     15     -51.6082      1.00000
     16     -51.6082      1.00000
     17     -51.6082      1.00000
     18     -51.6080      1.00000
     19     -51.6080      1.00000
     20     -51.6080      1.00000
     21     -51.6073      1.00000
     22     -51.6066      1.00000
     23     -51.6066      1.00000
     24     -51.6066      1.00000
     25     -51.5938      1.00000
     26     -51.5938      1.00000
     27     -51.5938      1.00000
     28     -51.5937      1.00000
     29     -51.5937      1.00000
     30     -51.5923      1.00000
     31     -51.5923      1.00000
     32     -51.5923      1.00000
     33     -51.5909      1.00000
     34     -51.5867      1.00000
     35     -51.5867      1.00000
     36     -51.5867      1.00000
     37     -51.5587      1.00000
     38     -51.5585      1.00000
     39     -51.5585      1.00000
     40     -51.5585      1.00000
     41     -51.5581      1.00000
     42     -51.5581      1.00000
     43     -51.5574      1.00000
     44     -51.5574      1.00000
     45     -51.5574      1.00000
     46     -51.5571      1.00000
     47     -51.5571      1.00000
     48     -51.5571      1.00000
     49      -8.7762      1.00000
     50      -7.9348      1.00000
     51      -7.9348      1.00000
     52      -7.9348      1.00000
     53      -7.8182      1.00000
     54      -7.8182      1.00000
     55      -7.8120      1.00000
     56      -7.1812      1.00000
     57      -6.9518      1.00000
     58      -6.9518      1.00000
     59      -6.8385      1.00000
     60      -6.8385      1.00000
     61      -6.8385      1.00000
     62      -6.7680      1.00000
     63      -6.7680      1.00000
     64      -6.7680      1.00000
     65      -6.7373      1.00000
     66      -6.7373      1.00000
     67      -6.7373      1.00000
     68      -6.4401      1.00000
     69      -6.4401      1.00000
     70      -6.4401      1.00000
     71      -6.3277      1.00000
     72      -6.3277      1.00000
     73      -6.3277      1.00000
     74      -6.1735      1.00000
     75      -6.1735      1.00000
     76      -6.1735      1.00000
     77      -6.0503      1.00000
     78      -5.8265      1.00000
     79      -5.8265      1.00000
     80      -5.8265      1.00000
     81      -1.5918      1.00000
     82      -0.7889      1.00000
     83      -0.2594      1.00000
     84      -0.2594      1.00000
     85      -0.2594      1.00000
     86      -0.0133      1.00000
     87      -0.0133      1.00000
     88       0.1761      1.00000
     89       0.1761      1.00000
     90       0.1761      1.00000
     91       0.3571      1.00000
     92       0.5065      1.00000
     93       0.5065      1.00000
     94       0.5501      1.00000
     95       0.5501      1.00000
     96       0.5501      1.00000
     97       0.9898      1.00000
     98       0.9898      1.00000
     99       1.0743      1.00000
    100       1.0743      1.00000
    101       1.0743      1.00000
    102       1.1505      1.00000
    103       1.1505      1.00000
    104       1.1505      1.00000
    105       1.4601      1.00000
    106       1.7735      1.00000
    107       1.7735      1.00000
    108       1.7735      1.00000
    109       1.9019      1.00000
    110       1.9019      1.00000
    111       1.9036      1.00000
    112       1.9381      1.00000
    113       1.9381      1.00000
    114       1.9381      1.00000
    115       1.9409      1.00000
    116       1.9409      1.00000
    117       1.9409      1.00000
    118       1.9850      1.00000
    119       1.9850      1.00000
    120       2.0380      1.00000
    121       2.0656      1.00000
    122       2.0656      1.00000
    123       2.0656      1.00000
    124       2.1012      1.00000
    125       2.1012      1.00000
    126       2.1012      1.00000
    127       2.2691      1.00000
    128       2.2691      1.00000
    129       2.2691      1.00000
    130       2.3538      1.00000
    131       2.3538      1.00000
    132       2.5028      1.00000
    133       2.5028      1.00000
    134       2.5028      1.00000
    135       2.5228      1.00000
    136       2.5228      1.00000
    137       2.8754      1.00000
    138       2.9296      1.00000
    139       2.9296      1.00000
    140       2.9296      1.00000
    141       2.9430      1.00000
    142       2.9430      1.00000
    143       2.9430      1.00000
    144       3.0232      1.00000
    145       3.0232      1.00000
    146       3.0232      1.00000
    147       3.0357      1.00000
    148       3.0357      1.00000
    149       3.0357      1.00000
    150       3.0614      1.00000
    151       3.0614      1.00000
    152       3.2345      1.00000
    153       3.2345      1.00000
    154       3.2345      1.00000
    155       3.5333      1.00000
    156       3.5333      1.00000
    157       3.5333      1.00000
    158       3.6506      1.00000
    159       3.9309      1.00000
    160       3.9309      1.00000
    161       3.9309      1.00000
    162       4.0804      1.00000
    163       4.0804      1.00000
    164       4.0804      1.00000
    165       4.2227      1.00000
    166       4.2227      1.00000
    167       4.2227      1.00000
    168       4.4411      1.00000
    169       4.4411      1.00000
    170       4.4411      1.00000
    171       4.7399      1.00000
    172       4.7399      1.00000
    173       4.7399      1.00000
    174       4.7830      1.00000
    175       4.7830      1.00000
    176       4.7863      1.00000
    177       5.1113      1.00000
    178       5.1113      1.00000
    179       5.1530      1.00000
    180       5.1530      1.00000
    181       5.1530      1.00000
    182       5.3345      1.00000
    183       5.3345      1.00000
    184       5.3345      1.00000
    185       5.3852      1.00000
    186       5.6014      1.00000
    187       5.6014      1.00000
    188       5.6014      1.00000
    189       5.6255      1.00000
    190       5.6255      1.00000
    191       5.6255      1.00000
    192       5.6357      1.00000
    193       5.6357      1.00000
    194       5.6357      1.00000
    195       5.6622      1.00000
    196       5.6622      1.00000
    197       5.6622      1.00000
    198       5.6692      1.00000
    199       5.6692      1.00000
    200       5.6692      1.00000
    201       5.6876      1.00000
    202       5.6953      1.00000
    203       5.6953      1.00000
    204       5.7516      1.00000
    205       5.7516      1.00000
    206       5.7516      1.00000
    207       5.7785      1.00000
    208       5.7785      1.00000
    209       5.7785      1.00000
    210       5.8736      1.00000
    211       5.8736      1.00000
    212       5.8736      1.00000
    213       6.0074      1.00000
    214       6.0074      1.00000
    215       6.0382      1.00000
    216       6.1576      1.00000
    217       6.1576      1.00000
    218       6.1576      1.00000
    219       6.2784      1.00000
    220       6.2784      1.00000
    221       6.2784      1.00000
    222       6.3816      1.00000
    223       6.3816      1.00000
    224       6.3816      1.00000
    225       6.5487      1.16363
    226       6.5487      1.22454
    227       6.5487      1.22454
    228       6.6027      1.19076
    229       6.6027      0.88982
    230       6.6027      0.87000
    231       6.7154      0.51098
    232       6.7154      0.39208
    233       6.9308      0.01810
    234       6.9308      0.01422
    235       6.9308      0.01382
    236       6.9993      0.00000
    237       7.9810      0.00000
    238       7.9810      0.00000
    239       7.9810      0.00000
    240       7.9902      0.00000
    241       7.9902      0.00000
    242       7.9902      0.00000
    243       8.0789      0.00000
    244       8.1002      0.00000
    245       8.1002      0.00000
    246       8.1002      0.00000
    247       8.1462      0.00000
    248       8.1462      0.00000
    249       8.2310      0.00000
    250       8.2310      0.00000
    251       8.2310      0.00000
    252       8.4350      0.00000
    253       8.4350      0.00000
    254       8.4655      0.00000
    255       8.4655      0.00000
    256       8.4655      0.00000
    257       8.9196      0.00000
    258       9.0902      0.00000
    259       9.0902      0.00000
    260       9.0902      0.00000
    261       9.7929      0.00000
    262      10.9150      0.00000
    263      10.9150      0.00000
    264      10.9449      0.00000
    265      10.9449      0.00000
    266      10.9449      0.00000
    267      11.2934      0.00000
    268      11.2934      0.00000
    269      11.2937      0.00000
    270      11.2937      0.00000
    271      11.2937      0.00000
    272      11.3165      0.00000
    273      11.6962      0.00000
    274      11.6962      0.00000
    275      11.6962      0.00000
    276      11.9974      0.00000
    277      11.9974      0.00000
    278      11.9974      0.00000
    279      12.3748      0.00000
    280      12.4438      0.00000
    281      12.4438      0.00000
    282      12.4438      0.00000
    283      12.4973      0.00000
    284      12.7079      0.00000
    285      12.7079      0.00000
    286      12.7079      0.00000
    287      12.7826      0.00000
    288      12.7826      0.00000
    289      12.9938      0.00000
    290      12.9938      0.00000
    291      12.9938      0.00000
    292      13.0448      0.00000
    293      13.0448      0.00000
    294      13.0448      0.00000
    295      13.0725      0.00000
    296      13.0725      0.00000
    297      13.0730      0.00000
    298      13.0730      0.00000
    299      13.0730      0.00000
    300      13.3657      0.00000
    301      13.3657      0.00000
    302      13.3657      0.00000
    303      13.3932      0.00000
    304      13.3932      0.00000
    305      13.6333      0.00000
    306      13.7281      0.00000
    307      13.7281      0.00000
    308      13.7281      0.00000
    309      13.9321      0.00000
    310      13.9321      0.00000
    311      14.7238      0.00000
    312      14.7238      0.00000
    313      14.7238      0.00000
    314      14.8298      0.00000
    315      14.8298      0.00000
    316      14.8298      0.00000
    317      14.8487      0.00000
    318      15.0040      0.00000
    319      15.0040      0.00000
    320      15.0040      0.00000
    321      15.3186      0.00000
    322      15.3342      0.00000
    323      15.3342      0.00000
    324      15.3342      0.00000
    325      15.3590      0.00000
    326      15.3590      0.00000
    327      15.3590      0.00000
    328      15.3967      0.00000
    329      15.3967      0.00000
    330      15.4292      0.00000
    331      15.5821      0.00000
    332      15.5821      0.00000
    333      15.5821      0.00000
    334      15.6080      0.00000
    335      15.6080      0.00000
    336      15.6080      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6271      1.00000
      2     -51.6263      1.00000
      3     -51.6247      1.00000
      4     -51.6247      1.00000
      5     -51.6240      1.00000
      6     -51.6226      1.00000
      7     -51.6213      1.00000
      8     -51.6211      1.00000
      9     -51.6211      1.00000
     10     -51.6210      1.00000
     11     -51.6208      1.00000
     12     -51.6208      1.00000
     13     -51.6087      1.00000
     14     -51.6086      1.00000
     15     -51.6083      1.00000
     16     -51.6083      1.00000
     17     -51.6082      1.00000
     18     -51.6082      1.00000
     19     -51.6079      1.00000
     20     -51.6079      1.00000
     21     -51.6070      1.00000
     22     -51.6067      1.00000
     23     -51.6066      1.00000
     24     -51.6066      1.00000
     25     -51.5938      1.00000
     26     -51.5938      1.00000
     27     -51.5938      1.00000
     28     -51.5937      1.00000
     29     -51.5937      1.00000
     30     -51.5923      1.00000
     31     -51.5923      1.00000
     32     -51.5923      1.00000
     33     -51.5909      1.00000
     34     -51.5868      1.00000
     35     -51.5867      1.00000
     36     -51.5867      1.00000
     37     -51.5587      1.00000
     38     -51.5585      1.00000
     39     -51.5585      1.00000
     40     -51.5584      1.00000
     41     -51.5582      1.00000
     42     -51.5581      1.00000
     43     -51.5574      1.00000
     44     -51.5574      1.00000
     45     -51.5574      1.00000
     46     -51.5571      1.00000
     47     -51.5571      1.00000
     48     -51.5571      1.00000
     49      -8.5682      1.00000
     50      -8.4791      1.00000
     51      -7.9076      1.00000
     52      -7.9076      1.00000
     53      -7.7930      1.00000
     54      -7.7701      1.00000
     55      -7.3216      1.00000
     56      -7.2968      1.00000
     57      -7.1935      1.00000
     58      -7.0706      1.00000
     59      -7.0706      1.00000
     60      -6.9887      1.00000
     61      -6.7225      1.00000
     62      -6.7225      1.00000
     63      -6.7117      1.00000
     64      -6.6652      1.00000
     65      -6.5867      1.00000
     66      -6.5867      1.00000
     67      -6.5800      1.00000
     68      -6.4728      1.00000
     69      -6.4567      1.00000
     70      -6.3477      1.00000
     71      -6.3477      1.00000
     72      -6.3158      1.00000
     73      -6.3158      1.00000
     74      -6.2682      1.00000
     75      -6.2464      1.00000
     76      -6.2464      1.00000
     77      -5.9406      1.00000
     78      -5.9088      1.00000
     79      -5.8460      1.00000
     80      -5.8460      1.00000
     81      -1.0919      1.00000
     82      -0.9538      1.00000
     83      -0.5468      1.00000
     84      -0.4105      1.00000
     85      -0.0106      1.00000
     86       0.1309      1.00000
     87       0.1309      1.00000
     88       0.1609      1.00000
     89       0.1860      1.00000
     90       0.1860      1.00000
     91       0.2670      1.00000
     92       0.2670      1.00000
     93       0.3253      1.00000
     94       0.3837      1.00000
     95       0.4169      1.00000
     96       0.5556      1.00000
     97       0.5556      1.00000
     98       0.9518      1.00000
     99       1.1008      1.00000
    100       1.1623      1.00000
    101       1.2631      1.00000
    102       1.2769      1.00000
    103       1.3607      1.00000
    104       1.3607      1.00000
    105       1.3677      1.00000
    106       1.4921      1.00000
    107       1.4995      1.00000
    108       1.4995      1.00000
    109       1.5286      1.00000
    110       1.5568      1.00000
    111       1.7928      1.00000
    112       1.7955      1.00000
    113       1.7955      1.00000
    114       1.8031      1.00000
    115       1.8342      1.00000
    116       1.8809      1.00000
    117       1.8998      1.00000
    118       1.8998      1.00000
    119       1.9063      1.00000
    120       2.1223      1.00000
    121       2.3116      1.00000
    122       2.3254      1.00000
    123       2.3368      1.00000
    124       2.3368      1.00000
    125       2.3657      1.00000
    126       2.3714      1.00000
    127       2.4303      1.00000
    128       2.4303      1.00000
    129       2.5917      1.00000
    130       2.5976      1.00000
    131       2.5976      1.00000
    132       2.6131      1.00000
    133       2.6275      1.00000
    134       2.6275      1.00000
    135       2.6528      1.00000
    136       2.6669      1.00000
    137       2.6669      1.00000
    138       2.6846      1.00000
    139       2.8165      1.00000
    140       2.8502      1.00000
    141       2.9473      1.00000
    142       2.9676      1.00000
    143       2.9825      1.00000
    144       2.9825      1.00000
    145       3.0746      1.00000
    146       3.0746      1.00000
    147       3.1160      1.00000
    148       3.1160      1.00000
    149       3.1473      1.00000
    150       3.1838      1.00000
    151       3.2490      1.00000
    152       3.2490      1.00000
    153       3.4402      1.00000
    154       3.4402      1.00000
    155       3.4457      1.00000
    156       3.4592      1.00000
    157       3.5788      1.00000
    158       3.7392      1.00000
    159       3.8774      1.00000
    160       3.8928      1.00000
    161       3.8928      1.00000
    162       4.0089      1.00000
    163       4.0089      1.00000
    164       4.0355      1.00000
    165       4.1388      1.00000
    166       4.1529      1.00000
    167       4.1549      1.00000
    168       4.1549      1.00000
    169       4.2831      1.00000
    170       4.2831      1.00000
    171       4.2838      1.00000
    172       4.3555      1.00000
    173       4.7739      1.00000
    174       4.7739      1.00000
    175       4.9134      1.00000
    176       4.9134      1.00000
    177       5.0858      1.00000
    178       5.1183      1.00000
    179       5.2759      1.00000
    180       5.3391      1.00000
    181       5.3451      1.00000
    182       5.3589      1.00000
    183       5.3739      1.00000
    184       5.4103      1.00000
    185       5.4429      1.00000
    186       5.4483      1.00000
    187       5.4483      1.00000
    188       5.5232      1.00000
    189       5.5314      1.00000
    190       5.5314      1.00000
    191       5.5991      1.00000
    192       5.5991      1.00000
    193       5.6048      1.00000
    194       5.6060      1.00000
    195       5.6338      1.00000
    196       5.6338      1.00000
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    198       5.6573      1.00000
    199       5.6573      1.00000
    200       5.6775      1.00000
    201       5.6802      1.00000
    202       5.6802      1.00000
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    209       5.8013      1.00000
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    211       5.8635      1.00000
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    225       6.7220      1.05883
    226       6.7993      0.90330
    227       6.7993      0.90330
    228       6.9124      0.51710
    229       7.1501      0.04578
    230       7.1620      0.03957
    231       7.1620      0.02387
    232       7.2430      0.00607
    233       7.2693     -0.00052
    234       7.3266     -0.00072
    235       7.3315     -0.00072
    236       7.3315      0.00000
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    238       7.5284      0.00000
    239       7.5284      0.00000
    240       7.5753      0.00000
    241       7.6480      0.00000
    242       7.6480      0.00000
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    244       7.7420      0.00000
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    246       7.9318      0.00000
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    250       8.0568      0.00000
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    259      10.0091      0.00000
    260      10.0899      0.00000
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    262      10.1519      0.00000
    263      10.4048      0.00000
    264      10.4048      0.00000
    265      10.4519      0.00000
    266      10.6572      0.00000
    267      11.1673      0.00000
    268      11.2685      0.00000
    269      11.2685      0.00000
    270      11.3055      0.00000
    271      11.5137      0.00000
    272      11.6012      0.00000
    273      11.6184      0.00000
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    275      11.8349      0.00000
    276      11.8630      0.00000
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    327      15.1681      0.00000
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    333      15.4286      0.00000
    334      15.4796      0.00000
    335      15.5114      0.00000
    336      15.5124      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6263      1.00000
      2     -51.6263      1.00000
      3     -51.6262      1.00000
      4     -51.6247      1.00000
      5     -51.6225      1.00000
      6     -51.6225      1.00000
      7     -51.6222      1.00000
      8     -51.6212      1.00000
      9     -51.6211      1.00000
     10     -51.6211      1.00000
     11     -51.6207      1.00000
     12     -51.6207      1.00000
     13     -51.6086      1.00000
     14     -51.6086      1.00000
     15     -51.6084      1.00000
     16     -51.6084      1.00000
     17     -51.6083      1.00000
     18     -51.6083      1.00000
     19     -51.6078      1.00000
     20     -51.6076      1.00000
     21     -51.6070      1.00000
     22     -51.6070      1.00000
     23     -51.6066      1.00000
     24     -51.6064      1.00000
     25     -51.5939      1.00000
     26     -51.5939      1.00000
     27     -51.5939      1.00000
     28     -51.5937      1.00000
     29     -51.5937      1.00000
     30     -51.5923      1.00000
     31     -51.5923      1.00000
     32     -51.5923      1.00000
     33     -51.5909      1.00000
     34     -51.5868      1.00000
     35     -51.5868      1.00000
     36     -51.5867      1.00000
     37     -51.5588      1.00000
     38     -51.5585      1.00000
     39     -51.5584      1.00000
     40     -51.5584      1.00000
     41     -51.5582      1.00000
     42     -51.5581      1.00000
     43     -51.5574      1.00000
     44     -51.5574      1.00000
     45     -51.5574      1.00000
     46     -51.5571      1.00000
     47     -51.5571      1.00000
     48     -51.5571      1.00000
     49      -8.3774      1.00000
     50      -8.3104      1.00000
     51      -8.3104      1.00000
     52      -8.2364      1.00000
     53      -7.5214      1.00000
     54      -7.5214      1.00000
     55      -7.5081      1.00000
     56      -7.4736      1.00000
     57      -7.0975      1.00000
     58      -7.0975      1.00000
     59      -7.0853      1.00000
     60      -6.8845      1.00000
     61      -6.6252      1.00000
     62      -6.6252      1.00000
     63      -6.6234      1.00000
     64      -6.6158      1.00000
     65      -6.6091      1.00000
     66      -6.5986      1.00000
     67      -6.5395      1.00000
     68      -6.5395      1.00000
     69      -6.4305      1.00000
     70      -6.4305      1.00000
     71      -6.3694      1.00000
     72      -6.3541      1.00000
     73      -6.3291      1.00000
     74      -6.3121      1.00000
     75      -6.2441      1.00000
     76      -6.2441      1.00000
     77      -5.9301      1.00000
     78      -5.9056      1.00000
     79      -5.9056      1.00000
     80      -5.8405      1.00000
     81      -0.7416      1.00000
     82      -0.7416      1.00000
     83      -0.7285      1.00000
     84      -0.5402      1.00000
     85      -0.2955      1.00000
     86      -0.2807      1.00000
     87      -0.2807      1.00000
     88       0.2830      1.00000
     89       0.3191      1.00000
     90       0.3230      1.00000
     91       0.3230      1.00000
     92       0.4185      1.00000
     93       0.6254      1.00000
     94       0.6790      1.00000
     95       0.7274      1.00000
     96       0.7274      1.00000
     97       0.8456      1.00000
     98       0.9420      1.00000
     99       0.9420      1.00000
    100       0.9604      1.00000
    101       1.1368      1.00000
    102       1.1512      1.00000
    103       1.1512      1.00000
    104       1.1606      1.00000
    105       1.2023      1.00000
    106       1.2023      1.00000
    107       1.3068      1.00000
    108       1.3180      1.00000
    109       1.3180      1.00000
    110       1.3210      1.00000
    111       1.4434      1.00000
    112       1.6022      1.00000
    113       1.9564      1.00000
    114       1.9564      1.00000
    115       1.9717      1.00000
    116       1.9850      1.00000
    117       2.0133      1.00000
    118       2.0248      1.00000
    119       2.0248      1.00000
    120       2.1563      1.00000
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    122       2.2980      1.00000
    123       2.3145      1.00000
    124       2.4821      1.00000
    125       2.5155      1.00000
    126       2.5500      1.00000
    127       2.5806      1.00000
    128       2.5806      1.00000
    129       2.6075      1.00000
    130       2.6916      1.00000
    131       2.6916      1.00000
    132       2.6962      1.00000
    133       2.7285      1.00000
    134       2.7290      1.00000
    135       2.7290      1.00000
    136       2.7305      1.00000
    137       2.7433      1.00000
    138       2.7550      1.00000
    139       2.7864      1.00000
    140       2.7876      1.00000
    141       2.7876      1.00000
    142       2.8676      1.00000
    143       2.9049      1.00000
    144       2.9049      1.00000
    145       2.9532      1.00000
    146       2.9532      1.00000
    147       3.0400      1.00000
    148       3.0582      1.00000
    149       3.1046      1.00000
    150       3.1186      1.00000
    151       3.2126      1.00000
    152       3.2126      1.00000
    153       3.2994      1.00000
    154       3.4330      1.00000
    155       3.4330      1.00000
    156       3.6738      1.00000
    157       3.7343      1.00000
    158       3.7343      1.00000
    159       3.8872      1.00000
    160       3.9160      1.00000
    161       3.9362      1.00000
    162       4.0384      1.00000
    163       4.0384      1.00000
    164       4.0852      1.00000
    165       4.1451      1.00000
    166       4.1783      1.00000
    167       4.1783      1.00000
    168       4.2426      1.00000
    169       4.2734      1.00000
    170       4.3169      1.00000
    171       4.3714      1.00000
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    173       4.8745      1.00000
    174       4.8952      1.00000
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    177       5.2040      1.00000
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    182       5.3242      1.00000
    183       5.3242      1.00000
    184       5.4109      1.00000
    185       5.4161      1.00000
    186       5.4742      1.00000
    187       5.4767      1.00000
    188       5.4767      1.00000
    189       5.5741      1.00000
    190       5.5866      1.00000
    191       5.5866      1.00000
    192       5.5946      1.00000
    193       5.5995      1.00000
    194       5.6201      1.00000
    195       5.6201      1.00000
    196       5.6335      1.00000
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    198       5.6618      1.00000
    199       5.6643      1.00000
    200       5.6643      1.00000
    201       5.6801      1.00000
    202       5.6884      1.00000
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    204       5.6980      1.00000
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    206       5.7133      1.00000
    207       5.7228      1.00000
    208       5.7228      1.00000
    209       5.7577      1.00000
    210       5.8798      1.00000
    211       5.9140      1.00000
    212       5.9200      1.00000
    213       5.9200      1.00000
    214       5.9427      1.00000
    215       5.9427      1.00000
    216       5.9743      1.00000
    217       6.0134      1.00000
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    219       6.0273      1.00000
    220       6.0550      1.00000
    221       6.2135      1.00000
    222       6.2135      1.00000
    223       6.2477      1.00000
    224       6.4046      1.00000
    225       7.1202      0.31553
    226       7.1738      0.11739
    227       7.1738      0.11739
    228       7.2126     -0.02874
    229       7.2220      0.00491
    230       7.2220      0.00601
    231       7.3711     -0.02819
    232       7.3969     -0.01749
    233       7.4401     -0.00249
    234       7.4739     -0.00183
    235       7.4739     -0.00173
    236       7.5004      0.00000
    237       7.5911      0.00000
    238       7.5941      0.00000
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    240       7.5956      0.00000
    241       7.6822      0.00000
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    246       7.7305      0.00000
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    250       7.8859      0.00000
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    257      10.0262      0.00000
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    263      10.4356      0.00000
    264      10.4732      0.00000
    265      10.6028      0.00000
    266      10.6821      0.00000
    267      10.7360      0.00000
    268      10.7360      0.00000
    269      10.9034      0.00000
    270      10.9927      0.00000
    271      11.1165      0.00000
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    273      11.2727      0.00000
    274      11.2727      0.00000
    275      11.5112      0.00000
    276      11.8583      0.00000
    277      11.9106      0.00000
    278      12.1226      0.00000
    279      12.1226      0.00000
    280      12.3116      0.00000
    281      12.3116      0.00000
    282      12.3395      0.00000
    283      12.5528      0.00000
    284      12.6337      0.00000
    285      12.8140      0.00000
    286      12.8478      0.00000
    287      12.8478      0.00000
    288      12.8815      0.00000
    289      12.8815      0.00000
    290      12.8982      0.00000
    291      12.9484      0.00000
    292      13.0447      0.00000
    293      13.1498      0.00000
    294      13.1924      0.00000
    295      13.2853      0.00000
    296      13.3438      0.00000
    297      13.3438      0.00000
    298      13.3892      0.00000
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    300      13.3992      0.00000
    301      13.4554      0.00000
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    303      13.4728      0.00000
    304      13.5583      0.00000
    305      13.6878      0.00000
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    307      13.8027      0.00000
    308      13.8031      0.00000
    309      13.8184      0.00000
    310      13.8184      0.00000
    311      13.9435      0.00000
    312      14.0885      0.00000
    313      14.3401      0.00000
    314      14.3401      0.00000
    315      14.3612      0.00000
    316      14.5844      0.00000
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    318      14.7013      0.00000
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    320      14.9388      0.00000
    321      15.0247      0.00000
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    323      15.1229      0.00000
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    326      15.1979      0.00000
    327      15.2816      0.00000
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    331      15.5253      0.00000
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    333      15.5904      0.00000
    334      15.5904      0.00000
    335      15.6857      0.00000
    336      15.7956      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6264      1.00000
      2     -51.6264      1.00000
      3     -51.6264      1.00000
      4     -51.6244      1.00000
      5     -51.6223      1.00000
      6     -51.6223      1.00000
      7     -51.6223      1.00000
      8     -51.6212      1.00000
      9     -51.6212      1.00000
     10     -51.6212      1.00000
     11     -51.6207      1.00000
     12     -51.6207      1.00000
     13     -51.6085      1.00000
     14     -51.6085      1.00000
     15     -51.6085      1.00000
     16     -51.6084      1.00000
     17     -51.6084      1.00000
     18     -51.6084      1.00000
     19     -51.6076      1.00000
     20     -51.6076      1.00000
     21     -51.6070      1.00000
     22     -51.6070      1.00000
     23     -51.6070      1.00000
     24     -51.6062      1.00000
     25     -51.5939      1.00000
     26     -51.5939      1.00000
     27     -51.5939      1.00000
     28     -51.5937      1.00000
     29     -51.5937      1.00000
     30     -51.5923      1.00000
     31     -51.5923      1.00000
     32     -51.5923      1.00000
     33     -51.5909      1.00000
     34     -51.5868      1.00000
     35     -51.5868      1.00000
     36     -51.5868      1.00000
     37     -51.5588      1.00000
     38     -51.5584      1.00000
     39     -51.5584      1.00000
     40     -51.5584      1.00000
     41     -51.5582      1.00000
     42     -51.5582      1.00000
     43     -51.5574      1.00000
     44     -51.5574      1.00000
     45     -51.5574      1.00000
     46     -51.5571      1.00000
     47     -51.5571      1.00000
     48     -51.5571      1.00000
     49      -8.2866      1.00000
     50      -8.2353      1.00000
     51      -8.2353      1.00000
     52      -8.2353      1.00000
     53      -7.7718      1.00000
     54      -7.7718      1.00000
     55      -7.7718      1.00000
     56      -7.5527      1.00000
     57      -6.8165      1.00000
     58      -6.8165      1.00000
     59      -6.8165      1.00000
     60      -6.7416      1.00000
     61      -6.6168      1.00000
     62      -6.6168      1.00000
     63      -6.6002      1.00000
     64      -6.6002      1.00000
     65      -6.6002      1.00000
     66      -6.5552      1.00000
     67      -6.5552      1.00000
     68      -6.5552      1.00000
     69      -6.4318      1.00000
     70      -6.4318      1.00000
     71      -6.4318      1.00000
     72      -6.3850      1.00000
     73      -6.3850      1.00000
     74      -6.3401      1.00000
     75      -6.3401      1.00000
     76      -6.3401      1.00000
     77      -5.9237      1.00000
     78      -5.9237      1.00000
     79      -5.9237      1.00000
     80      -5.8880      1.00000
     81      -0.6487      1.00000
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     83      -0.6487      1.00000
     84      -0.5559      1.00000
     85      -0.3864      1.00000
     86      -0.3864      1.00000
     87      -0.3864      1.00000
     88       0.3956      1.00000
     89       0.4736      1.00000
     90       0.4736      1.00000
     91       0.4736      1.00000
     92       0.4749      1.00000
     93       0.4749      1.00000
     94       0.4749      1.00000
     95       0.5563      1.00000
     96       0.5563      1.00000
     97       0.9262      1.00000
     98       0.9262      1.00000
     99       0.9873      1.00000
    100       0.9873      1.00000
    101       0.9873      1.00000
    102       1.0593      1.00000
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    104       1.0593      1.00000
    105       1.2138      1.00000
    106       1.2138      1.00000
    107       1.2138      1.00000
    108       1.3476      1.00000
    109       1.7283      1.00000
    110       1.7283      1.00000
    111       1.7283      1.00000
    112       1.8469      1.00000
    113       1.9037      1.00000
    114       1.9037      1.00000
    115       1.9037      1.00000
    116       1.9769      1.00000
    117       1.9769      1.00000
    118       1.9981      1.00000
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    120       1.9981      1.00000
    121       2.3355      1.00000
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    123       2.3355      1.00000
    124       2.4477      1.00000
    125       2.4477      1.00000
    126       2.4477      1.00000
    127       2.5454      1.00000
    128       2.5454      1.00000
    129       2.5735      1.00000
    130       2.5754      1.00000
    131       2.5754      1.00000
    132       2.5754      1.00000
    133       2.5990      1.00000
    134       2.5990      1.00000
    135       2.5990      1.00000
    136       2.6328      1.00000
    137       2.6328      1.00000
    138       2.6368      1.00000
    139       2.6368      1.00000
    140       2.6368      1.00000
    141       2.7973      1.00000
    142       2.8901      1.00000
    143       2.8901      1.00000
    144       2.8901      1.00000
    145       2.9624      1.00000
    146       2.9624      1.00000
    147       2.9624      1.00000
    148       3.0505      1.00000
    149       3.0505      1.00000
    150       3.0634      1.00000
    151       3.0634      1.00000
    152       3.0634      1.00000
    153       3.4269      1.00000
    154       3.4269      1.00000
    155       3.4269      1.00000
    156       3.5631      1.00000
    157       3.7827      1.00000
    158       3.7827      1.00000
    159       3.7966      1.00000
    160       3.7966      1.00000
    161       3.7966      1.00000
    162       4.0706      1.00000
    163       4.0706      1.00000
    164       4.0706      1.00000
    165       4.4809      1.00000
    166       4.5958      1.00000
    167       4.5958      1.00000
    168       4.5958      1.00000
    169       4.8424      1.00000
    170       4.8424      1.00000
    171       4.8424      1.00000
    172       4.9380      1.00000
    173       4.9380      1.00000
    174       4.9707      1.00000
    175       4.9707      1.00000
    176       4.9707      1.00000
    177       5.1604      1.00000
    178       5.1604      1.00000
    179       5.2114      1.00000
    180       5.2114      1.00000
    181       5.2114      1.00000
    182       5.2139      1.00000
    183       5.2139      1.00000
    184       5.2139      1.00000
    185       5.3432      1.00000
    186       5.3432      1.00000
    187       5.3432      1.00000
    188       5.3505      1.00000
    189       5.5428      1.00000
    190       5.5428      1.00000
    191       5.5428      1.00000
    192       5.5757      1.00000
    193       5.5757      1.00000
    194       5.5757      1.00000
    195       5.6082      1.00000
    196       5.6316      1.00000
    197       5.6316      1.00000
    198       5.6446      1.00000
    199       5.6446      1.00000
    200       5.6446      1.00000
    201       5.6549      1.00000
    202       5.6564      1.00000
    203       5.6564      1.00000
    204       5.6564      1.00000
    205       5.7668      1.00000
    206       5.7668      1.00000
    207       5.7725      1.00000
    208       5.7725      1.00000
    209       5.7725      1.00000
    210       5.9154      1.00000
    211       5.9154      1.00000
    212       5.9154      1.00000
    213       5.9210      1.00000
    214       5.9210      1.00000
    215       5.9210      1.00000
    216       5.9554      1.00000
    217       5.9554      1.00000
    218       5.9554      1.00000
    219       6.0496      1.00000
    220       6.0496      1.00000
    221       6.0496      1.00000
    222       6.0604      1.00000
    223       6.0604      1.00000
    224       6.1028      1.00000
    225       7.0890      0.29677
    226       7.0890      0.22711
    227       7.0890      0.22711
    228       7.3197     -0.07947
    229       7.3197     -0.02849
    230       7.3197     -0.02686
    231       7.3780     -0.02879
    232       7.4609     -0.02788
    233       7.4609     -0.00278
    234       7.4609     -0.00195
    235       7.4833     -0.00203
    236       7.4833      0.00000
    237       7.5556      0.00000
    238       7.5556      0.00000
    239       7.5602      0.00000
    240       7.5602      0.00000
    241       7.5602      0.00000
    242       7.7652      0.00000
    243       7.7652      0.00000
    244       7.7652      0.00000
    245       7.8540      0.00000
    246       7.9445      0.00000
    247       7.9445      0.00000
    248       7.9445      0.00000
    249       8.1102      0.00000
    250       8.1102      0.00000
    251       8.1398      0.00000
    252       8.1398      0.00000
    253       8.1398      0.00000
    254       8.3682      0.00000
    255       8.3682      0.00000
    256       8.3682      0.00000
    257       9.5116      0.00000
    258       9.5116      0.00000
    259       9.5116      0.00000
    260       9.6618      0.00000
    261      10.2370      0.00000
    262      10.2370      0.00000
    263      10.2370      0.00000
    264      10.2850      0.00000
    265      10.2850      0.00000
    266      10.2850      0.00000
    267      10.3282      0.00000
    268      10.3282      0.00000
    269      10.9215      0.00000
    270      10.9215      0.00000
    271      10.9215      0.00000
    272      11.0572      0.00000
    273      11.5743      0.00000
    274      11.5743      0.00000
    275      11.5743      0.00000
    276      11.7278      0.00000
    277      11.7278      0.00000
    278      11.7278      0.00000
    279      11.8994      0.00000
    280      11.8994      0.00000
    281      11.9134      0.00000
    282      11.9816      0.00000
    283      11.9816      0.00000
    284      11.9816      0.00000
    285      12.3699      0.00000
    286      12.3699      0.00000
    287      12.3699      0.00000
    288      12.4316      0.00000
    289      12.8305      0.00000
    290      12.8305      0.00000
    291      12.8305      0.00000
    292      13.4516      0.00000
    293      13.5168      0.00000
    294      13.5168      0.00000
    295      13.5168      0.00000
    296      13.5665      0.00000
    297      13.5665      0.00000
    298      13.5665      0.00000
    299      13.6247      0.00000
    300      13.6247      0.00000
    301      13.6247      0.00000
    302      13.9223      0.00000
    303      13.9223      0.00000
    304      14.0184      0.00000
    305      14.0184      0.00000
    306      14.0659      0.00000
    307      14.0659      0.00000
    308      14.0659      0.00000
    309      14.6415      0.00000
    310      14.6415      0.00000
    311      14.6415      0.00000
    312      14.7438      0.00000
    313      14.7438      0.00000
    314      14.7438      0.00000
    315      14.7767      0.00000
    316      14.7767      0.00000
    317      14.7767      0.00000
    318      14.8416      0.00000
    319      14.9765      0.00000
    320      14.9895      0.00000
    321      14.9895      0.00000
    322      15.0896      0.00000
    323      15.0896      0.00000
    324      15.0896      0.00000
    325      15.4242      0.00000
    326      15.4242      0.00000
    327      15.4242      0.00000
    328      15.6401      0.00000
    329      15.6401      0.00000
    330      15.6506      0.00000
    331      15.6506      0.00000
    332      15.6506      0.00000
    333      15.6812      0.00000
    334      15.8969      0.00000
    335      15.8969      0.00000
    336      15.8969      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  -0.000   0.000   0.000
 14.495  24.710  -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
  8.503  14.495  -0.000   0.000   0.000  -0.000   0.000   0.000
 14.495  24.710  -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
 total augmentation occupancy for first ion, spin component:           1
  3.673  -1.022   0.000  -0.000   0.000   0.000  -0.000   0.000
 -1.022   0.340  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   1.215   0.000   0.000  -0.086   0.000   0.000
 -0.000   0.000   0.000   1.215   0.000   0.000  -0.086   0.000
 -0.000   0.000   0.000   0.000   1.219   0.000   0.000  -0.087
  0.000  -0.000  -0.086   0.000   0.000   0.007   0.000   0.000
 -0.000   0.000   0.000  -0.086   0.000   0.000   0.007   0.000
  0.000   0.000   0.000   0.000  -0.087   0.000   0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  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   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   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   0.362   0.000   0.749
    3        0.385   0.360   0.000   0.745
    4        0.387   0.361   0.000   0.747
    5        0.387   0.362   0.000   0.749
    6        0.387   0.362   0.000   0.749
    7        0.387   0.362   0.000   0.749
    8        0.418   6.520   7.391  14.329
    9        0.418   6.520   7.392  14.330
   10        0.411   6.508   7.425  14.345
   11        0.411   6.508   7.427  14.346
   12        0.419   6.519   7.387  14.325
   13        0.419   6.519   7.388  14.325
   14        0.417   6.519   7.464  14.400
   15        0.417   6.519   7.466  14.403
   16        0.411   6.508   7.426  14.345
   17        0.417   6.519   7.464  14.400
   18        0.419   6.519   7.386  14.324
   19        0.418   6.520   7.391  14.329
   20        0.419   6.519   7.387  14.324
   21        0.418   6.520   7.391  14.329
   22        0.411   6.508   7.426  14.346
   23        0.417   6.519   7.466  14.403
   24        1.328   2.386   0.000   3.714
   25        1.327   2.386   0.000   3.713
   26        1.329   2.380   0.000   3.710
   27        1.327   2.379   0.000   3.707
   28        1.329   2.387   0.000   3.716
   29        1.328   2.385   0.000   3.712
   30        1.329   2.388   0.000   3.718
   31        1.360   2.293   0.000   3.653
   32        1.329   2.387   0.000   3.716
   33        1.327   2.386   0.000   3.712
   34        1.328   2.386   0.000   3.714
   35        1.328   2.385   0.000   3.712
   36        1.329   2.380   0.000   3.710
   37        1.360   2.293   0.000   3.653
   38        1.329   2.388   0.000   3.718
   39        1.327   2.379   0.000   3.707
   40        1.330   2.380   0.000   3.710
   41        1.327   2.386   0.000   3.712
   42        1.329   2.387   0.000   3.716
   43        1.360   2.293   0.000   3.653
   44        1.328   2.386   0.000   3.714
   45        1.327   2.379   0.000   3.707
   46        1.329   2.389   0.000   3.718
   47        1.328   2.385   0.000   3.712
   48        1.329   2.388   0.000   3.718
   49        1.329   2.387   0.000   3.716
   50        1.330   2.380   0.000   3.710
   51        1.328   2.386   0.000   3.714
   52        1.360   2.293   0.000   3.653
   53        1.327   2.379   0.000   3.706
   54        1.327   2.386   0.000   3.713
   55        1.328   2.385   0.000   3.712
--------------------------------------------------
tot         51.997 182.729 118.677 353.404
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.001   0.001
    9        0.000   0.000  -0.001  -0.001
   10       -0.000  -0.000   0.001   0.001
   11        0.000   0.000  -0.001  -0.001
   12       -0.000  -0.000   0.001   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000   0.002   0.002
   15        0.000   0.000  -0.001  -0.001
   16       -0.000  -0.000   0.001   0.001
   17       -0.000   0.000   0.001   0.001
   18       -0.000  -0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.001  -0.001
   21        0.000   0.000  -0.000  -0.000
   22        0.000   0.000  -0.001  -0.001
   23        0.000   0.000  -0.002  -0.002
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   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       -0.000   0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.001   0.001
 
    CHARGE:  cpu time    0.5135: real time    0.5167
    FORLOC:  cpu time    0.0125: real time    0.0125
    FORNL :  cpu time    2.1014: real time    2.1143
    STRESS:  cpu time    6.1956: real time    6.2345
    FORCOR:  cpu time    0.0870: real time    0.0874
    FORHAR:  cpu time    0.0202: real time    0.0202
    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   -9881.07189 -9881.07189 -9881.07189    -0.00000     0.00000     0.00000
  Hartree  7596.29247  7596.29247  7596.29247    -0.00000    -0.00000    -0.00000
  E(xc)   -2320.32277 -2320.32277 -2320.32277     0.00000    -0.00000    -0.00000
  Local   -5096.10604 -5096.10604 -5096.10604    -0.00000    -0.00000    -0.00000
  n-local  1921.66913  1925.69606  1930.82042     0.00373     0.00099    -0.00254
  augment  1768.93785  1768.93785  1768.93785     0.00000     0.00000     0.00000
  Kinetic  4719.00879  4740.90146  4747.10148     0.00439     0.02427    -0.01415
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.63081    -0.63081    -0.63081    -0.00000    -0.00000    -0.00000
  in kB      -1.14136    -1.14136    -1.14136    -0.00000    -0.00000    -0.00000
  external pressure =       -1.14 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
 -----------------------------------------------------------------------------------------------
   -.229E-12 0.583E-14 -.637E-13   0.182E-13 0.222E-13 0.577E-14   0.136E-19 -.240E-19 -.390E-19   0.158E-12 0.379E-12 0.291E-12
   0.254E+01 0.254E+01 0.254E+01   -.276E+01 -.276E+01 -.276E+01   0.211E+00 0.211E+00 0.211E+00   -.161E-04 -.161E-04 -.161E-04
   -.129E-12 0.382E-14 0.180E-11   0.102E-13 0.333E-13 -.218E-13   -.219E-19 0.419E-19 0.985E-20   0.110E-12 -.620E-12 -.580E-13
   -.127E-12 0.809E-12 -.248E-12   0.178E-13 -.142E-13 0.178E-13   -.240E-19 -.113E-19 0.160E-19   0.650E-13 -.545E-12 -.555E-13
   -.254E+01 -.254E+01 0.254E+01   0.276E+01 0.276E+01 -.276E+01   -.211E+00 -.211E+00 0.211E+00   0.161E-04 0.161E-04 -.161E-04
   -.254E+01 0.254E+01 -.254E+01   0.276E+01 -.276E+01 0.276E+01   -.211E+00 0.211E+00 -.211E+00   0.161E-04 -.161E-04 0.161E-04
   0.254E+01 -.254E+01 -.254E+01   -.276E+01 0.276E+01 0.276E+01   0.211E+00 -.211E+00 -.211E+00   -.161E-04 0.161E-04 0.161E-04
   0.401E+02 0.208E+02 0.401E+02   -.403E+02 -.183E+02 -.403E+02   0.240E+00 -.248E+01 0.240E+00   -.277E-03 0.468E-03 -.277E-03
   -.401E+02 -.208E+02 0.401E+02   0.403E+02 0.183E+02 -.403E+02   -.240E+00 0.248E+01 0.240E+00   0.277E-03 -.468E-03 -.277E-03
   -.210E+01 0.210E+01 -.210E+01   0.223E+01 -.223E+01 0.223E+01   -.165E+00 0.165E+00 -.165E+00   -.237E-03 0.237E-03 -.237E-03
   0.210E+01 -.210E+01 -.210E+01   -.223E+01 0.223E+01 0.223E+01   0.165E+00 -.165E+00 -.165E+00   0.237E-03 -.237E-03 -.237E-03
   0.401E+02 -.401E+02 -.208E+02   -.403E+02 0.403E+02 0.183E+02   0.240E+00 -.240E+00 0.248E+01   -.277E-03 0.277E-03 -.468E-03
   -.401E+02 0.401E+02 -.208E+02   0.403E+02 -.403E+02 0.183E+02   -.240E+00 0.240E+00 0.248E+01   0.277E-03 -.277E-03 -.468E-03
   -.208E+02 -.401E+02 0.401E+02   0.183E+02 0.403E+02 -.403E+02   0.248E+01 -.240E+00 0.240E+00   -.468E-03 0.277E-03 -.277E-03
   0.208E+02 0.401E+02 0.401E+02   -.183E+02 -.403E+02 -.403E+02   -.248E+01 0.240E+00 0.240E+00   0.468E-03 -.277E-03 -.277E-03
   -.210E+01 -.210E+01 0.210E+01   0.223E+01 0.223E+01 -.223E+01   -.165E+00 -.165E+00 0.165E+00   -.237E-03 -.237E-03 0.237E-03
   -.208E+02 0.401E+02 -.401E+02   0.183E+02 -.403E+02 0.403E+02   0.248E+01 0.240E+00 -.240E+00   -.468E-03 -.277E-03 0.277E-03
   0.401E+02 0.401E+02 0.208E+02   -.403E+02 -.403E+02 -.183E+02   0.240E+00 0.240E+00 -.248E+01   -.277E-03 -.277E-03 0.468E-03
   0.401E+02 -.208E+02 -.401E+02   -.403E+02 0.183E+02 0.403E+02   0.240E+00 0.248E+01 -.240E+00   -.277E-03 -.468E-03 0.277E-03
   -.401E+02 -.401E+02 0.208E+02   0.403E+02 0.403E+02 -.183E+02   -.240E+00 -.240E+00 -.248E+01   0.277E-03 0.277E-03 0.468E-03
   -.401E+02 0.208E+02 -.401E+02   0.403E+02 -.183E+02 0.403E+02   -.240E+00 -.248E+01 -.240E+00   0.277E-03 0.468E-03 0.277E-03
   0.210E+01 0.210E+01 0.210E+01   -.223E+01 -.223E+01 -.223E+01   0.165E+00 0.165E+00 0.165E+00   0.237E-03 0.237E-03 0.237E-03
   0.208E+02 -.401E+02 -.401E+02   -.183E+02 0.403E+02 0.403E+02   -.248E+01 -.240E+00 -.240E+00   0.468E-03 0.277E-03 0.277E-03
   -.176E+03 -.187E+03 0.176E+03   0.176E+03 0.187E+03 -.176E+03   -.764E-01 0.447E+00 0.764E-01   0.160E-03 0.153E-03 -.160E-03
   0.190E+03 -.190E+03 0.197E+03   -.190E+03 0.190E+03 -.196E+03   0.103E+00 -.103E+00 -.246E+00   0.720E-04 -.720E-04 -.147E-03
   0.191E+03 -.191E+03 -.191E+03   -.191E+03 0.191E+03 0.191E+03   -.117E+00 0.117E+00 0.117E+00   -.229E-04 0.229E-04 0.229E-04
   -.197E+03 -.190E+03 -.190E+03   0.196E+03 0.190E+03 0.190E+03   0.246E+00 -.103E+00 -.103E+00   0.147E-03 -.720E-04 -.720E-04
   -.176E+03 0.176E+03 -.187E+03   0.176E+03 -.176E+03 0.187E+03   -.764E-01 0.764E-01 0.447E+00   0.160E-03 -.160E-03 0.153E-03
   0.190E+03 0.197E+03 -.190E+03   -.190E+03 -.196E+03 0.190E+03   0.103E+00 -.246E+00 -.103E+00   0.720E-04 -.147E-03 -.720E-04
   0.187E+03 0.176E+03 0.176E+03   -.187E+03 -.176E+03 -.176E+03   -.447E+00 0.764E-01 0.764E-01   -.153E-03 -.160E-03 -.160E-03
   -.222E+03 0.222E+03 0.222E+03   0.225E+03 -.225E+03 -.225E+03   -.343E+01 0.343E+01 0.343E+01   0.407E-03 -.407E-03 -.407E-03
   -.176E+03 -.176E+03 0.187E+03   0.176E+03 0.176E+03 -.187E+03   -.764E-01 -.764E-01 -.447E+00   0.160E-03 0.160E-03 -.153E-03
   -.190E+03 -.190E+03 -.197E+03   0.190E+03 0.190E+03 0.196E+03   -.103E+00 -.103E+00 0.246E+00   -.720E-04 -.720E-04 0.147E-03
   -.176E+03 0.187E+03 -.176E+03   0.176E+03 -.187E+03 0.176E+03   -.764E-01 -.447E+00 -.764E-01   0.160E-03 -.153E-03 0.160E-03
   -.190E+03 0.197E+03 0.190E+03   0.190E+03 -.196E+03 -.190E+03   -.103E+00 -.246E+00 0.103E+00   -.720E-04 -.147E-03 0.720E-04
   0.191E+03 0.191E+03 0.191E+03   -.191E+03 -.191E+03 -.191E+03   -.117E+00 -.117E+00 -.117E+00   -.229E-04 -.229E-04 -.229E-04
   0.222E+03 0.222E+03 -.222E+03   -.225E+03 -.225E+03 0.225E+03   0.343E+01 0.343E+01 -.343E+01   -.407E-03 -.407E-03 0.407E-03
   0.187E+03 -.176E+03 -.176E+03   -.187E+03 0.176E+03 0.176E+03   -.447E+00 -.764E-01 -.764E-01   -.153E-03 0.160E-03 0.160E-03
   0.197E+03 -.190E+03 0.190E+03   -.196E+03 0.190E+03 -.190E+03   -.246E+00 -.103E+00 0.103E+00   -.147E-03 -.720E-04 0.720E-04
   -.191E+03 -.191E+03 0.191E+03   0.191E+03 0.191E+03 -.191E+03   0.117E+00 0.117E+00 -.117E+00   0.229E-04 0.229E-04 -.229E-04
   -.190E+03 0.190E+03 0.197E+03   0.190E+03 -.190E+03 -.196E+03   -.103E+00 0.103E+00 -.246E+00   -.720E-04 0.720E-04 -.147E-03
   0.176E+03 0.176E+03 0.187E+03   -.176E+03 -.176E+03 -.187E+03   0.764E-01 0.764E-01 -.447E+00   -.160E-03 -.160E-03 -.153E-03
   0.222E+03 -.222E+03 0.222E+03   -.225E+03 0.225E+03 -.225E+03   0.343E+01 -.343E+01 0.343E+01   -.407E-03 0.407E-03 -.407E-03
   0.176E+03 -.187E+03 -.176E+03   -.176E+03 0.187E+03 0.176E+03   0.764E-01 0.447E+00 -.764E-01   -.160E-03 0.153E-03 0.160E-03
   0.197E+03 0.190E+03 -.190E+03   -.196E+03 -.190E+03 0.190E+03   -.246E+00 0.103E+00 -.103E+00   -.147E-03 0.720E-04 -.720E-04
   -.187E+03 0.176E+03 -.176E+03   0.187E+03 -.176E+03 0.176E+03   0.447E+00 0.764E-01 -.764E-01   0.153E-03 -.160E-03 0.160E-03
   -.190E+03 -.197E+03 -.190E+03   0.190E+03 0.196E+03 0.190E+03   -.103E+00 0.246E+00 -.103E+00   -.720E-04 0.147E-03 -.720E-04
   -.187E+03 -.176E+03 0.176E+03   0.187E+03 0.176E+03 -.176E+03   0.447E+00 -.764E-01 0.764E-01   0.153E-03 0.160E-03 -.160E-03
   0.176E+03 -.176E+03 -.187E+03   -.176E+03 0.176E+03 0.187E+03   0.764E-01 -.764E-01 0.447E+00   -.160E-03 0.160E-03 0.153E-03
   -.191E+03 0.191E+03 -.191E+03   0.191E+03 -.191E+03 0.191E+03   0.117E+00 -.117E+00 0.117E+00   0.229E-04 -.229E-04 0.229E-04
   0.176E+03 0.187E+03 0.176E+03   -.176E+03 -.187E+03 -.176E+03   0.764E-01 -.447E+00 0.764E-01   -.160E-03 -.153E-03 -.160E-03
   -.222E+03 -.222E+03 -.222E+03   0.225E+03 0.225E+03 0.225E+03   -.343E+01 -.343E+01 -.343E+01   0.407E-03 0.407E-03 0.407E-03
   -.197E+03 0.190E+03 0.190E+03   0.196E+03 -.190E+03 -.190E+03   0.246E+00 0.103E+00 0.103E+00   0.147E-03 0.720E-04 0.720E-04
   0.190E+03 0.190E+03 -.197E+03   -.190E+03 -.190E+03 0.196E+03   0.103E+00 0.103E+00 0.246E+00   0.720E-04 0.720E-04 0.147E-03
   0.190E+03 -.197E+03 0.190E+03   -.190E+03 0.196E+03 -.190E+03   0.103E+00 0.246E+00 0.103E+00   0.720E-04 0.147E-03 0.720E-04
 -----------------------------------------------------------------------------------------------
   -.962E-06 -.962E-06 -.168E-06   -.284E-13 0.199E-12 0.256E-12   -.486E-15 -.472E-15 0.444E-15   -.119E-11 0.704E-11 -.187E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.00000     -0.00000         0.000000      0.000000     -0.000000
      2.38405      7.18541      7.18541        -0.009342     -0.009342     -0.009342
      4.80136      0.00000      4.80136         0.000000      0.000000     -0.000000
      4.80136      4.80136     -0.00000         0.000000      0.000000     -0.000000
      7.21868      2.41732      7.18541         0.009342      0.009342     -0.009342
      7.21868      7.18541      2.41732         0.009342     -0.009342      0.009342
      2.38405      2.41732      2.41732        -0.009342      0.009342      0.009342
      1.22106      1.21318      6.02243         0.005497     -0.006335      0.005497
      8.38166      8.38954      6.02243        -0.005497      0.006335      0.005497
      3.60443      1.19694      8.40579        -0.032546      0.032546     -0.032546
      5.99830      8.40579      8.40579         0.032546     -0.032546     -0.032546
      1.22106      3.58030      8.38954         0.005497     -0.005497      0.006335
      8.38166      6.02243      8.38954        -0.005497      0.005497      0.006335
      3.58818      3.58030      6.02243         0.006335     -0.005497      0.005497
      6.01455      6.02243      6.02243        -0.006335      0.005497      0.005497
      3.60443      8.40579      1.19694        -0.032546     -0.032546      0.032546
      3.58818      6.02243      3.58030         0.006335      0.005497     -0.005497
      1.22106      6.02243      1.21318         0.005497      0.005497     -0.006335
      1.22106      8.38954      3.58030         0.005497      0.006335     -0.005497
      8.38166      3.58030      1.21318        -0.005497     -0.005497     -0.006335
      8.38166      1.21318      3.58030        -0.005497     -0.006335     -0.005497
      5.99830      1.19694      1.19694         0.032546      0.032546      0.032546
      6.01455      3.58030      3.58030        -0.006335     -0.005497     -0.005497
      1.05986      1.09303      3.74150         0.007120     -0.024072     -0.007120
      6.12909      8.27500      6.14057        -0.013372      0.013372      0.026091
      3.72297      1.07840      1.07840         0.021523     -0.021523     -0.021523
      8.26352      8.27500      8.27500        -0.026091      0.013372      0.013372
      1.05986      3.74150      1.09303         0.007120     -0.007120     -0.024072
      6.12909      6.14057      8.27500        -0.013372      0.026091      0.013372
      3.70833      3.74150      3.74150         0.024072     -0.007120     -0.007120
      8.24244      6.16165      6.16165        -0.008697      0.008697      0.008697
      1.05986      5.86122      8.50970         0.007120      0.007120      0.024072
      3.47364      8.27500      3.46216         0.013372      0.013372     -0.026091
      1.05986      8.50970      5.86122         0.007120      0.024072      0.007120
      3.47364      6.14057      1.32772         0.013372      0.026091     -0.013372
      3.72297      8.52433      8.52433         0.021523      0.021523      0.021523
      1.36029      6.16165      3.44107         0.008697      0.008697     -0.008697
      3.70833      5.86122      5.86122         0.024072      0.007120      0.007120
      1.33921      8.27500      1.32772         0.026091      0.013372     -0.013372
      5.87976      1.07840      8.52433        -0.021523     -0.021523      0.021523
      3.47364      1.32772      6.14057         0.013372     -0.013372      0.026091
      8.54286      3.74150      8.50970        -0.007120     -0.007120      0.024072
      1.36029      3.44107      6.16165         0.008697     -0.008697      0.008697
      8.54286      1.09303      5.86122        -0.007120     -0.024072      0.007120
      1.33921      1.32772      8.27500         0.026091     -0.013372      0.013372
      5.89439      3.74150      5.86122        -0.024072     -0.007120      0.007120
      3.47364      3.46216      8.27500         0.013372     -0.026091      0.013372
      5.89439      5.86122      3.74150        -0.024072      0.007120     -0.007120
      8.54286      5.86122      1.09303        -0.007120      0.007120     -0.024072
      5.87976      8.52433      1.07840        -0.021523      0.021523     -0.021523
      8.54286      8.50970      3.74150        -0.007120      0.024072     -0.007120
      8.24244      3.44107      3.44107        -0.008697     -0.008697     -0.008697
      8.26352      1.32772      1.32772        -0.026091     -0.013372     -0.013372
      6.12909      1.32772      3.46216        -0.013372     -0.013372     -0.026091
      6.12909      3.46216      1.32772        -0.013372     -0.026091     -0.013372
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -300.27198703 eV

  energy  without entropy=     -300.27198703  energy(sigma->0) =     -300.27198703
 
 d Force = 0.3464106E-02[-0.153E-03, 0.708E-02]  d Energy = 0.3379693E-02 0.844E-04
 d Force =-0.2367111E+01[-0.244E+01,-0.230E+01]  d Ewald  =-0.2367289E+01 0.178E-03


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


    POTLOK:  cpu time    0.1015: real time    0.1020


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




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


    WAVPRE:  cpu time    0.0201: real time    0.0217
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.9075: real time    0.9130
     LOOP+:  cpu time  119.4697: real time  120.2939


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


    POTLOK:  cpu time    0.0957: real time    0.1057
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   11.9394: real time   12.0144
 BZINTS: Fermi energy:  6.978866;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523272
       DOS:  cpu time    0.0055: real time    0.0055
    CHARGE:  cpu time    0.5201: real time    0.5233
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   12.5759: real time   12.6643

 eigenvalue-minimisations  :  7680
 total energy-change (2. order) : 0.2602612E-01  (-0.6272123E-01)
 number of electron     452.9999935 magnetization       0.0012465
 augmentation part      132.0071195 magnetization       0.0008968

 Broyden mixing:
  rms(total) = 0.42433E-01    rms(broyden)= 0.42155E-01
  rms(prec ) = 0.44942E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29634.36819813
  -Hartree energ DENC   =    -22797.12943769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.40587535
  PAW double counting   =     63306.72225948   -66150.48140128
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.40103912
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.24595934 eV

  energy without entropy =     -300.24595934  energy(sigma->0) =     -300.24595934


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




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


    POTLOK:  cpu time    0.0960: real time    0.0968
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    9.6071: real time    9.6690
 BZINTS: Fermi energy:  6.980004;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.522821
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5265: real time    0.5298
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   10.2497: real time   10.3157

 eigenvalue-minimisations  :  5952
 total energy-change (2. order) :-0.2521000E-01  (-0.2623542E-01)
 number of electron     452.9999935 magnetization       0.0011974
 augmentation part      131.9884660 magnetization       0.0008622

 Broyden mixing:
  rms(total) = 0.22699E-01    rms(broyden)= 0.22678E-01
  rms(prec ) = 0.25652E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7259
  0.7259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29634.36819813
  -Hartree energ DENC   =    -22797.58843476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.41849600
  PAW double counting   =     63317.54634638   -66161.41687906
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.86848183
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27116934 eV

  energy without entropy =     -300.27116934  energy(sigma->0) =     -300.27116934


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




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


    POTLOK:  cpu time    0.0963: real time    0.0970
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.2148: real time   10.2808
 BZINTS: Fermi energy:  6.978166;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523336
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5215: real time    0.5249
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   10.8527: real time   10.9230

 eigenvalue-minimisations  :  6336
 total energy-change (2. order) :-0.9385797E-03  (-0.6694414E-03)
 number of electron     452.9999935 magnetization       0.0011616
 augmentation part      132.0162978 magnetization       0.0008383

 Broyden mixing:
  rms(total) = 0.16380E-01    rms(broyden)= 0.16377E-01
  rms(prec ) = 0.19058E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7442
  0.7442  0.7442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29634.36819813
  -Hartree energ DENC   =    -22796.93953204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.39411680
  PAW double counting   =     63317.96396911   -66161.68353834
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.64490739
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27210792 eV

  energy without entropy =     -300.27210792  energy(sigma->0) =     -300.27210792


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




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


    POTLOK:  cpu time    0.0949: real time    0.0968
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.6641: real time   10.7325
 BZINTS: Fermi energy:  6.979925;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.521582
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5250: real time    0.5281
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   11.3043: real time   11.3777

 eigenvalue-minimisations  :  6720
 total energy-change (2. order) : 0.1371386E-02  (-0.1643149E-03)
 number of electron     452.9999935 magnetization       0.0011168
 augmentation part      131.9820173 magnetization       0.0008023

 Broyden mixing:
  rms(total) = 0.22114E-01    rms(broyden)= 0.22106E-01
  rms(prec ) = 0.30246E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7146
  0.9693  0.9693  0.2052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29634.36819813
  -Hartree energ DENC   =    -22797.82544257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.41807209
  PAW double counting   =     63318.79201765   -66162.67119112
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.62197652
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27073654 eV

  energy without entropy =     -300.27073654  energy(sigma->0) =     -300.27073654


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




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


    POTLOK:  cpu time    0.0913: real time    0.0961
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time   10.7200: real time   10.7878
 BZINTS: Fermi energy:  6.981342;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523862
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5232: real time    0.5268
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   11.3549: real time   11.4312

 eigenvalue-minimisations  :  6720
 total energy-change (2. order) :-0.1634184E-02  (-0.1002687E-03)
 number of electron     452.9999935 magnetization       0.0010654
 augmentation part      131.9792313 magnetization       0.0007642

 Broyden mixing:
  rms(total) = 0.13083E-01    rms(broyden)= 0.13073E-01
  rms(prec ) = 0.16574E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7579
  1.2058  1.2058  0.4470  0.1731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29634.36819813
  -Hartree energ DENC   =    -22797.90719042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.41872408
  PAW double counting   =     63318.54206860   -66162.43562015
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.52813676
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27237072 eV

  energy without entropy =     -300.27237072  energy(sigma->0) =     -300.27237072


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




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


    POTLOK:  cpu time    0.0954: real time    0.0961
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.4167: real time   10.4848
 BZINTS: Fermi energy:  6.978313;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.522889
       DOS:  cpu time    0.0051: real time    0.0052
    CHARGE:  cpu time    0.5284: real time    0.5320
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   11.0612: real time   11.1338

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) : 0.7266644E-03  (-0.3088989E-04)
 number of electron     452.9999935 magnetization       0.0009521
 augmentation part      132.0105841 magnetization       0.0006627

 Broyden mixing:
  rms(total) = 0.68169E-02    rms(broyden)= 0.68141E-02
  rms(prec ) = 0.77258E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9285
  2.2006  1.1596  0.7979  0.3168  0.1677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29634.36819813
  -Hartree energ DENC   =    -22797.08754103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.39421739
  PAW double counting   =     63317.03974987   -66160.78588382
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.46997039
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27164406 eV

  energy without entropy =     -300.27164406  energy(sigma->0) =     -300.27164406


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.0975
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   11.4861: real time   11.5607
 BZINTS: Fermi energy:  6.979222;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523171
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.5202: real time    0.5234
    MIXING:  cpu time    0.0028: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   12.1235: real time   12.2023

 eigenvalue-minimisations  :  7296
 total energy-change (2. order) :-0.1690629E-03  (-0.8381599E-05)
 number of electron     452.9999935 magnetization       0.0008814
 augmentation part      132.0018993 magnetization       0.0006242

 Broyden mixing:
  rms(total) = 0.18427E-02    rms(broyden)= 0.18421E-02
  rms(prec ) = 0.21808E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9476
  2.3780  1.0140  0.9030  0.9030  0.3191  0.1683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29634.36819813
  -Hartree energ DENC   =    -22797.34819868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.40020015
  PAW double counting   =     63316.66263242   -66160.44977893
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.17445202
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27181312 eV

  energy without entropy =     -300.27181312  energy(sigma->0) =     -300.27181312


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0906: real time    0.0964
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    7.0879: real time    7.1322
 BZINTS: Fermi energy:  6.979207;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523075
       DOS:  cpu time    0.0052: real time    0.0052
    CHARGE:  cpu time    0.5238: real time    0.5270
    MIXING:  cpu time    0.0029: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    7.7234: real time    7.7768

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.7023015E-04  (-0.1462146E-05)
 number of electron     452.9999935 magnetization       0.0008081
 augmentation part      132.0006404 magnetization       0.0005693

 Broyden mixing:
  rms(total) = 0.12758E-02    rms(broyden)= 0.12755E-02
  rms(prec ) = 0.14095E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0406
  2.4486  1.3487  1.3487  0.9301  0.7196  0.3200  0.1682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29634.36819813
  -Hartree energ DENC   =    -22797.34756978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.39970927
  PAW double counting   =     63317.95159879   -66161.74086495
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.17240016
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27174289 eV

  energy without entropy =     -300.27174289  energy(sigma->0) =     -300.27174289


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




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


    POTLOK:  cpu time    0.0918: real time    0.0973
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    6.2328: real time    6.2728
 BZINTS: Fermi energy:  6.979144;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523083
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5251: real time    0.5288
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    6.8706: real time    6.9199

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.1454478E-04  (-0.4812194E-06)
 number of electron     452.9999935 magnetization       0.0007405
 augmentation part      132.0014815 magnetization       0.0005219

 Broyden mixing:
  rms(total) = 0.65987E-03    rms(broyden)= 0.65987E-03
  rms(prec ) = 0.68559E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1177
  2.5909  1.5850  1.5850  0.9968  0.8479  0.8479  0.3199  0.1682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29634.36819813
  -Hartree energ DENC   =    -22797.32340331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.39888673
  PAW double counting   =     63318.63705306   -66162.42044857
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.20162927
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27175743 eV

  energy without entropy =     -300.27175743  energy(sigma->0) =     -300.27175743


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0969
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    5.8561: real time    5.8935
 BZINTS: Fermi energy:  6.979154;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523077
       DOS:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    5.9689: real time    6.0076

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.5067559E-05  (-0.1068597E-06)
 number of electron     452.9999935 magnetization       0.0007405
 augmentation part      132.0014815 magnetization       0.0005219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29634.36819813
  -Hartree energ DENC   =    -22797.32623879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.39920487
  PAW double counting   =     63318.57729347   -66162.36368392
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.19611193
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27175237 eV

  energy without entropy =     -300.27175237  energy(sigma->0) =     -300.27175237


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




 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 -74.4886       2 -74.3592       3 -74.4886       4 -74.4886       5 -74.3592
       6 -74.3592       7 -74.3592       8 -66.5695       9 -66.5695      10 -66.5766
      11 -66.5766      12 -66.5695      13 -66.5695      14 -66.5695      15 -66.5695
      16 -66.5766      17 -66.5695      18 -66.5695      19 -66.5695      20 -66.5695
      21 -66.5695      22 -66.5766      23 -66.5695      24 -85.4096      25 -85.6234
      26 -85.5282      27 -85.6234      28 -85.4096      29 -85.6234      30 -85.4096
      31 -85.0870      32 -85.4096      33 -85.6234      34 -85.4096      35 -85.6234
      36 -85.5282      37 -85.0870      38 -85.4096      39 -85.6234      40 -85.5282
      41 -85.6234      42 -85.4096      43 -85.0870      44 -85.4096      45 -85.6234
      46 -85.4096      47 -85.6234      48 -85.4096      49 -85.4096      50 -85.5282
      51 -85.4096      52 -85.0870      53 -85.6234      54 -85.6234      55 -85.6234
 
 
 
 E-fermi :   6.9792     XC(G=0): -10.6665     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6267      1.00000
      2     -51.6237      1.00000
      3     -51.6237      1.00000
      4     -51.6237      1.00000
      5     -51.6230      1.00000
      6     -51.6230      1.00000
      7     -51.6200      1.00000
      8     -51.6200      1.00000
      9     -51.6200      1.00000
     10     -51.6199      1.00000
     11     -51.6199      1.00000
     12     -51.6199      1.00000
     13     -51.6063      1.00000
     14     -51.6063      1.00000
     15     -51.6059      1.00000
     16     -51.6059      1.00000
     17     -51.6059      1.00000
     18     -51.6057      1.00000
     19     -51.6057      1.00000
     20     -51.6057      1.00000
     21     -51.6049      1.00000
     22     -51.6042      1.00000
     23     -51.6042      1.00000
     24     -51.6042      1.00000
     25     -51.5993      1.00000
     26     -51.5993      1.00000
     27     -51.5993      1.00000
     28     -51.5992      1.00000
     29     -51.5992      1.00000
     30     -51.5978      1.00000
     31     -51.5978      1.00000
     32     -51.5978      1.00000
     33     -51.5969      1.00000
     34     -51.5928      1.00000
     35     -51.5928      1.00000
     36     -51.5928      1.00000
     37     -51.5573      1.00000
     38     -51.5572      1.00000
     39     -51.5572      1.00000
     40     -51.5572      1.00000
     41     -51.5567      1.00000
     42     -51.5567      1.00000
     43     -51.5561      1.00000
     44     -51.5561      1.00000
     45     -51.5561      1.00000
     46     -51.5558      1.00000
     47     -51.5558      1.00000
     48     -51.5558      1.00000
     49      -8.7790      1.00000
     50      -7.9380      1.00000
     51      -7.9380      1.00000
     52      -7.9380      1.00000
     53      -7.8215      1.00000
     54      -7.8215      1.00000
     55      -7.8139      1.00000
     56      -7.1835      1.00000
     57      -6.9572      1.00000
     58      -6.9572      1.00000
     59      -6.8350      1.00000
     60      -6.8350      1.00000
     61      -6.8350      1.00000
     62      -6.7700      1.00000
     63      -6.7700      1.00000
     64      -6.7700      1.00000
     65      -6.7378      1.00000
     66      -6.7378      1.00000
     67      -6.7378      1.00000
     68      -6.4394      1.00000
     69      -6.4394      1.00000
     70      -6.4394      1.00000
     71      -6.3265      1.00000
     72      -6.3265      1.00000
     73      -6.3265      1.00000
     74      -6.1757      1.00000
     75      -6.1757      1.00000
     76      -6.1757      1.00000
     77      -6.0467      1.00000
     78      -5.8248      1.00000
     79      -5.8248      1.00000
     80      -5.8248      1.00000
     81      -1.5931      1.00000
     82      -0.7921      1.00000
     83      -0.2601      1.00000
     84      -0.2601      1.00000
     85      -0.2601      1.00000
     86      -0.0166      1.00000
     87      -0.0166      1.00000
     88       0.1764      1.00000
     89       0.1764      1.00000
     90       0.1764      1.00000
     91       0.3632      1.00000
     92       0.5029      1.00000
     93       0.5029      1.00000
     94       0.5464      1.00000
     95       0.5464      1.00000
     96       0.5464      1.00000
     97       0.9886      1.00000
     98       0.9886      1.00000
     99       1.0730      1.00000
    100       1.0730      1.00000
    101       1.0730      1.00000
    102       1.1490      1.00000
    103       1.1490      1.00000
    104       1.1490      1.00000
    105       1.4577      1.00000
    106       1.7709      1.00000
    107       1.7709      1.00000
    108       1.7709      1.00000
    109       1.8987      1.00000
    110       1.8987      1.00000
    111       1.9020      1.00000
    112       1.9365      1.00000
    113       1.9365      1.00000
    114       1.9365      1.00000
    115       1.9395      1.00000
    116       1.9395      1.00000
    117       1.9395      1.00000
    118       1.9837      1.00000
    119       1.9837      1.00000
    120       2.0381      1.00000
    121       2.0711      1.00000
    122       2.0711      1.00000
    123       2.0711      1.00000
    124       2.0986      1.00000
    125       2.0986      1.00000
    126       2.0986      1.00000
    127       2.2660      1.00000
    128       2.2660      1.00000
    129       2.2660      1.00000
    130       2.3523      1.00000
    131       2.3523      1.00000
    132       2.5057      1.00000
    133       2.5057      1.00000
    134       2.5057      1.00000
    135       2.5164      1.00000
    136       2.5164      1.00000
    137       2.8771      1.00000
    138       2.9326      1.00000
    139       2.9326      1.00000
    140       2.9326      1.00000
    141       2.9412      1.00000
    142       2.9412      1.00000
    143       2.9412      1.00000
    144       3.0240      1.00000
    145       3.0240      1.00000
    146       3.0240      1.00000
    147       3.0297      1.00000
    148       3.0297      1.00000
    149       3.0297      1.00000
    150       3.0607      1.00000
    151       3.0607      1.00000
    152       3.2369      1.00000
    153       3.2369      1.00000
    154       3.2369      1.00000
    155       3.5318      1.00000
    156       3.5318      1.00000
    157       3.5318      1.00000
    158       3.6553      1.00000
    159       3.9320      1.00000
    160       3.9320      1.00000
    161       3.9320      1.00000
    162       4.0831      1.00000
    163       4.0831      1.00000
    164       4.0831      1.00000
    165       4.2223      1.00000
    166       4.2223      1.00000
    167       4.2223      1.00000
    168       4.4424      1.00000
    169       4.4424      1.00000
    170       4.4424      1.00000
    171       4.7396      1.00000
    172       4.7396      1.00000
    173       4.7396      1.00000
    174       4.7823      1.00000
    175       4.7823      1.00000
    176       4.7848      1.00000
    177       5.1129      1.00000
    178       5.1129      1.00000
    179       5.1502      1.00000
    180       5.1502      1.00000
    181       5.1502      1.00000
    182       5.3348      1.00000
    183       5.3348      1.00000
    184       5.3348      1.00000
    185       5.3870      1.00000
    186       5.6011      1.00000
    187       5.6011      1.00000
    188       5.6011      1.00000
    189       5.6228      1.00000
    190       5.6228      1.00000
    191       5.6228      1.00000
    192       5.6322      1.00000
    193       5.6322      1.00000
    194       5.6322      1.00000
    195       5.6626      1.00000
    196       5.6626      1.00000
    197       5.6626      1.00000
    198       5.6707      1.00000
    199       5.6707      1.00000
    200       5.6707      1.00000
    201       5.6892      1.00000
    202       5.6976      1.00000
    203       5.6976      1.00000
    204       5.7545      1.00000
    205       5.7545      1.00000
    206       5.7545      1.00000
    207       5.7802      1.00000
    208       5.7802      1.00000
    209       5.7802      1.00000
    210       5.8682      1.00000
    211       5.8682      1.00000
    212       5.8682      1.00000
    213       6.0092      1.00000
    214       6.0092      1.00000
    215       6.0428      1.00000
    216       6.1560      1.00000
    217       6.1560      1.00000
    218       6.1560      1.00000
    219       6.2784      1.00000
    220       6.2784      1.00000
    221       6.2784      1.00000
    222       6.3794      1.00000
    223       6.3794      1.00000
    224       6.3794      1.00000
    225       6.5492      1.16557
    226       6.5492      1.22342
    227       6.5492      1.22342
    228       6.6005      1.19261
    229       6.6005      0.88422
    230       6.6005      0.87372
    231       6.7206      0.50211
    232       6.7206      0.37977
    233       6.9322      0.01735
    234       6.9322      0.01365
    235       6.9322      0.01305
    236       7.0012      0.00000
    237       7.9789      0.00000
    238       7.9789      0.00000
    239       7.9789      0.00000
    240       7.9909      0.00000
    241       7.9909      0.00000
    242       7.9909      0.00000
    243       8.0760      0.00000
    244       8.1038      0.00000
    245       8.1038      0.00000
    246       8.1038      0.00000
    247       8.1484      0.00000
    248       8.1484      0.00000
    249       8.2340      0.00000
    250       8.2340      0.00000
    251       8.2340      0.00000
    252       8.4367      0.00000
    253       8.4367      0.00000
    254       8.4675      0.00000
    255       8.4675      0.00000
    256       8.4675      0.00000
    257       8.9133      0.00000
    258       9.0918      0.00000
    259       9.0918      0.00000
    260       9.0918      0.00000
    261       9.7917      0.00000
    262      10.9197      0.00000
    263      10.9197      0.00000
    264      10.9396      0.00000
    265      10.9396      0.00000
    266      10.9396      0.00000
    267      11.2885      0.00000
    268      11.2885      0.00000
    269      11.2885      0.00000
    270      11.2967      0.00000
    271      11.2967      0.00000
    272      11.3101      0.00000
    273      11.7060      0.00000
    274      11.7060      0.00000
    275      11.7060      0.00000
    276      11.9988      0.00000
    277      11.9988      0.00000
    278      11.9988      0.00000
    279      12.3757      0.00000
    280      12.4374      0.00000
    281      12.4374      0.00000
    282      12.4374      0.00000
    283      12.4948      0.00000
    284      12.7075      0.00000
    285      12.7075      0.00000
    286      12.7075      0.00000
    287      12.7850      0.00000
    288      12.7850      0.00000
    289      12.9936      0.00000
    290      12.9936      0.00000
    291      12.9936      0.00000
    292      13.0416      0.00000
    293      13.0416      0.00000
    294      13.0416      0.00000
    295      13.0722      0.00000
    296      13.0722      0.00000
    297      13.0759      0.00000
    298      13.0759      0.00000
    299      13.0759      0.00000
    300      13.3646      0.00000
    301      13.3646      0.00000
    302      13.3646      0.00000
    303      13.3932      0.00000
    304      13.3932      0.00000
    305      13.6368      0.00000
    306      13.7282      0.00000
    307      13.7282      0.00000
    308      13.7282      0.00000
    309      13.9250      0.00000
    310      13.9250      0.00000
    311      14.7221      0.00000
    312      14.7221      0.00000
    313      14.7221      0.00000
    314      14.8318      0.00000
    315      14.8318      0.00000
    316      14.8318      0.00000
    317      14.8520      0.00000
    318      15.0048      0.00000
    319      15.0048      0.00000
    320      15.0048      0.00000
    321      15.3147      0.00000
    322      15.3328      0.00000
    323      15.3328      0.00000
    324      15.3328      0.00000
    325      15.3517      0.00000
    326      15.3517      0.00000
    327      15.3517      0.00000
    328      15.3956      0.00000
    329      15.3956      0.00000
    330      15.4286      0.00000
    331      15.5912      0.00000
    332      15.5912      0.00000
    333      15.5912      0.00000
    334      15.6074      0.00000
    335      15.6074      0.00000
    336      15.6074      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6261      1.00000
      2     -51.6253      1.00000
      3     -51.6237      1.00000
      4     -51.6237      1.00000
      5     -51.6230      1.00000
      6     -51.6216      1.00000
      7     -51.6203      1.00000
      8     -51.6201      1.00000
      9     -51.6201      1.00000
     10     -51.6200      1.00000
     11     -51.6198      1.00000
     12     -51.6198      1.00000
     13     -51.6063      1.00000
     14     -51.6063      1.00000
     15     -51.6059      1.00000
     16     -51.6059      1.00000
     17     -51.6059      1.00000
     18     -51.6058      1.00000
     19     -51.6056      1.00000
     20     -51.6056      1.00000
     21     -51.6047      1.00000
     22     -51.6043      1.00000
     23     -51.6042      1.00000
     24     -51.6042      1.00000
     25     -51.5994      1.00000
     26     -51.5994      1.00000
     27     -51.5994      1.00000
     28     -51.5992      1.00000
     29     -51.5992      1.00000
     30     -51.5978      1.00000
     31     -51.5978      1.00000
     32     -51.5978      1.00000
     33     -51.5969      1.00000
     34     -51.5928      1.00000
     35     -51.5928      1.00000
     36     -51.5928      1.00000
     37     -51.5574      1.00000
     38     -51.5572      1.00000
     39     -51.5572      1.00000
     40     -51.5570      1.00000
     41     -51.5568      1.00000
     42     -51.5567      1.00000
     43     -51.5561      1.00000
     44     -51.5561      1.00000
     45     -51.5561      1.00000
     46     -51.5558      1.00000
     47     -51.5558      1.00000
     48     -51.5558      1.00000
     49      -8.5720      1.00000
     50      -8.4808      1.00000
     51      -7.9112      1.00000
     52      -7.9112      1.00000
     53      -7.7953      1.00000
     54      -7.7734      1.00000
     55      -7.3273      1.00000
     56      -7.2977      1.00000
     57      -7.1976      1.00000
     58      -7.0679      1.00000
     59      -7.0679      1.00000
     60      -6.9908      1.00000
     61      -6.7238      1.00000
     62      -6.7238      1.00000
     63      -6.7163      1.00000
     64      -6.6598      1.00000
     65      -6.5870      1.00000
     66      -6.5870      1.00000
     67      -6.5809      1.00000
     68      -6.4765      1.00000
     69      -6.4539      1.00000
     70      -6.3457      1.00000
     71      -6.3457      1.00000
     72      -6.3162      1.00000
     73      -6.3162      1.00000
     74      -6.2700      1.00000
     75      -6.2481      1.00000
     76      -6.2481      1.00000
     77      -5.9373      1.00000
     78      -5.9072      1.00000
     79      -5.8444      1.00000
     80      -5.8444      1.00000
     81      -1.0939      1.00000
     82      -0.9552      1.00000
     83      -0.5476      1.00000
     84      -0.4139      1.00000
     85      -0.0140      1.00000
     86       0.1331      1.00000
     87       0.1331      1.00000
     88       0.1579      1.00000
     89       0.1843      1.00000
     90       0.1843      1.00000
     91       0.2638      1.00000
     92       0.2638      1.00000
     93       0.3240      1.00000
     94       0.3813      1.00000
     95       0.4209      1.00000
     96       0.5534      1.00000
     97       0.5534      1.00000
     98       0.9498      1.00000
     99       1.1004      1.00000
    100       1.1595      1.00000
    101       1.2613      1.00000
    102       1.2781      1.00000
    103       1.3595      1.00000
    104       1.3595      1.00000
    105       1.3645      1.00000
    106       1.4917      1.00000
    107       1.5001      1.00000
    108       1.5001      1.00000
    109       1.5225      1.00000
    110       1.5574      1.00000
    111       1.7928      1.00000
    112       1.7933      1.00000
    113       1.7933      1.00000
    114       1.8004      1.00000
    115       1.8335      1.00000
    116       1.8802      1.00000
    117       1.8984      1.00000
    118       1.8984      1.00000
    119       1.9028      1.00000
    120       2.1247      1.00000
    121       2.3086      1.00000
    122       2.3225      1.00000
    123       2.3351      1.00000
    124       2.3351      1.00000
    125       2.3651      1.00000
    126       2.3741      1.00000
    127       2.4280      1.00000
    128       2.4280      1.00000
    129       2.5890      1.00000
    130       2.5982      1.00000
    131       2.5982      1.00000
    132       2.6100      1.00000
    133       2.6254      1.00000
    134       2.6254      1.00000
    135       2.6540      1.00000
    136       2.6679      1.00000
    137       2.6679      1.00000
    138       2.6832      1.00000
    139       2.8124      1.00000
    140       2.8462      1.00000
    141       2.9437      1.00000
    142       2.9653      1.00000
    143       2.9835      1.00000
    144       2.9835      1.00000
    145       3.0720      1.00000
    146       3.0720      1.00000
    147       3.1178      1.00000
    148       3.1178      1.00000
    149       3.1463      1.00000
    150       3.1865      1.00000
    151       3.2515      1.00000
    152       3.2515      1.00000
    153       3.4389      1.00000
    154       3.4389      1.00000
    155       3.4499      1.00000
    156       3.4570      1.00000
    157       3.5726      1.00000
    158       3.7432      1.00000
    159       3.8822      1.00000
    160       3.8956      1.00000
    161       3.8956      1.00000
    162       4.0101      1.00000
    163       4.0101      1.00000
    164       4.0354      1.00000
    165       4.1421      1.00000
    166       4.1535      1.00000
    167       4.1569      1.00000
    168       4.1569      1.00000
    169       4.2802      1.00000
    170       4.2802      1.00000
    171       4.2830      1.00000
    172       4.3581      1.00000
    173       4.7718      1.00000
    174       4.7718      1.00000
    175       4.9150      1.00000
    176       4.9150      1.00000
    177       5.0853      1.00000
    178       5.1171      1.00000
    179       5.2764      1.00000
    180       5.3385      1.00000
    181       5.3440      1.00000
    182       5.3585      1.00000
    183       5.3743      1.00000
    184       5.4122      1.00000
    185       5.4380      1.00000
    186       5.4483      1.00000
    187       5.4483      1.00000
    188       5.5247      1.00000
    189       5.5299      1.00000
    190       5.5299      1.00000
    191       5.5958      1.00000
    192       5.5958      1.00000
    193       5.6063      1.00000
    194       5.6071      1.00000
    195       5.6322      1.00000
    196       5.6322      1.00000
    197       5.6568      1.00000
    198       5.6568      1.00000
    199       5.6578      1.00000
    200       5.6790      1.00000
    201       5.6808      1.00000
    202       5.6808      1.00000
    203       5.6838      1.00000
    204       5.7025      1.00000
    205       5.7366      1.00000
    206       5.7482      1.00000
    207       5.7482      1.00000
    208       5.7681      1.00000
    209       5.8008      1.00000
    210       5.8008      1.00000
    211       5.8624      1.00000
    212       5.9322      1.00000
    213       5.9782      1.00000
    214       5.9782      1.00000
    215       5.9866      1.00000
    216       6.1035      1.00000
    217       6.1288      1.00000
    218       6.1288      1.00000
    219       6.1718      1.00000
    220       6.1718      1.00000
    221       6.2566      1.00000
    222       6.2733      1.00000
    223       6.3779      1.00000
    224       6.3779      1.00000
    225       6.7252      1.05518
    226       6.7982      0.90769
    227       6.7982      0.90769
    228       6.9119      0.52020
    229       7.1542      0.04421
    230       7.1605      0.04092
    231       7.1605      0.02348
    232       7.2457      0.00528
    233       7.2672     -0.00048
    234       7.3250     -0.00071
    235       7.3342     -0.00072
    236       7.3342      0.00000
    237       7.4840      0.00000
    238       7.5305      0.00000
    239       7.5305      0.00000
    240       7.5814      0.00000
    241       7.6485      0.00000
    242       7.6485      0.00000
    243       7.6700      0.00000
    244       7.7440      0.00000
    245       7.9333      0.00000
    246       7.9333      0.00000
    247       7.9503      0.00000
    248       8.0322      0.00000
    249       8.0570      0.00000
    250       8.0570      0.00000
    251       8.1527      0.00000
    252       8.2000      0.00000
    253       8.2611      0.00000
    254       8.2611      0.00000
    255       8.3366      0.00000
    256       8.4350      0.00000
    257       9.5246      0.00000
    258       9.8609      0.00000
    259      10.0070      0.00000
    260      10.0855      0.00000
    261      10.1565      0.00000
    262      10.1565      0.00000
    263      10.4023      0.00000
    264      10.4023      0.00000
    265      10.4508      0.00000
    266      10.6593      0.00000
    267      11.1754      0.00000
    268      11.2601      0.00000
    269      11.2601      0.00000
    270      11.3053      0.00000
    271      11.5137      0.00000
    272      11.6016      0.00000
    273      11.6206      0.00000
    274      11.6206      0.00000
    275      11.8345      0.00000
    276      11.8631      0.00000
    277      11.9283      0.00000
    278      12.1274      0.00000
    279      12.1274      0.00000
    280      12.4701      0.00000
    281      12.4701      0.00000
    282      12.6888      0.00000
    283      12.7098      0.00000
    284      12.7098      0.00000
    285      12.7989      0.00000
    286      12.8119      0.00000
    287      12.8354      0.00000
    288      12.8354      0.00000
    289      12.9198      0.00000
    290      12.9198      0.00000
    291      12.9739      0.00000
    292      13.0283      0.00000
    293      13.1101      0.00000
    294      13.1101      0.00000
    295      13.1658      0.00000
    296      13.2064      0.00000
    297      13.2064      0.00000
    298      13.2820      0.00000
    299      13.2910      0.00000
    300      13.3064      0.00000
    301      13.3500      0.00000
    302      13.4581      0.00000
    303      13.6087      0.00000
    304      13.6192      0.00000
    305      13.6291      0.00000
    306      13.7826      0.00000
    307      13.7826      0.00000
    308      13.8904      0.00000
    309      13.9085      0.00000
    310      13.9185      0.00000
    311      13.9784      0.00000
    312      14.0621      0.00000
    313      14.2282      0.00000
    314      14.2282      0.00000
    315      14.2916      0.00000
    316      14.3029      0.00000
    317      14.4092      0.00000
    318      14.4836      0.00000
    319      14.4836      0.00000
    320      14.6945      0.00000
    321      14.6945      0.00000
    322      14.9414      0.00000
    323      14.9448      0.00000
    324      15.0092      0.00000
    325      15.0092      0.00000
    326      15.1690      0.00000
    327      15.1690      0.00000
    328      15.2031      0.00000
    329      15.2926      0.00000
    330      15.2940      0.00000
    331      15.3378      0.00000
    332      15.3378      0.00000
    333      15.4276      0.00000
    334      15.4836      0.00000
    335      15.5044      0.00000
    336      15.5113      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6253      1.00000
      2     -51.6253      1.00000
      3     -51.6252      1.00000
      4     -51.6237      1.00000
      5     -51.6215      1.00000
      6     -51.6215      1.00000
      7     -51.6211      1.00000
      8     -51.6202      1.00000
      9     -51.6201      1.00000
     10     -51.6201      1.00000
     11     -51.6197      1.00000
     12     -51.6197      1.00000
     13     -51.6062      1.00000
     14     -51.6062      1.00000
     15     -51.6061      1.00000
     16     -51.6060      1.00000
     17     -51.6059      1.00000
     18     -51.6059      1.00000
     19     -51.6055      1.00000
     20     -51.6052      1.00000
     21     -51.6047      1.00000
     22     -51.6047      1.00000
     23     -51.6042      1.00000
     24     -51.6040      1.00000
     25     -51.5994      1.00000
     26     -51.5994      1.00000
     27     -51.5994      1.00000
     28     -51.5992      1.00000
     29     -51.5992      1.00000
     30     -51.5978      1.00000
     31     -51.5978      1.00000
     32     -51.5978      1.00000
     33     -51.5969      1.00000
     34     -51.5928      1.00000
     35     -51.5928      1.00000
     36     -51.5928      1.00000
     37     -51.5575      1.00000
     38     -51.5572      1.00000
     39     -51.5570      1.00000
     40     -51.5570      1.00000
     41     -51.5569      1.00000
     42     -51.5568      1.00000
     43     -51.5561      1.00000
     44     -51.5561      1.00000
     45     -51.5561      1.00000
     46     -51.5558      1.00000
     47     -51.5558      1.00000
     48     -51.5558      1.00000
     49      -8.3822      1.00000
     50      -8.3129      1.00000
     51      -8.3129      1.00000
     52      -8.2380      1.00000
     53      -7.5259      1.00000
     54      -7.5259      1.00000
     55      -7.5126      1.00000
     56      -7.4720      1.00000
     57      -7.0989      1.00000
     58      -7.0989      1.00000
     59      -7.0863      1.00000
     60      -6.8806      1.00000
     61      -6.6246      1.00000
     62      -6.6242      1.00000
     63      -6.6242      1.00000
     64      -6.6212      1.00000
     65      -6.6115      1.00000
     66      -6.6003      1.00000
     67      -6.5406      1.00000
     68      -6.5406      1.00000
     69      -6.4285      1.00000
     70      -6.4285      1.00000
     71      -6.3696      1.00000
     72      -6.3548      1.00000
     73      -6.3301      1.00000
     74      -6.3096      1.00000
     75      -6.2455      1.00000
     76      -6.2455      1.00000
     77      -5.9274      1.00000
     78      -5.9035      1.00000
     79      -5.9035      1.00000
     80      -5.8389      1.00000
     81      -0.7451      1.00000
     82      -0.7451      1.00000
     83      -0.7289      1.00000
     84      -0.5397      1.00000
     85      -0.2933      1.00000
     86      -0.2834      1.00000
     87      -0.2834      1.00000
     88       0.2814      1.00000
     89       0.3182      1.00000
     90       0.3209      1.00000
     91       0.3209      1.00000
     92       0.4144      1.00000
     93       0.6241      1.00000
     94       0.6757      1.00000
     95       0.7264      1.00000
     96       0.7264      1.00000
     97       0.8472      1.00000
     98       0.9406      1.00000
     99       0.9406      1.00000
    100       0.9604      1.00000
    101       1.1364      1.00000
    102       1.1498      1.00000
    103       1.1498      1.00000
    104       1.1587      1.00000
    105       1.1983      1.00000
    106       1.1983      1.00000
    107       1.3044      1.00000
    108       1.3210      1.00000
    109       1.3210      1.00000
    110       1.3241      1.00000
    111       1.4409      1.00000
    112       1.6015      1.00000
    113       1.9564      1.00000
    114       1.9564      1.00000
    115       1.9646      1.00000
    116       1.9866      1.00000
    117       2.0097      1.00000
    118       2.0219      1.00000
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    120       2.1535      1.00000
    121       2.2975      1.00000
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    123       2.3128      1.00000
    124       2.4794      1.00000
    125       2.5124      1.00000
    126       2.5491      1.00000
    127       2.5791      1.00000
    128       2.5791      1.00000
    129       2.6133      1.00000
    130       2.6899      1.00000
    131       2.6899      1.00000
    132       2.6973      1.00000
    133       2.7250      1.00000
    134       2.7250      1.00000
    135       2.7276      1.00000
    136       2.7312      1.00000
    137       2.7422      1.00000
    138       2.7515      1.00000
    139       2.7808      1.00000
    140       2.7867      1.00000
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    142       2.8673      1.00000
    143       2.9061      1.00000
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    145       2.9561      1.00000
    146       2.9561      1.00000
    147       3.0369      1.00000
    148       3.0596      1.00000
    149       3.1043      1.00000
    150       3.1193      1.00000
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    154       3.4318      1.00000
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    156       3.6748      1.00000
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    159       3.8912      1.00000
    160       3.9169      1.00000
    161       3.9289      1.00000
    162       4.0401      1.00000
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    169       4.2790      1.00000
    170       4.3169      1.00000
    171       4.3699      1.00000
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    173       4.8739      1.00000
    174       4.8979      1.00000
    175       4.9034      1.00000
    176       4.9034      1.00000
    177       5.2031      1.00000
    178       5.2229      1.00000
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    182       5.3210      1.00000
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    184       5.4115      1.00000
    185       5.4141      1.00000
    186       5.4763      1.00000
    187       5.4763      1.00000
    188       5.4765      1.00000
    189       5.5762      1.00000
    190       5.5865      1.00000
    191       5.5865      1.00000
    192       5.5950      1.00000
    193       5.5987      1.00000
    194       5.6168      1.00000
    195       5.6168      1.00000
    196       5.6351      1.00000
    197       5.6621      1.00000
    198       5.6624      1.00000
    199       5.6639      1.00000
    200       5.6639      1.00000
    201       5.6772      1.00000
    202       5.6866      1.00000
    203       5.6866      1.00000
    204       5.6984      1.00000
    205       5.7017      1.00000
    206       5.7144      1.00000
    207       5.7214      1.00000
    208       5.7214      1.00000
    209       5.7619      1.00000
    210       5.8799      1.00000
    211       5.9145      1.00000
    212       5.9198      1.00000
    213       5.9198      1.00000
    214       5.9430      1.00000
    215       5.9430      1.00000
    216       5.9693      1.00000
    217       6.0136      1.00000
    218       6.0136      1.00000
    219       6.0290      1.00000
    220       6.0550      1.00000
    221       6.2141      1.00000
    222       6.2141      1.00000
    223       6.2475      1.00000
    224       6.4043      1.00000
    225       7.1217      0.30866
    226       7.1722      0.12142
    227       7.1722      0.12142
    228       7.2115     -0.02714
    229       7.2245      0.00489
    230       7.2245      0.00548
    231       7.3699     -0.02823
    232       7.3998     -0.01749
    233       7.4400     -0.00243
    234       7.4699     -0.00176
    235       7.4699     -0.00161
    236       7.5038      0.00000
    237       7.5932      0.00000
    238       7.5956      0.00000
    239       7.5956      0.00000
    240       7.5983      0.00000
    241       7.6860      0.00000
    242       7.6888      0.00000
    243       7.7063      0.00000
    244       7.7063      0.00000
    245       7.7243      0.00000
    246       7.7331      0.00000
    247       7.7331      0.00000
    248       7.7462      0.00000
    249       7.8149      0.00000
    250       7.8883      0.00000
    251       7.8883      0.00000
    252       8.0287      0.00000
    253       8.0621      0.00000
    254       8.0734      0.00000
    255       8.2770      0.00000
    256       8.2770      0.00000
    257      10.0253      0.00000
    258      10.0253      0.00000
    259      10.1144      0.00000
    260      10.1353      0.00000
    261      10.2776      0.00000
    262      10.2776      0.00000
    263      10.4382      0.00000
    264      10.4743      0.00000
    265      10.6020      0.00000
    266      10.6889      0.00000
    267      10.7339      0.00000
    268      10.7339      0.00000
    269      10.9048      0.00000
    270      10.9896      0.00000
    271      11.1172      0.00000
    272      11.1172      0.00000
    273      11.2717      0.00000
    274      11.2717      0.00000
    275      11.5041      0.00000
    276      11.8517      0.00000
    277      11.9138      0.00000
    278      12.1205      0.00000
    279      12.1205      0.00000
    280      12.3112      0.00000
    281      12.3112      0.00000
    282      12.3460      0.00000
    283      12.5542      0.00000
    284      12.6381      0.00000
    285      12.8116      0.00000
    286      12.8499      0.00000
    287      12.8499      0.00000
    288      12.8801      0.00000
    289      12.8801      0.00000
    290      12.8987      0.00000
    291      12.9501      0.00000
    292      13.0420      0.00000
    293      13.1490      0.00000
    294      13.1907      0.00000
    295      13.2905      0.00000
    296      13.3399      0.00000
    297      13.3399      0.00000
    298      13.3914      0.00000
    299      13.3914      0.00000
    300      13.3952      0.00000
    301      13.4580      0.00000
    302      13.4580      0.00000
    303      13.4748      0.00000
    304      13.5625      0.00000
    305      13.6855      0.00000
    306      13.6855      0.00000
    307      13.8007      0.00000
    308      13.8048      0.00000
    309      13.8154      0.00000
    310      13.8154      0.00000
    311      13.9422      0.00000
    312      14.0851      0.00000
    313      14.3431      0.00000
    314      14.3431      0.00000
    315      14.3667      0.00000
    316      14.5825      0.00000
    317      14.5825      0.00000
    318      14.7012      0.00000
    319      14.9137      0.00000
    320      14.9394      0.00000
    321      15.0244      0.00000
    322      15.0244      0.00000
    323      15.1273      0.00000
    324      15.1440      0.00000
    325      15.1440      0.00000
    326      15.1985      0.00000
    327      15.2838      0.00000
    328      15.2838      0.00000
    329      15.3774      0.00000
    330      15.4213      0.00000
    331      15.5272      0.00000
    332      15.5368      0.00000
    333      15.5893      0.00000
    334      15.5893      0.00000
    335      15.6843      0.00000
    336      15.7950      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6254      1.00000
      2     -51.6254      1.00000
      3     -51.6254      1.00000
      4     -51.6234      1.00000
      5     -51.6214      1.00000
      6     -51.6214      1.00000
      7     -51.6214      1.00000
      8     -51.6202      1.00000
      9     -51.6202      1.00000
     10     -51.6202      1.00000
     11     -51.6197      1.00000
     12     -51.6197      1.00000
     13     -51.6061      1.00000
     14     -51.6061      1.00000
     15     -51.6061      1.00000
     16     -51.6060      1.00000
     17     -51.6060      1.00000
     18     -51.6060      1.00000
     19     -51.6052      1.00000
     20     -51.6052      1.00000
     21     -51.6046      1.00000
     22     -51.6046      1.00000
     23     -51.6046      1.00000
     24     -51.6038      1.00000
     25     -51.5994      1.00000
     26     -51.5994      1.00000
     27     -51.5994      1.00000
     28     -51.5992      1.00000
     29     -51.5992      1.00000
     30     -51.5978      1.00000
     31     -51.5978      1.00000
     32     -51.5978      1.00000
     33     -51.5969      1.00000
     34     -51.5928      1.00000
     35     -51.5928      1.00000
     36     -51.5928      1.00000
     37     -51.5575      1.00000
     38     -51.5570      1.00000
     39     -51.5570      1.00000
     40     -51.5570      1.00000
     41     -51.5569      1.00000
     42     -51.5569      1.00000
     43     -51.5561      1.00000
     44     -51.5561      1.00000
     45     -51.5561      1.00000
     46     -51.5558      1.00000
     47     -51.5558      1.00000
     48     -51.5558      1.00000
     49      -8.2914      1.00000
     50      -8.2380      1.00000
     51      -8.2380      1.00000
     52      -8.2380      1.00000
     53      -7.7749      1.00000
     54      -7.7749      1.00000
     55      -7.7749      1.00000
     56      -7.5488      1.00000
     57      -6.8197      1.00000
     58      -6.8197      1.00000
     59      -6.8197      1.00000
     60      -6.7422      1.00000
     61      -6.6205      1.00000
     62      -6.6205      1.00000
     63      -6.6034      1.00000
     64      -6.6034      1.00000
     65      -6.6034      1.00000
     66      -6.5501      1.00000
     67      -6.5501      1.00000
     68      -6.5501      1.00000
     69      -6.4317      1.00000
     70      -6.4317      1.00000
     71      -6.4317      1.00000
     72      -6.3852      1.00000
     73      -6.3852      1.00000
     74      -6.3410      1.00000
     75      -6.3410      1.00000
     76      -6.3410      1.00000
     77      -5.9215      1.00000
     78      -5.9215      1.00000
     79      -5.9215      1.00000
     80      -5.8854      1.00000
     81      -0.6526      1.00000
     82      -0.6526      1.00000
     83      -0.6526      1.00000
     84      -0.5482      1.00000
     85      -0.3885      1.00000
     86      -0.3885      1.00000
     87      -0.3885      1.00000
     88       0.3910      1.00000
     89       0.4718      1.00000
     90       0.4718      1.00000
     91       0.4718      1.00000
     92       0.4747      1.00000
     93       0.4747      1.00000
     94       0.4747      1.00000
     95       0.5544      1.00000
     96       0.5544      1.00000
     97       0.9255      1.00000
     98       0.9255      1.00000
     99       0.9833      1.00000
    100       0.9833      1.00000
    101       0.9833      1.00000
    102       1.0594      1.00000
    103       1.0594      1.00000
    104       1.0594      1.00000
    105       1.2141      1.00000
    106       1.2141      1.00000
    107       1.2141      1.00000
    108       1.3543      1.00000
    109       1.7242      1.00000
    110       1.7242      1.00000
    111       1.7242      1.00000
    112       1.8435      1.00000
    113       1.9046      1.00000
    114       1.9046      1.00000
    115       1.9046      1.00000
    116       1.9738      1.00000
    117       1.9738      1.00000
    118       1.9957      1.00000
    119       1.9957      1.00000
    120       1.9957      1.00000
    121       2.3346      1.00000
    122       2.3346      1.00000
    123       2.3346      1.00000
    124       2.4482      1.00000
    125       2.4482      1.00000
    126       2.4482      1.00000
    127       2.5445      1.00000
    128       2.5445      1.00000
    129       2.5678      1.00000
    130       2.5755      1.00000
    131       2.5755      1.00000
    132       2.5755      1.00000
    133       2.5995      1.00000
    134       2.5995      1.00000
    135       2.5995      1.00000
    136       2.6317      1.00000
    137       2.6317      1.00000
    138       2.6317      1.00000
    139       2.6330      1.00000
    140       2.6330      1.00000
    141       2.7987      1.00000
    142       2.8895      1.00000
    143       2.8895      1.00000
    144       2.8895      1.00000
    145       2.9671      1.00000
    146       2.9671      1.00000
    147       2.9671      1.00000
    148       3.0475      1.00000
    149       3.0475      1.00000
    150       3.0609      1.00000
    151       3.0609      1.00000
    152       3.0609      1.00000
    153       3.4279      1.00000
    154       3.4279      1.00000
    155       3.4279      1.00000
    156       3.5659      1.00000
    157       3.7775      1.00000
    158       3.7775      1.00000
    159       3.7987      1.00000
    160       3.7987      1.00000
    161       3.7987      1.00000
    162       4.0747      1.00000
    163       4.0747      1.00000
    164       4.0747      1.00000
    165       4.4863      1.00000
    166       4.5925      1.00000
    167       4.5925      1.00000
    168       4.5925      1.00000
    169       4.8431      1.00000
    170       4.8431      1.00000
    171       4.8431      1.00000
    172       4.9387      1.00000
    173       4.9387      1.00000
    174       4.9724      1.00000
    175       4.9724      1.00000
    176       4.9724      1.00000
    177       5.1603      1.00000
    178       5.1603      1.00000
    179       5.2114      1.00000
    180       5.2114      1.00000
    181       5.2114      1.00000
    182       5.2126      1.00000
    183       5.2126      1.00000
    184       5.2126      1.00000
    185       5.3412      1.00000
    186       5.3412      1.00000
    187       5.3412      1.00000
    188       5.3508      1.00000
    189       5.5413      1.00000
    190       5.5413      1.00000
    191       5.5413      1.00000
    192       5.5758      1.00000
    193       5.5758      1.00000
    194       5.5758      1.00000
    195       5.6106      1.00000
    196       5.6308      1.00000
    197       5.6308      1.00000
    198       5.6424      1.00000
    199       5.6424      1.00000
    200       5.6424      1.00000
    201       5.6555      1.00000
    202       5.6555      1.00000
    203       5.6555      1.00000
    204       5.6558      1.00000
    205       5.7693      1.00000
    206       5.7693      1.00000
    207       5.7693      1.00000
    208       5.7702      1.00000
    209       5.7702      1.00000
    210       5.9130      1.00000
    211       5.9130      1.00000
    212       5.9130      1.00000
    213       5.9216      1.00000
    214       5.9216      1.00000
    215       5.9216      1.00000
    216       5.9563      1.00000
    217       5.9563      1.00000
    218       5.9563      1.00000
    219       6.0512      1.00000
    220       6.0512      1.00000
    221       6.0512      1.00000
    222       6.0605      1.00000
    223       6.0605      1.00000
    224       6.1040      1.00000
    225       7.0887      0.29494
    226       7.0887      0.22898
    227       7.0887      0.22898
    228       7.3210     -0.07986
    229       7.3210     -0.02769
    230       7.3210     -0.02683
    231       7.3808     -0.02944
    232       7.4564     -0.02676
    233       7.4564     -0.00266
    234       7.4564     -0.00188
    235       7.4849     -0.00195
    236       7.4849      0.00000
    237       7.5611      0.00000
    238       7.5611      0.00000
    239       7.5631      0.00000
    240       7.5631      0.00000
    241       7.5631      0.00000
    242       7.7675      0.00000
    243       7.7675      0.00000
    244       7.7675      0.00000
    245       7.8519      0.00000
    246       7.9469      0.00000
    247       7.9469      0.00000
    248       7.9469      0.00000
    249       8.1166      0.00000
    250       8.1166      0.00000
    251       8.1385      0.00000
    252       8.1385      0.00000
    253       8.1385      0.00000
    254       8.3694      0.00000
    255       8.3694      0.00000
    256       8.3694      0.00000
    257       9.5085      0.00000
    258       9.5085      0.00000
    259       9.5085      0.00000
    260       9.6565      0.00000
    261      10.2353      0.00000
    262      10.2353      0.00000
    263      10.2353      0.00000
    264      10.2831      0.00000
    265      10.2831      0.00000
    266      10.2831      0.00000
    267      10.3355      0.00000
    268      10.3355      0.00000
    269      10.9204      0.00000
    270      10.9204      0.00000
    271      10.9204      0.00000
    272      11.0643      0.00000
    273      11.5761      0.00000
    274      11.5761      0.00000
    275      11.5761      0.00000
    276      11.7294      0.00000
    277      11.7294      0.00000
    278      11.7294      0.00000
    279      11.9024      0.00000
    280      11.9024      0.00000
    281      11.9061      0.00000
    282      11.9833      0.00000
    283      11.9833      0.00000
    284      11.9833      0.00000
    285      12.3648      0.00000
    286      12.3648      0.00000
    287      12.3648      0.00000
    288      12.4296      0.00000
    289      12.8330      0.00000
    290      12.8330      0.00000
    291      12.8330      0.00000
    292      13.4591      0.00000
    293      13.5123      0.00000
    294      13.5123      0.00000
    295      13.5123      0.00000
    296      13.5630      0.00000
    297      13.5630      0.00000
    298      13.5630      0.00000
    299      13.6267      0.00000
    300      13.6267      0.00000
    301      13.6267      0.00000
    302      13.9200      0.00000
    303      13.9200      0.00000
    304      14.0178      0.00000
    305      14.0178      0.00000
    306      14.0634      0.00000
    307      14.0634      0.00000
    308      14.0634      0.00000
    309      14.6427      0.00000
    310      14.6427      0.00000
    311      14.6427      0.00000
    312      14.7443      0.00000
    313      14.7443      0.00000
    314      14.7443      0.00000
    315      14.7761      0.00000
    316      14.7761      0.00000
    317      14.7761      0.00000
    318      14.8440      0.00000
    319      14.9764      0.00000
    320      14.9919      0.00000
    321      14.9919      0.00000
    322      15.0923      0.00000
    323      15.0923      0.00000
    324      15.0923      0.00000
    325      15.4221      0.00000
    326      15.4221      0.00000
    327      15.4221      0.00000
    328      15.6380      0.00000
    329      15.6380      0.00000
    330      15.6538      0.00000
    331      15.6538      0.00000
    332      15.6538      0.00000
    333      15.6727      0.00000
    334      15.8977      0.00000
    335      15.8977      0.00000
    336      15.8977      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6267      1.00000
      2     -51.6237      1.00000
      3     -51.6237      1.00000
      4     -51.6237      1.00000
      5     -51.6230      1.00000
      6     -51.6230      1.00000
      7     -51.6200      1.00000
      8     -51.6200      1.00000
      9     -51.6200      1.00000
     10     -51.6199      1.00000
     11     -51.6199      1.00000
     12     -51.6199      1.00000
     13     -51.6063      1.00000
     14     -51.6063      1.00000
     15     -51.6058      1.00000
     16     -51.6058      1.00000
     17     -51.6058      1.00000
     18     -51.6056      1.00000
     19     -51.6056      1.00000
     20     -51.6056      1.00000
     21     -51.6049      1.00000
     22     -51.6042      1.00000
     23     -51.6042      1.00000
     24     -51.6042      1.00000
     25     -51.5993      1.00000
     26     -51.5993      1.00000
     27     -51.5993      1.00000
     28     -51.5991      1.00000
     29     -51.5991      1.00000
     30     -51.5977      1.00000
     31     -51.5977      1.00000
     32     -51.5977      1.00000
     33     -51.5968      1.00000
     34     -51.5927      1.00000
     35     -51.5927      1.00000
     36     -51.5927      1.00000
     37     -51.5573      1.00000
     38     -51.5571      1.00000
     39     -51.5571      1.00000
     40     -51.5571      1.00000
     41     -51.5567      1.00000
     42     -51.5567      1.00000
     43     -51.5561      1.00000
     44     -51.5561      1.00000
     45     -51.5561      1.00000
     46     -51.5558      1.00000
     47     -51.5558      1.00000
     48     -51.5558      1.00000
     49      -8.7790      1.00000
     50      -7.9380      1.00000
     51      -7.9380      1.00000
     52      -7.9380      1.00000
     53      -7.8215      1.00000
     54      -7.8215      1.00000
     55      -7.8139      1.00000
     56      -7.1835      1.00000
     57      -6.9572      1.00000
     58      -6.9572      1.00000
     59      -6.8350      1.00000
     60      -6.8350      1.00000
     61      -6.8350      1.00000
     62      -6.7700      1.00000
     63      -6.7700      1.00000
     64      -6.7700      1.00000
     65      -6.7378      1.00000
     66      -6.7378      1.00000
     67      -6.7378      1.00000
     68      -6.4394      1.00000
     69      -6.4394      1.00000
     70      -6.4394      1.00000
     71      -6.3265      1.00000
     72      -6.3265      1.00000
     73      -6.3265      1.00000
     74      -6.1757      1.00000
     75      -6.1757      1.00000
     76      -6.1757      1.00000
     77      -6.0467      1.00000
     78      -5.8248      1.00000
     79      -5.8248      1.00000
     80      -5.8248      1.00000
     81      -1.5930      1.00000
     82      -0.7921      1.00000
     83      -0.2601      1.00000
     84      -0.2601      1.00000
     85      -0.2601      1.00000
     86      -0.0166      1.00000
     87      -0.0166      1.00000
     88       0.1764      1.00000
     89       0.1764      1.00000
     90       0.1764      1.00000
     91       0.3632      1.00000
     92       0.5029      1.00000
     93       0.5029      1.00000
     94       0.5464      1.00000
     95       0.5464      1.00000
     96       0.5464      1.00000
     97       0.9886      1.00000
     98       0.9886      1.00000
     99       1.0730      1.00000
    100       1.0730      1.00000
    101       1.0730      1.00000
    102       1.1490      1.00000
    103       1.1490      1.00000
    104       1.1490      1.00000
    105       1.4577      1.00000
    106       1.7709      1.00000
    107       1.7709      1.00000
    108       1.7709      1.00000
    109       1.8987      1.00000
    110       1.8987      1.00000
    111       1.9020      1.00000
    112       1.9365      1.00000
    113       1.9365      1.00000
    114       1.9365      1.00000
    115       1.9395      1.00000
    116       1.9395      1.00000
    117       1.9395      1.00000
    118       1.9837      1.00000
    119       1.9837      1.00000
    120       2.0381      1.00000
    121       2.0711      1.00000
    122       2.0711      1.00000
    123       2.0711      1.00000
    124       2.0986      1.00000
    125       2.0986      1.00000
    126       2.0986      1.00000
    127       2.2660      1.00000
    128       2.2660      1.00000
    129       2.2660      1.00000
    130       2.3523      1.00000
    131       2.3523      1.00000
    132       2.5057      1.00000
    133       2.5057      1.00000
    134       2.5057      1.00000
    135       2.5164      1.00000
    136       2.5164      1.00000
    137       2.8771      1.00000
    138       2.9326      1.00000
    139       2.9326      1.00000
    140       2.9326      1.00000
    141       2.9412      1.00000
    142       2.9412      1.00000
    143       2.9412      1.00000
    144       3.0240      1.00000
    145       3.0240      1.00000
    146       3.0240      1.00000
    147       3.0297      1.00000
    148       3.0297      1.00000
    149       3.0297      1.00000
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    226       6.5493      1.22343
    227       6.5493      1.22343
    228       6.6006      1.19255
    229       6.6006      0.88399
    230       6.6006      0.87352
    231       6.7206      0.50193
    232       6.7206      0.37962
    233       6.9322      0.01733
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    235       6.9322      0.01304
    236       7.0012      0.00000
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    268      11.2885      0.00000
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    270      11.2968      0.00000
    271      11.2968      0.00000
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    333      15.5912      0.00000
    334      15.6074      0.00000
    335      15.6074      0.00000
    336      15.6074      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
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      2     -51.6253      1.00000
      3     -51.6237      1.00000
      4     -51.6237      1.00000
      5     -51.6229      1.00000
      6     -51.6215      1.00000
      7     -51.6203      1.00000
      8     -51.6201      1.00000
      9     -51.6201      1.00000
     10     -51.6200      1.00000
     11     -51.6198      1.00000
     12     -51.6198      1.00000
     13     -51.6063      1.00000
     14     -51.6062      1.00000
     15     -51.6059      1.00000
     16     -51.6059      1.00000
     17     -51.6059      1.00000
     18     -51.6058      1.00000
     19     -51.6055      1.00000
     20     -51.6055      1.00000
     21     -51.6046      1.00000
     22     -51.6043      1.00000
     23     -51.6042      1.00000
     24     -51.6042      1.00000
     25     -51.5993      1.00000
     26     -51.5993      1.00000
     27     -51.5993      1.00000
     28     -51.5991      1.00000
     29     -51.5991      1.00000
     30     -51.5977      1.00000
     31     -51.5977      1.00000
     32     -51.5977      1.00000
     33     -51.5968      1.00000
     34     -51.5927      1.00000
     35     -51.5927      1.00000
     36     -51.5927      1.00000
     37     -51.5574      1.00000
     38     -51.5571      1.00000
     39     -51.5571      1.00000
     40     -51.5570      1.00000
     41     -51.5568      1.00000
     42     -51.5567      1.00000
     43     -51.5561      1.00000
     44     -51.5561      1.00000
     45     -51.5561      1.00000
     46     -51.5558      1.00000
     47     -51.5558      1.00000
     48     -51.5558      1.00000
     49      -8.5720      1.00000
     50      -8.4808      1.00000
     51      -7.9112      1.00000
     52      -7.9112      1.00000
     53      -7.7953      1.00000
     54      -7.7734      1.00000
     55      -7.3273      1.00000
     56      -7.2977      1.00000
     57      -7.1976      1.00000
     58      -7.0679      1.00000
     59      -7.0679      1.00000
     60      -6.9908      1.00000
     61      -6.7238      1.00000
     62      -6.7238      1.00000
     63      -6.7163      1.00000
     64      -6.6598      1.00000
     65      -6.5870      1.00000
     66      -6.5870      1.00000
     67      -6.5808      1.00000
     68      -6.4765      1.00000
     69      -6.4539      1.00000
     70      -6.3457      1.00000
     71      -6.3457      1.00000
     72      -6.3162      1.00000
     73      -6.3162      1.00000
     74      -6.2700      1.00000
     75      -6.2481      1.00000
     76      -6.2481      1.00000
     77      -5.9373      1.00000
     78      -5.9072      1.00000
     79      -5.8444      1.00000
     80      -5.8444      1.00000
     81      -1.0939      1.00000
     82      -0.9552      1.00000
     83      -0.5476      1.00000
     84      -0.4139      1.00000
     85      -0.0140      1.00000
     86       0.1331      1.00000
     87       0.1331      1.00000
     88       0.1579      1.00000
     89       0.1843      1.00000
     90       0.1843      1.00000
     91       0.2638      1.00000
     92       0.2638      1.00000
     93       0.3240      1.00000
     94       0.3813      1.00000
     95       0.4209      1.00000
     96       0.5534      1.00000
     97       0.5534      1.00000
     98       0.9499      1.00000
     99       1.1004      1.00000
    100       1.1595      1.00000
    101       1.2613      1.00000
    102       1.2781      1.00000
    103       1.3595      1.00000
    104       1.3595      1.00000
    105       1.3646      1.00000
    106       1.4917      1.00000
    107       1.5001      1.00000
    108       1.5001      1.00000
    109       1.5225      1.00000
    110       1.5574      1.00000
    111       1.7928      1.00000
    112       1.7933      1.00000
    113       1.7933      1.00000
    114       1.8005      1.00000
    115       1.8336      1.00000
    116       1.8802      1.00000
    117       1.8984      1.00000
    118       1.8984      1.00000
    119       1.9028      1.00000
    120       2.1247      1.00000
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    122       2.3225      1.00000
    123       2.3351      1.00000
    124       2.3351      1.00000
    125       2.3652      1.00000
    126       2.3741      1.00000
    127       2.4280      1.00000
    128       2.4280      1.00000
    129       2.5890      1.00000
    130       2.5983      1.00000
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    132       2.6101      1.00000
    133       2.6254      1.00000
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    135       2.6540      1.00000
    136       2.6680      1.00000
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    138       2.6832      1.00000
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    142       2.9653      1.00000
    143       2.9835      1.00000
    144       2.9835      1.00000
    145       3.0720      1.00000
    146       3.0720      1.00000
    147       3.1178      1.00000
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    149       3.1463      1.00000
    150       3.1866      1.00000
    151       3.2515      1.00000
    152       3.2515      1.00000
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    155       3.4499      1.00000
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    160       3.8956      1.00000
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    162       4.0101      1.00000
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    191       5.5958      1.00000
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    193       5.6064      1.00000
    194       5.6071      1.00000
    195       5.6322      1.00000
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    198       5.6568      1.00000
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    200       5.6790      1.00000
    201       5.6808      1.00000
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    203       5.6838      1.00000
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    206       5.7482      1.00000
    207       5.7482      1.00000
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    210       5.8008      1.00000
    211       5.8624      1.00000
    212       5.9323      1.00000
    213       5.9782      1.00000
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    215       5.9866      1.00000
    216       6.1035      1.00000
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    219       6.1719      1.00000
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    221       6.2566      1.00000
    222       6.2733      1.00000
    223       6.3780      1.00000
    224       6.3780      1.00000
    225       6.7252      1.05506
    226       6.7982      0.90752
    227       6.7982      0.90752
    228       6.9120      0.52004
    229       7.1542      0.04418
    230       7.1606      0.04090
    231       7.1606      0.02346
    232       7.2457      0.00527
    233       7.2672     -0.00048
    234       7.3251     -0.00071
    235       7.3342     -0.00072
    236       7.3342      0.00000
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    238       7.5306      0.00000
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    240       7.5815      0.00000
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    260      10.0855      0.00000
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    263      10.4023      0.00000
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    265      10.4508      0.00000
    266      10.6594      0.00000
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    268      11.2601      0.00000
    269      11.2601      0.00000
    270      11.3053      0.00000
    271      11.5137      0.00000
    272      11.6016      0.00000
    273      11.6206      0.00000
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    275      11.8345      0.00000
    276      11.8631      0.00000
    277      11.9283      0.00000
    278      12.1275      0.00000
    279      12.1275      0.00000
    280      12.4701      0.00000
    281      12.4701      0.00000
    282      12.6888      0.00000
    283      12.7098      0.00000
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    285      12.7989      0.00000
    286      12.8119      0.00000
    287      12.8354      0.00000
    288      12.8354      0.00000
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    290      12.9198      0.00000
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    292      13.0283      0.00000
    293      13.1101      0.00000
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    295      13.1658      0.00000
    296      13.2064      0.00000
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    298      13.2820      0.00000
    299      13.2910      0.00000
    300      13.3065      0.00000
    301      13.3500      0.00000
    302      13.4581      0.00000
    303      13.6087      0.00000
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    305      13.6291      0.00000
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    308      13.8904      0.00000
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    310      13.9185      0.00000
    311      13.9784      0.00000
    312      14.0621      0.00000
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    314      14.2282      0.00000
    315      14.2916      0.00000
    316      14.3029      0.00000
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    318      14.4836      0.00000
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    320      14.6945      0.00000
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    329      15.2926      0.00000
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    331      15.3378      0.00000
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    333      15.4276      0.00000
    334      15.4836      0.00000
    335      15.5102      0.00000
    336      15.5113      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6253      1.00000
      2     -51.6253      1.00000
      3     -51.6252      1.00000
      4     -51.6237      1.00000
      5     -51.6214      1.00000
      6     -51.6214      1.00000
      7     -51.6211      1.00000
      8     -51.6202      1.00000
      9     -51.6201      1.00000
     10     -51.6201      1.00000
     11     -51.6197      1.00000
     12     -51.6197      1.00000
     13     -51.6062      1.00000
     14     -51.6062      1.00000
     15     -51.6060      1.00000
     16     -51.6060      1.00000
     17     -51.6059      1.00000
     18     -51.6059      1.00000
     19     -51.6054      1.00000
     20     -51.6052      1.00000
     21     -51.6046      1.00000
     22     -51.6046      1.00000
     23     -51.6042      1.00000
     24     -51.6040      1.00000
     25     -51.5993      1.00000
     26     -51.5993      1.00000
     27     -51.5993      1.00000
     28     -51.5991      1.00000
     29     -51.5991      1.00000
     30     -51.5977      1.00000
     31     -51.5977      1.00000
     32     -51.5977      1.00000
     33     -51.5968      1.00000
     34     -51.5927      1.00000
     35     -51.5927      1.00000
     36     -51.5927      1.00000
     37     -51.5574      1.00000
     38     -51.5571      1.00000
     39     -51.5570      1.00000
     40     -51.5570      1.00000
     41     -51.5569      1.00000
     42     -51.5567      1.00000
     43     -51.5561      1.00000
     44     -51.5561      1.00000
     45     -51.5561      1.00000
     46     -51.5558      1.00000
     47     -51.5558      1.00000
     48     -51.5558      1.00000
     49      -8.3822      1.00000
     50      -8.3129      1.00000
     51      -8.3129      1.00000
     52      -8.2380      1.00000
     53      -7.5259      1.00000
     54      -7.5259      1.00000
     55      -7.5126      1.00000
     56      -7.4720      1.00000
     57      -7.0989      1.00000
     58      -7.0989      1.00000
     59      -7.0863      1.00000
     60      -6.8806      1.00000
     61      -6.6246      1.00000
     62      -6.6242      1.00000
     63      -6.6242      1.00000
     64      -6.6211      1.00000
     65      -6.6115      1.00000
     66      -6.6003      1.00000
     67      -6.5406      1.00000
     68      -6.5406      1.00000
     69      -6.4284      1.00000
     70      -6.4284      1.00000
     71      -6.3696      1.00000
     72      -6.3548      1.00000
     73      -6.3301      1.00000
     74      -6.3096      1.00000
     75      -6.2455      1.00000
     76      -6.2455      1.00000
     77      -5.9274      1.00000
     78      -5.9035      1.00000
     79      -5.9035      1.00000
     80      -5.8389      1.00000
     81      -0.7451      1.00000
     82      -0.7451      1.00000
     83      -0.7289      1.00000
     84      -0.5397      1.00000
     85      -0.2933      1.00000
     86      -0.2833      1.00000
     87      -0.2833      1.00000
     88       0.2815      1.00000
     89       0.3182      1.00000
     90       0.3209      1.00000
     91       0.3209      1.00000
     92       0.4144      1.00000
     93       0.6241      1.00000
     94       0.6757      1.00000
     95       0.7264      1.00000
     96       0.7264      1.00000
     97       0.8472      1.00000
     98       0.9406      1.00000
     99       0.9406      1.00000
    100       0.9604      1.00000
    101       1.1364      1.00000
    102       1.1498      1.00000
    103       1.1498      1.00000
    104       1.1587      1.00000
    105       1.1983      1.00000
    106       1.1983      1.00000
    107       1.3044      1.00000
    108       1.3211      1.00000
    109       1.3211      1.00000
    110       1.3241      1.00000
    111       1.4409      1.00000
    112       1.6015      1.00000
    113       1.9565      1.00000
    114       1.9565      1.00000
    115       1.9646      1.00000
    116       1.9866      1.00000
    117       2.0097      1.00000
    118       2.0219      1.00000
    119       2.0219      1.00000
    120       2.1535      1.00000
    121       2.2975      1.00000
    122       2.2975      1.00000
    123       2.3129      1.00000
    124       2.4794      1.00000
    125       2.5124      1.00000
    126       2.5491      1.00000
    127       2.5791      1.00000
    128       2.5791      1.00000
    129       2.6133      1.00000
    130       2.6899      1.00000
    131       2.6899      1.00000
    132       2.6974      1.00000
    133       2.7250      1.00000
    134       2.7250      1.00000
    135       2.7276      1.00000
    136       2.7313      1.00000
    137       2.7422      1.00000
    138       2.7515      1.00000
    139       2.7808      1.00000
    140       2.7867      1.00000
    141       2.7867      1.00000
    142       2.8673      1.00000
    143       2.9061      1.00000
    144       2.9061      1.00000
    145       2.9562      1.00000
    146       2.9562      1.00000
    147       3.0369      1.00000
    148       3.0596      1.00000
    149       3.1043      1.00000
    150       3.1193      1.00000
    151       3.2138      1.00000
    152       3.2138      1.00000
    153       3.2957      1.00000
    154       3.4318      1.00000
    155       3.4318      1.00000
    156       3.6748      1.00000
    157       3.7379      1.00000
    158       3.7379      1.00000
    159       3.8912      1.00000
    160       3.9170      1.00000
    161       3.9289      1.00000
    162       4.0401      1.00000
    163       4.0401      1.00000
    164       4.0874      1.00000
    165       4.1466      1.00000
    166       4.1803      1.00000
    167       4.1803      1.00000
    168       4.2402      1.00000
    169       4.2790      1.00000
    170       4.3169      1.00000
    171       4.3699      1.00000
    172       4.3699      1.00000
    173       4.8739      1.00000
    174       4.8979      1.00000
    175       4.9034      1.00000
    176       4.9034      1.00000
    177       5.2031      1.00000
    178       5.2229      1.00000
    179       5.2453      1.00000
    180       5.2453      1.00000
    181       5.2507      1.00000
    182       5.3210      1.00000
    183       5.3210      1.00000
    184       5.4115      1.00000
    185       5.4141      1.00000
    186       5.4763      1.00000
    187       5.4763      1.00000
    188       5.4765      1.00000
    189       5.5762      1.00000
    190       5.5865      1.00000
    191       5.5865      1.00000
    192       5.5951      1.00000
    193       5.5987      1.00000
    194       5.6169      1.00000
    195       5.6169      1.00000
    196       5.6351      1.00000
    197       5.6621      1.00000
    198       5.6624      1.00000
    199       5.6639      1.00000
    200       5.6639      1.00000
    201       5.6772      1.00000
    202       5.6866      1.00000
    203       5.6866      1.00000
    204       5.6984      1.00000
    205       5.7018      1.00000
    206       5.7144      1.00000
    207       5.7214      1.00000
    208       5.7214      1.00000
    209       5.7619      1.00000
    210       5.8799      1.00000
    211       5.9145      1.00000
    212       5.9198      1.00000
    213       5.9198      1.00000
    214       5.9430      1.00000
    215       5.9430      1.00000
    216       5.9693      1.00000
    217       6.0136      1.00000
    218       6.0136      1.00000
    219       6.0290      1.00000
    220       6.0550      1.00000
    221       6.2141      1.00000
    222       6.2141      1.00000
    223       6.2475      1.00000
    224       6.4043      1.00000
    225       7.1218      0.30846
    226       7.1722      0.12127
    227       7.1722      0.12127
    228       7.2116     -0.02719
    229       7.2245      0.00488
    230       7.2245      0.00547
    231       7.3700     -0.02823
    232       7.3999     -0.01749
    233       7.4400     -0.00243
    234       7.4700     -0.00176
    235       7.4700     -0.00160
    236       7.5039      0.00000
    237       7.5933      0.00000
    238       7.5957      0.00000
    239       7.5957      0.00000
    240       7.5983      0.00000
    241       7.6861      0.00000
    242       7.6889      0.00000
    243       7.7064      0.00000
    244       7.7064      0.00000
    245       7.7243      0.00000
    246       7.7331      0.00000
    247       7.7331      0.00000
    248       7.7462      0.00000
    249       7.8149      0.00000
    250       7.8883      0.00000
    251       7.8883      0.00000
    252       8.0287      0.00000
    253       8.0622      0.00000
    254       8.0735      0.00000
    255       8.2770      0.00000
    256       8.2770      0.00000
    257      10.0253      0.00000
    258      10.0253      0.00000
    259      10.1144      0.00000
    260      10.1353      0.00000
    261      10.2776      0.00000
    262      10.2776      0.00000
    263      10.4382      0.00000
    264      10.4743      0.00000
    265      10.6020      0.00000
    266      10.6890      0.00000
    267      10.7339      0.00000
    268      10.7339      0.00000
    269      10.9048      0.00000
    270      10.9897      0.00000
    271      11.1172      0.00000
    272      11.1172      0.00000
    273      11.2717      0.00000
    274      11.2717      0.00000
    275      11.5041      0.00000
    276      11.8517      0.00000
    277      11.9139      0.00000
    278      12.1205      0.00000
    279      12.1205      0.00000
    280      12.3112      0.00000
    281      12.3112      0.00000
    282      12.3460      0.00000
    283      12.5542      0.00000
    284      12.6381      0.00000
    285      12.8116      0.00000
    286      12.8499      0.00000
    287      12.8499      0.00000
    288      12.8801      0.00000
    289      12.8801      0.00000
    290      12.8987      0.00000
    291      12.9501      0.00000
    292      13.0421      0.00000
    293      13.1490      0.00000
    294      13.1907      0.00000
    295      13.2905      0.00000
    296      13.3399      0.00000
    297      13.3399      0.00000
    298      13.3915      0.00000
    299      13.3915      0.00000
    300      13.3952      0.00000
    301      13.4580      0.00000
    302      13.4580      0.00000
    303      13.4748      0.00000
    304      13.5626      0.00000
    305      13.6855      0.00000
    306      13.6855      0.00000
    307      13.8007      0.00000
    308      13.8048      0.00000
    309      13.8154      0.00000
    310      13.8154      0.00000
    311      13.9422      0.00000
    312      14.0851      0.00000
    313      14.3431      0.00000
    314      14.3431      0.00000
    315      14.3667      0.00000
    316      14.5825      0.00000
    317      14.5825      0.00000
    318      14.7012      0.00000
    319      14.9137      0.00000
    320      14.9394      0.00000
    321      15.0244      0.00000
    322      15.0244      0.00000
    323      15.1273      0.00000
    324      15.1441      0.00000
    325      15.1441      0.00000
    326      15.1985      0.00000
    327      15.2838      0.00000
    328      15.2838      0.00000
    329      15.3774      0.00000
    330      15.4213      0.00000
    331      15.5272      0.00000
    332      15.5368      0.00000
    333      15.5893      0.00000
    334      15.5893      0.00000
    335      15.6843      0.00000
    336      15.7950      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6253      1.00000
      2     -51.6253      1.00000
      3     -51.6253      1.00000
      4     -51.6234      1.00000
      5     -51.6213      1.00000
      6     -51.6213      1.00000
      7     -51.6213      1.00000
      8     -51.6202      1.00000
      9     -51.6202      1.00000
     10     -51.6202      1.00000
     11     -51.6197      1.00000
     12     -51.6197      1.00000
     13     -51.6061      1.00000
     14     -51.6061      1.00000
     15     -51.6061      1.00000
     16     -51.6060      1.00000
     17     -51.6060      1.00000
     18     -51.6060      1.00000
     19     -51.6052      1.00000
     20     -51.6052      1.00000
     21     -51.6046      1.00000
     22     -51.6046      1.00000
     23     -51.6046      1.00000
     24     -51.6038      1.00000
     25     -51.5993      1.00000
     26     -51.5993      1.00000
     27     -51.5993      1.00000
     28     -51.5991      1.00000
     29     -51.5991      1.00000
     30     -51.5977      1.00000
     31     -51.5977      1.00000
     32     -51.5977      1.00000
     33     -51.5968      1.00000
     34     -51.5927      1.00000
     35     -51.5927      1.00000
     36     -51.5927      1.00000
     37     -51.5575      1.00000
     38     -51.5570      1.00000
     39     -51.5570      1.00000
     40     -51.5570      1.00000
     41     -51.5569      1.00000
     42     -51.5569      1.00000
     43     -51.5561      1.00000
     44     -51.5561      1.00000
     45     -51.5561      1.00000
     46     -51.5558      1.00000
     47     -51.5558      1.00000
     48     -51.5558      1.00000
     49      -8.2914      1.00000
     50      -8.2380      1.00000
     51      -8.2380      1.00000
     52      -8.2380      1.00000
     53      -7.7749      1.00000
     54      -7.7749      1.00000
     55      -7.7749      1.00000
     56      -7.5488      1.00000
     57      -6.8197      1.00000
     58      -6.8197      1.00000
     59      -6.8197      1.00000
     60      -6.7422      1.00000
     61      -6.6205      1.00000
     62      -6.6205      1.00000
     63      -6.6034      1.00000
     64      -6.6034      1.00000
     65      -6.6034      1.00000
     66      -6.5501      1.00000
     67      -6.5501      1.00000
     68      -6.5501      1.00000
     69      -6.4317      1.00000
     70      -6.4317      1.00000
     71      -6.4317      1.00000
     72      -6.3852      1.00000
     73      -6.3852      1.00000
     74      -6.3410      1.00000
     75      -6.3410      1.00000
     76      -6.3410      1.00000
     77      -5.9215      1.00000
     78      -5.9215      1.00000
     79      -5.9215      1.00000
     80      -5.8854      1.00000
     81      -0.6525      1.00000
     82      -0.6525      1.00000
     83      -0.6525      1.00000
     84      -0.5482      1.00000
     85      -0.3885      1.00000
     86      -0.3885      1.00000
     87      -0.3885      1.00000
     88       0.3910      1.00000
     89       0.4718      1.00000
     90       0.4718      1.00000
     91       0.4718      1.00000
     92       0.4747      1.00000
     93       0.4747      1.00000
     94       0.4747      1.00000
     95       0.5544      1.00000
     96       0.5544      1.00000
     97       0.9255      1.00000
     98       0.9255      1.00000
     99       0.9834      1.00000
    100       0.9834      1.00000
    101       0.9834      1.00000
    102       1.0594      1.00000
    103       1.0594      1.00000
    104       1.0594      1.00000
    105       1.2141      1.00000
    106       1.2141      1.00000
    107       1.2141      1.00000
    108       1.3543      1.00000
    109       1.7242      1.00000
    110       1.7242      1.00000
    111       1.7242      1.00000
    112       1.8436      1.00000
    113       1.9046      1.00000
    114       1.9046      1.00000
    115       1.9046      1.00000
    116       1.9738      1.00000
    117       1.9738      1.00000
    118       1.9958      1.00000
    119       1.9958      1.00000
    120       1.9958      1.00000
    121       2.3346      1.00000
    122       2.3346      1.00000
    123       2.3346      1.00000
    124       2.4482      1.00000
    125       2.4482      1.00000
    126       2.4482      1.00000
    127       2.5445      1.00000
    128       2.5445      1.00000
    129       2.5678      1.00000
    130       2.5755      1.00000
    131       2.5755      1.00000
    132       2.5755      1.00000
    133       2.5995      1.00000
    134       2.5995      1.00000
    135       2.5995      1.00000
    136       2.6317      1.00000
    137       2.6317      1.00000
    138       2.6317      1.00000
    139       2.6331      1.00000
    140       2.6331      1.00000
    141       2.7987      1.00000
    142       2.8895      1.00000
    143       2.8895      1.00000
    144       2.8895      1.00000
    145       2.9671      1.00000
    146       2.9671      1.00000
    147       2.9671      1.00000
    148       3.0475      1.00000
    149       3.0475      1.00000
    150       3.0609      1.00000
    151       3.0609      1.00000
    152       3.0609      1.00000
    153       3.4279      1.00000
    154       3.4279      1.00000
    155       3.4279      1.00000
    156       3.5659      1.00000
    157       3.7775      1.00000
    158       3.7775      1.00000
    159       3.7987      1.00000
    160       3.7987      1.00000
    161       3.7987      1.00000
    162       4.0747      1.00000
    163       4.0747      1.00000
    164       4.0747      1.00000
    165       4.4864      1.00000
    166       4.5925      1.00000
    167       4.5925      1.00000
    168       4.5925      1.00000
    169       4.8431      1.00000
    170       4.8431      1.00000
    171       4.8431      1.00000
    172       4.9387      1.00000
    173       4.9387      1.00000
    174       4.9724      1.00000
    175       4.9724      1.00000
    176       4.9724      1.00000
    177       5.1603      1.00000
    178       5.1603      1.00000
    179       5.2115      1.00000
    180       5.2115      1.00000
    181       5.2115      1.00000
    182       5.2126      1.00000
    183       5.2126      1.00000
    184       5.2126      1.00000
    185       5.3412      1.00000
    186       5.3412      1.00000
    187       5.3412      1.00000
    188       5.3508      1.00000
    189       5.5413      1.00000
    190       5.5413      1.00000
    191       5.5413      1.00000
    192       5.5758      1.00000
    193       5.5758      1.00000
    194       5.5758      1.00000
    195       5.6106      1.00000
    196       5.6308      1.00000
    197       5.6308      1.00000
    198       5.6424      1.00000
    199       5.6424      1.00000
    200       5.6424      1.00000
    201       5.6556      1.00000
    202       5.6556      1.00000
    203       5.6556      1.00000
    204       5.6558      1.00000
    205       5.7693      1.00000
    206       5.7693      1.00000
    207       5.7693      1.00000
    208       5.7702      1.00000
    209       5.7702      1.00000
    210       5.9130      1.00000
    211       5.9130      1.00000
    212       5.9130      1.00000
    213       5.9217      1.00000
    214       5.9217      1.00000
    215       5.9217      1.00000
    216       5.9563      1.00000
    217       5.9563      1.00000
    218       5.9563      1.00000
    219       6.0512      1.00000
    220       6.0512      1.00000
    221       6.0512      1.00000
    222       6.0605      1.00000
    223       6.0605      1.00000
    224       6.1040      1.00000
    225       7.0887      0.29473
    226       7.0887      0.22880
    227       7.0887      0.22880
    228       7.3210     -0.07988
    229       7.3210     -0.02769
    230       7.3210     -0.02684
    231       7.3808     -0.02944
    232       7.4564     -0.02676
    233       7.4564     -0.00265
    234       7.4564     -0.00188
    235       7.4849     -0.00195
    236       7.4849      0.00000
    237       7.5612      0.00000
    238       7.5612      0.00000
    239       7.5632      0.00000
    240       7.5632      0.00000
    241       7.5632      0.00000
    242       7.7676      0.00000
    243       7.7676      0.00000
    244       7.7676      0.00000
    245       7.8519      0.00000
    246       7.9469      0.00000
    247       7.9469      0.00000
    248       7.9469      0.00000
    249       8.1166      0.00000
    250       8.1166      0.00000
    251       8.1385      0.00000
    252       8.1385      0.00000
    253       8.1385      0.00000
    254       8.3694      0.00000
    255       8.3694      0.00000
    256       8.3694      0.00000
    257       9.5085      0.00000
    258       9.5085      0.00000
    259       9.5085      0.00000
    260       9.6565      0.00000
    261      10.2353      0.00000
    262      10.2353      0.00000
    263      10.2353      0.00000
    264      10.2831      0.00000
    265      10.2831      0.00000
    266      10.2831      0.00000
    267      10.3355      0.00000
    268      10.3355      0.00000
    269      10.9205      0.00000
    270      10.9205      0.00000
    271      10.9205      0.00000
    272      11.0644      0.00000
    273      11.5761      0.00000
    274      11.5761      0.00000
    275      11.5761      0.00000
    276      11.7294      0.00000
    277      11.7294      0.00000
    278      11.7294      0.00000
    279      11.9025      0.00000
    280      11.9025      0.00000
    281      11.9061      0.00000
    282      11.9833      0.00000
    283      11.9833      0.00000
    284      11.9833      0.00000
    285      12.3648      0.00000
    286      12.3648      0.00000
    287      12.3648      0.00000
    288      12.4296      0.00000
    289      12.8330      0.00000
    290      12.8330      0.00000
    291      12.8330      0.00000
    292      13.4592      0.00000
    293      13.5123      0.00000
    294      13.5123      0.00000
    295      13.5123      0.00000
    296      13.5630      0.00000
    297      13.5630      0.00000
    298      13.5630      0.00000
    299      13.6267      0.00000
    300      13.6267      0.00000
    301      13.6267      0.00000
    302      13.9200      0.00000
    303      13.9200      0.00000
    304      14.0178      0.00000
    305      14.0178      0.00000
    306      14.0634      0.00000
    307      14.0634      0.00000
    308      14.0634      0.00000
    309      14.6427      0.00000
    310      14.6427      0.00000
    311      14.6427      0.00000
    312      14.7444      0.00000
    313      14.7444      0.00000
    314      14.7444      0.00000
    315      14.7761      0.00000
    316      14.7761      0.00000
    317      14.7761      0.00000
    318      14.8440      0.00000
    319      14.9764      0.00000
    320      14.9919      0.00000
    321      14.9919      0.00000
    322      15.0923      0.00000
    323      15.0923      0.00000
    324      15.0923      0.00000
    325      15.4221      0.00000
    326      15.4221      0.00000
    327      15.4221      0.00000
    328      15.6381      0.00000
    329      15.6381      0.00000
    330      15.6538      0.00000
    331      15.6538      0.00000
    332      15.6538      0.00000
    333      15.6727      0.00000
    334      15.8977      0.00000
    335      15.8977      0.00000
    336      15.8977      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  14.496   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 14.496  24.710   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
  8.503  14.496   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 14.496  24.710   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
 total augmentation occupancy for first ion, spin component:           1
  3.679  -1.025  -0.000   0.000   0.000   0.000   0.000   0.000
 -1.025   0.341  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   1.216   0.000   0.000  -0.086   0.000   0.000
  0.000   0.000   0.000   1.216  -0.000   0.000  -0.086   0.000
  0.000   0.000   0.000  -0.000   1.223   0.000   0.000  -0.087
  0.000   0.000  -0.086   0.000   0.000   0.007   0.000   0.000
  0.000   0.000   0.000  -0.086   0.000   0.000   0.007   0.000
  0.000  -0.000   0.000   0.000  -0.087   0.000   0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  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   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   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   0.361   0.000   0.748
    2        0.387   0.362   0.000   0.748
    3        0.385   0.360   0.000   0.745
    4        0.387   0.361   0.000   0.748
    5        0.387   0.362   0.000   0.748
    6        0.387   0.362   0.000   0.748
    7        0.387   0.362   0.000   0.748
    8        0.418   6.520   7.393  14.331
    9        0.418   6.520   7.391  14.329
   10        0.412   6.511   7.428  14.351
   11        0.412   6.511   7.427  14.350
   12        0.418   6.519   7.387  14.324
   13        0.418   6.519   7.387  14.324
   14        0.417   6.519   7.464  14.399
   15        0.417   6.519   7.465  14.400
   16        0.412   6.511   7.427  14.350
   17        0.417   6.519   7.464  14.399
   18        0.418   6.519   7.386  14.323
   19        0.418   6.520   7.391  14.328
   20        0.418   6.519   7.386  14.323
   21        0.418   6.520   7.393  14.331
   22        0.412   6.511   7.429  14.352
   23        0.417   6.519   7.465  14.400
   24        1.328   2.386   0.000   3.714
   25        1.327   2.386   0.000   3.713
   26        1.330   2.379   0.000   3.709
   27        1.327   2.380   0.000   3.707
   28        1.329   2.387   0.000   3.715
   29        1.327   2.385   0.000   3.713
   30        1.329   2.388   0.000   3.718
   31        1.360   2.294   0.000   3.654
   32        1.329   2.387   0.000   3.715
   33        1.327   2.386   0.000   3.713
   34        1.328   2.386   0.000   3.714
   35        1.327   2.385   0.000   3.712
   36        1.330   2.379   0.000   3.709
   37        1.360   2.294   0.000   3.654
   38        1.329   2.388   0.000   3.718
   39        1.327   2.380   0.000   3.707
   40        1.330   2.379   0.000   3.709
   41        1.327   2.386   0.000   3.713
   42        1.329   2.387   0.000   3.715
   43        1.360   2.293   0.000   3.654
   44        1.328   2.386   0.000   3.714
   45        1.327   2.380   0.000   3.707
   46        1.329   2.388   0.000   3.718
   47        1.327   2.385   0.000   3.712
   48        1.329   2.388   0.000   3.718
   49        1.329   2.387   0.000   3.715
   50        1.330   2.379   0.000   3.709
   51        1.328   2.386   0.000   3.714
   52        1.360   2.294   0.000   3.654
   53        1.327   2.380   0.000   3.707
   54        1.327   2.386   0.000   3.713
   55        1.327   2.385   0.000   3.712
--------------------------------------------------
tot         52.000 182.737 118.681 353.419
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000   0.000
    4       -0.000   0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.002   0.002
    9        0.000   0.000  -0.002  -0.002
   10       -0.000   0.000   0.002   0.002
   11        0.000  -0.000  -0.002  -0.002
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.001  -0.001
   14       -0.000  -0.000   0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.001  -0.001
   17        0.000  -0.000   0.001   0.001
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.001  -0.001
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.002   0.002
   22       -0.000  -0.000   0.001   0.001
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000   0.000  -0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000  -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       -0.000   0.000   0.000   0.000
   46        0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000   0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.001   0.001
 
    CHARGE:  cpu time    0.5259: real time    0.5291
    FORLOC:  cpu time    0.0124: real time    0.0125
    FORNL :  cpu time    2.0966: real time    2.1098
    STRESS:  cpu time    6.1917: real time    6.2289
    FORCOR:  cpu time    0.0873: real time    0.0878
    FORHAR:  cpu time    0.0203: real time    0.0204
    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   -9878.17769 -9878.17769 -9878.17769    -0.00000     0.00000     0.00000
  Hartree  7599.09076  7599.09076  7599.09076    -0.00000    -0.00000    -0.00000
  E(xc)   -2320.34741 -2320.34741 -2320.34741    -0.00000     0.00000    -0.00000
  Local   -5101.93710 -5101.93710 -5101.93710     0.00000    -0.00000     0.00000
  n-local  1921.74884  1925.77516  1930.89156     0.00692    -0.00046    -0.00028
  augment  1768.93129  1768.93129  1768.93129     0.00000    -0.00000    -0.00000
  Kinetic  4719.27540  4740.92034  4747.26500     0.00513     0.00092     0.01515
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.57426    -0.57426    -0.57426    -0.00000     0.00000    -0.00000
  in kB      -1.03904    -1.03904    -1.03904    -0.00000     0.00000    -0.00000
  external pressure =       -1.04 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
 -----------------------------------------------------------------------------------------------
   0.429E-13 -.804E-15 -.117E-12   0.258E-13 0.533E-14 0.577E-14   -.126E-20 -.304E-19 -.276E-19   -.672E-12 -.103E-13 -.297E-12
   0.265E+01 0.265E+01 0.265E+01   -.288E+01 -.288E+01 -.288E+01   0.235E+00 0.235E+00 0.235E+00   -.681E-04 -.681E-04 -.681E-04
   -.252E-13 -.182E-13 0.173E-11   0.844E-14 -.320E-13 -.111E-13   -.436E-20 -.887E-20 0.273E-19   -.735E-13 0.116E-12 0.404E-12
   -.947E-13 0.811E-12 -.289E-12   0.107E-13 0.178E-13 -.355E-14   0.190E-19 -.255E-19 0.164E-19   0.119E-13 0.475E-12 -.335E-12
   -.265E+01 -.265E+01 0.265E+01   0.288E+01 0.288E+01 -.288E+01   -.235E+00 -.235E+00 0.235E+00   0.681E-04 0.681E-04 -.681E-04
   -.265E+01 0.265E+01 -.265E+01   0.288E+01 -.288E+01 0.288E+01   -.235E+00 0.235E+00 -.235E+00   0.681E-04 -.681E-04 0.681E-04
   0.265E+01 -.265E+01 -.265E+01   -.288E+01 0.288E+01 0.288E+01   0.235E+00 -.235E+00 -.235E+00   -.681E-04 0.681E-04 0.681E-04
   0.413E+02 0.196E+02 0.413E+02   -.415E+02 -.171E+02 -.415E+02   0.233E+00 -.246E+01 0.233E+00   -.356E-03 0.865E-04 -.356E-03
   -.413E+02 -.196E+02 0.413E+02   0.415E+02 0.171E+02 -.415E+02   -.233E+00 0.246E+01 0.233E+00   0.356E-03 -.865E-04 -.356E-03
   -.421E+01 0.421E+01 -.421E+01   0.439E+01 -.439E+01 0.439E+01   -.162E+00 0.162E+00 -.162E+00   -.535E-03 0.535E-03 -.535E-03
   0.421E+01 -.421E+01 -.421E+01   -.439E+01 0.439E+01 0.439E+01   0.162E+00 -.162E+00 -.162E+00   0.535E-03 -.535E-03 -.535E-03
   0.413E+02 -.413E+02 -.196E+02   -.415E+02 0.415E+02 0.171E+02   0.233E+00 -.233E+00 0.246E+01   -.356E-03 0.356E-03 -.865E-04
   -.413E+02 0.413E+02 -.196E+02   0.415E+02 -.415E+02 0.171E+02   -.233E+00 0.233E+00 0.246E+01   0.356E-03 -.356E-03 -.865E-04
   -.196E+02 -.413E+02 0.413E+02   0.171E+02 0.415E+02 -.415E+02   0.246E+01 -.233E+00 0.233E+00   -.865E-04 0.356E-03 -.356E-03
   0.196E+02 0.413E+02 0.413E+02   -.171E+02 -.415E+02 -.415E+02   -.246E+01 0.233E+00 0.233E+00   0.865E-04 -.356E-03 -.356E-03
   -.421E+01 -.421E+01 0.421E+01   0.439E+01 0.439E+01 -.439E+01   -.162E+00 -.162E+00 0.162E+00   -.535E-03 -.535E-03 0.535E-03
   -.196E+02 0.413E+02 -.413E+02   0.171E+02 -.415E+02 0.415E+02   0.246E+01 0.233E+00 -.233E+00   -.865E-04 -.356E-03 0.356E-03
   0.413E+02 0.413E+02 0.196E+02   -.415E+02 -.415E+02 -.171E+02   0.233E+00 0.233E+00 -.246E+01   -.356E-03 -.356E-03 0.865E-04
   0.413E+02 -.196E+02 -.413E+02   -.415E+02 0.171E+02 0.415E+02   0.233E+00 0.246E+01 -.233E+00   -.356E-03 -.865E-04 0.356E-03
   -.413E+02 -.413E+02 0.196E+02   0.415E+02 0.415E+02 -.171E+02   -.233E+00 -.233E+00 -.246E+01   0.356E-03 0.356E-03 0.865E-04
   -.413E+02 0.196E+02 -.413E+02   0.415E+02 -.171E+02 0.415E+02   -.233E+00 -.246E+01 -.233E+00   0.356E-03 0.865E-04 0.356E-03
   0.421E+01 0.421E+01 0.421E+01   -.439E+01 -.439E+01 -.439E+01   0.162E+00 0.162E+00 0.162E+00   0.535E-03 0.535E-03 0.535E-03
   0.196E+02 -.413E+02 -.413E+02   -.171E+02 0.415E+02 0.415E+02   -.246E+01 -.233E+00 -.233E+00   0.865E-04 0.356E-03 0.356E-03
   -.175E+03 -.189E+03 0.175E+03   0.176E+03 0.188E+03 -.176E+03   -.698E-01 0.457E+00 0.698E-01   -.293E-03 -.448E-03 0.293E-03
   0.190E+03 -.190E+03 0.198E+03   -.190E+03 0.190E+03 -.198E+03   0.118E+00 -.118E+00 -.265E+00   0.428E-03 -.428E-03 -.328E-03
   0.191E+03 -.191E+03 -.191E+03   -.191E+03 0.191E+03 0.191E+03   -.135E+00 0.135E+00 0.135E+00   -.430E-03 0.430E-03 0.430E-03
   -.198E+03 -.190E+03 -.190E+03   0.198E+03 0.190E+03 0.190E+03   0.265E+00 -.118E+00 -.118E+00   0.328E-03 -.428E-03 -.428E-03
   -.175E+03 0.175E+03 -.189E+03   0.176E+03 -.176E+03 0.188E+03   -.698E-01 0.698E-01 0.457E+00   -.293E-03 0.293E-03 -.448E-03
   0.190E+03 0.198E+03 -.190E+03   -.190E+03 -.198E+03 0.190E+03   0.118E+00 -.265E+00 -.118E+00   0.428E-03 -.328E-03 -.428E-03
   0.189E+03 0.175E+03 0.175E+03   -.188E+03 -.176E+03 -.176E+03   -.457E+00 0.698E-01 0.698E-01   0.448E-03 0.293E-03 0.293E-03
   -.222E+03 0.222E+03 0.222E+03   0.226E+03 -.226E+03 -.226E+03   -.342E+01 0.342E+01 0.342E+01   -.409E-03 0.409E-03 0.409E-03
   -.175E+03 -.175E+03 0.189E+03   0.176E+03 0.176E+03 -.188E+03   -.698E-01 -.698E-01 -.457E+00   -.293E-03 -.293E-03 0.448E-03
   -.190E+03 -.190E+03 -.198E+03   0.190E+03 0.190E+03 0.198E+03   -.118E+00 -.118E+00 0.265E+00   -.428E-03 -.428E-03 0.328E-03
   -.175E+03 0.189E+03 -.175E+03   0.176E+03 -.188E+03 0.176E+03   -.698E-01 -.457E+00 -.698E-01   -.293E-03 0.448E-03 -.293E-03
   -.190E+03 0.198E+03 0.190E+03   0.190E+03 -.198E+03 -.190E+03   -.118E+00 -.265E+00 0.118E+00   -.428E-03 -.328E-03 0.428E-03
   0.191E+03 0.191E+03 0.191E+03   -.191E+03 -.191E+03 -.191E+03   -.135E+00 -.135E+00 -.135E+00   -.430E-03 -.430E-03 -.430E-03
   0.222E+03 0.222E+03 -.222E+03   -.226E+03 -.226E+03 0.226E+03   0.342E+01 0.342E+01 -.342E+01   0.409E-03 0.409E-03 -.409E-03
   0.189E+03 -.175E+03 -.175E+03   -.188E+03 0.176E+03 0.176E+03   -.457E+00 -.698E-01 -.698E-01   0.448E-03 -.293E-03 -.293E-03
   0.198E+03 -.190E+03 0.190E+03   -.198E+03 0.190E+03 -.190E+03   -.265E+00 -.118E+00 0.118E+00   -.328E-03 -.428E-03 0.428E-03
   -.191E+03 -.191E+03 0.191E+03   0.191E+03 0.191E+03 -.191E+03   0.135E+00 0.135E+00 -.135E+00   0.430E-03 0.430E-03 -.430E-03
   -.190E+03 0.190E+03 0.198E+03   0.190E+03 -.190E+03 -.198E+03   -.118E+00 0.118E+00 -.265E+00   -.428E-03 0.428E-03 -.328E-03
   0.175E+03 0.175E+03 0.189E+03   -.176E+03 -.176E+03 -.188E+03   0.698E-01 0.698E-01 -.457E+00   0.293E-03 0.293E-03 0.448E-03
   0.222E+03 -.222E+03 0.222E+03   -.226E+03 0.226E+03 -.226E+03   0.342E+01 -.342E+01 0.342E+01   0.409E-03 -.409E-03 0.409E-03
   0.175E+03 -.189E+03 -.175E+03   -.176E+03 0.188E+03 0.176E+03   0.698E-01 0.457E+00 -.698E-01   0.293E-03 -.448E-03 -.293E-03
   0.198E+03 0.190E+03 -.190E+03   -.198E+03 -.190E+03 0.190E+03   -.265E+00 0.118E+00 -.118E+00   -.328E-03 0.428E-03 -.428E-03
   -.189E+03 0.175E+03 -.175E+03   0.188E+03 -.176E+03 0.176E+03   0.457E+00 0.698E-01 -.698E-01   -.448E-03 0.293E-03 -.293E-03
   -.190E+03 -.198E+03 -.190E+03   0.190E+03 0.198E+03 0.190E+03   -.118E+00 0.265E+00 -.118E+00   -.428E-03 0.328E-03 -.428E-03
   -.189E+03 -.175E+03 0.175E+03   0.188E+03 0.176E+03 -.176E+03   0.457E+00 -.698E-01 0.698E-01   -.448E-03 -.293E-03 0.293E-03
   0.175E+03 -.175E+03 -.189E+03   -.176E+03 0.176E+03 0.188E+03   0.698E-01 -.698E-01 0.457E+00   0.293E-03 -.293E-03 -.448E-03
   -.191E+03 0.191E+03 -.191E+03   0.191E+03 -.191E+03 0.191E+03   0.135E+00 -.135E+00 0.135E+00   0.430E-03 -.430E-03 0.430E-03
   0.175E+03 0.189E+03 0.175E+03   -.176E+03 -.188E+03 -.176E+03   0.698E-01 -.457E+00 0.698E-01   0.293E-03 0.448E-03 0.293E-03
   -.222E+03 -.222E+03 -.222E+03   0.226E+03 0.226E+03 0.226E+03   -.342E+01 -.342E+01 -.342E+01   -.409E-03 -.409E-03 -.409E-03
   -.198E+03 0.190E+03 0.190E+03   0.198E+03 -.190E+03 -.190E+03   0.265E+00 0.118E+00 0.118E+00   0.328E-03 0.428E-03 0.428E-03
   0.190E+03 0.190E+03 -.198E+03   -.190E+03 -.190E+03 0.198E+03   0.118E+00 0.118E+00 0.265E+00   0.428E-03 0.428E-03 0.328E-03
   0.190E+03 -.198E+03 0.190E+03   -.190E+03 0.198E+03 -.190E+03   0.118E+00 0.265E+00 0.118E+00   0.428E-03 0.328E-03 0.428E-03
 -----------------------------------------------------------------------------------------------
   -.126E-05 -.126E-05 -.143E-06   0.171E-12 0.341E-12 0.199E-12   0.402E-15 -.555E-15 -.569E-15   0.374E-12 -.616E-11 0.772E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.00000     -0.00000        -0.000000      0.000000      0.000000
      2.38241      7.18378      7.18378         0.009998      0.009998      0.009998
      4.80136      0.00000      4.80136        -0.000000      0.000000      0.000000
      4.80136      4.80136     -0.00000        -0.000000      0.000000      0.000000
      7.22031      2.41895      7.18378        -0.009998     -0.009998      0.009998
      7.22031      7.18378      2.41895        -0.009998      0.009998     -0.009998
      2.38241      2.41895      2.41895         0.009998     -0.009998     -0.009998
      1.22240      1.21139      6.02376         0.000430      0.008229      0.000430
      8.38032      8.39133      6.02376        -0.000430     -0.008229      0.000430
      3.60278      1.19859      8.40414         0.016774     -0.016774      0.016774
      5.99995      8.40414      8.40414        -0.016774      0.016774      0.016774
      1.22240      3.57896      8.39133         0.000430     -0.000430     -0.008229
      8.38032      6.02376      8.39133        -0.000430      0.000430     -0.008229
      3.58997      3.57896      6.02376        -0.008229     -0.000430      0.000430
      6.01275      6.02376      6.02376         0.008229      0.000430      0.000430
      3.60278      8.40414      1.19859         0.016774      0.016774     -0.016774
      3.58997      6.02376      3.57896        -0.008229      0.000430     -0.000430
      1.22240      6.02376      1.21139         0.000430      0.000430      0.008229
      1.22240      8.39133      3.57896         0.000430     -0.008229     -0.000430
      8.38032      3.57896      1.21139        -0.000430     -0.000430      0.008229
      8.38032      1.21139      3.57896        -0.000430      0.008229     -0.000430
      5.99995      1.19859      1.19859        -0.016774     -0.016774     -0.016774
      6.01275      3.57896      3.57896         0.008229     -0.000430     -0.000430
      1.05965      1.09173      3.74172         0.007011     -0.005718     -0.007011
      6.12723      8.27686      6.14288         0.003927     -0.003927     -0.000468
      3.72400      1.07736      1.07736        -0.004286      0.004286      0.004286
      8.26121      8.27686      8.27686         0.000468     -0.003927     -0.003927
      1.05965      3.74172      1.09173         0.007011     -0.007011     -0.005718
      6.12723      6.14288      8.27686         0.003927     -0.000468     -0.003927
      3.70963      3.74172      3.74172         0.005718     -0.007011     -0.007011
      8.24075      6.16334      6.16334        -0.006996      0.006996      0.006996
      1.05965      5.86101      8.51099         0.007011      0.007011      0.005718
      3.47549      8.27686      3.45985        -0.003927     -0.003927      0.000468
      1.05965      8.51099      5.86101         0.007011      0.005718      0.007011
      3.47549      6.14288      1.32587        -0.003927     -0.000468      0.003927
      3.72400      8.52537      8.52537        -0.004286     -0.004286     -0.004286
      1.36198      6.16334      3.43939         0.006996      0.006996     -0.006996
      3.70963      5.86101      5.86101         0.005718      0.007011      0.007011
      1.34151      8.27686      1.32587        -0.000468     -0.003927      0.003927
      5.87872      1.07736      8.52537         0.004286      0.004286     -0.004286
      3.47549      1.32587      6.14288        -0.003927      0.003927     -0.000468
      8.54308      3.74172      8.51099        -0.007011     -0.007011      0.005718
      1.36198      3.43939      6.16334         0.006996     -0.006996      0.006996
      8.54308      1.09173      5.86101        -0.007011     -0.005718      0.007011
      1.34151      1.32587      8.27686        -0.000468      0.003927     -0.003927
      5.89309      3.74172      5.86101        -0.005718     -0.007011      0.007011
      3.47549      3.45985      8.27686        -0.003927      0.000468     -0.003927
      5.89309      5.86101      3.74172        -0.005718      0.007011     -0.007011
      8.54308      5.86101      1.09173        -0.007011      0.007011     -0.005718
      5.87872      8.52537      1.07736         0.004286     -0.004286      0.004286
      8.54308      8.51099      3.74172        -0.007011      0.005718     -0.007011
      8.24075      3.43939      3.43939        -0.006996     -0.006996     -0.006996
      8.26121      1.32587      1.32587         0.000468      0.003927      0.003927
      6.12723      1.32587      3.45985         0.003927      0.003927      0.000468
      6.12723      3.45985      1.32587         0.003927      0.000468      0.003927
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -300.27175237 eV

  energy  without entropy=     -300.27175237  energy(sigma->0) =     -300.27175237
 
 d Force = 0.1251400E-02[-0.738E-03, 0.324E-02]  d Energy =-0.2346650E-03 0.149E-02
 d Force =-0.8683267E+01[-0.877E+01,-0.860E+01]  d Ewald  =-0.8683277E+01 0.969E-05


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


    POTLOK:  cpu time    0.1016: real time    0.1022


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


 Conjugate gradient step on ions:
 trial-energy change:    0.000235  1 .order   -0.001251   -0.003241    0.000738
  (g-gl).g = 0.211E-02      g.g   = 0.203E-02  gl.gl    = 0.748E-02
 g(Force)  = 0.203E-02   g(Stress)= 0.000E+00 ortho     =-0.921E-04
 gamma     =   0.28284
 trial     =   1.61805
 opt step  =   1.31785  (harmonic =   1.31785) maximal distance =0.00187966
 next E    =  -300.273307   (d E  =  -0.00132)


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


    WAVPRE:  cpu time    0.0200: real time    0.0216
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.9084: real time    0.9141
     LOOP+:  cpu time  110.1274: real time  110.8586


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


    POTLOK:  cpu time    0.0956: real time    0.1034
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time   12.1555: real time   12.2324
 BZINTS: Fermi energy:  6.979209;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523383
       DOS:  cpu time    0.0058: real time    0.0058
    CHARGE:  cpu time    0.5243: real time    0.5279
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   12.7965: real time   12.8847

 eigenvalue-minimisations  :  7776
 total energy-change (2. order) : 0.5771963E-03  (-0.2159752E-02)
 number of electron     452.9999933 magnetization       0.0006520
 augmentation part      132.0005276 magnetization       0.0004636

 Broyden mixing:
  rms(total) = 0.78519E-02    rms(broyden)= 0.78001E-02
  rms(prec ) = 0.83221E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29635.99242007
  -Hartree energ DENC   =    -22795.77846542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.39170291
  PAW double counting   =     63318.43616189   -66162.22127471
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.11286691
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27118024 eV

  energy without entropy =     -300.27118024  energy(sigma->0) =     -300.27118024


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




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


    POTLOK:  cpu time    0.0960: real time    0.0967
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time    9.5835: real time    9.6443
 BZINTS: Fermi energy:  6.978910;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523463
       DOS:  cpu time    0.0044: real time    0.0045
    CHARGE:  cpu time    0.5240: real time    0.5272
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   10.2233: real time   10.2882

 eigenvalue-minimisations  :  5952
 total energy-change (2. order) :-0.9640007E-03  (-0.9041300E-03)
 number of electron     452.9999933 magnetization       0.0006260
 augmentation part      132.0052598 magnetization       0.0004485

 Broyden mixing:
  rms(total) = 0.42860E-02    rms(broyden)= 0.42821E-02
  rms(prec ) = 0.48674E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7187
  0.7187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29635.99242007
  -Hartree energ DENC   =    -22795.67127225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.38864277
  PAW double counting   =     63317.28648249   -66161.04521479
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.24434446
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27214424 eV

  energy without entropy =     -300.27214424  energy(sigma->0) =     -300.27214424


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




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


    POTLOK:  cpu time    0.0985: real time    0.0993
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time   10.5343: real time   10.6037
 BZINTS: Fermi energy:  6.979398;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523353
       DOS:  cpu time    0.0064: real time    0.0065
    CHARGE:  cpu time    0.5661: real time    0.5696
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   11.2208: real time   11.2945

 eigenvalue-minimisations  :  6624
 total energy-change (2. order) : 0.1049190E-03  (-0.2360894E-04)
 number of electron     452.9999933 magnetization       0.0006107
 augmentation part      131.9980648 magnetization       0.0004409

 Broyden mixing:
  rms(total) = 0.32359E-02    rms(broyden)= 0.32352E-02
  rms(prec ) = 0.38828E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6693
  0.6693  0.6693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29635.99242007
  -Hartree energ DENC   =    -22795.84165466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.39462585
  PAW double counting   =     63316.96722579   -66160.76382779
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.04197050
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27203932 eV

  energy without entropy =     -300.27203932  energy(sigma->0) =     -300.27203932


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.0970
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    9.4880: real time    9.5482
 BZINTS: Fermi energy:  6.979018;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523664
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    0.5293: real time    0.5328
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   10.1336: real time   10.1982

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) :-0.2887985E-03  (-0.5962986E-05)
 number of electron     452.9999933 magnetization       0.0005876
 augmentation part      132.0050071 magnetization       0.0004220

 Broyden mixing:
  rms(total) = 0.39178E-02    rms(broyden)= 0.39164E-02
  rms(prec ) = 0.52642E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6897
  0.9322  0.9322  0.2047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29635.99242007
  -Hartree energ DENC   =    -22795.66211360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.38970027
  PAW double counting   =     63316.65565897   -66160.41981734
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.24931842
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27232812 eV

  energy without entropy =     -300.27232812  energy(sigma->0) =     -300.27232812


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




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


    POTLOK:  cpu time    0.0921: real time    0.0973
    SETDIJ:  cpu time    0.0129: real time    0.0130
     EDDAV:  cpu time    8.4517: real time    8.5068
 BZINTS: Fermi energy:  6.978656;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523246
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5237: real time    0.5270
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    9.0877: real time    9.1514

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.3321976E-03  (-0.3407957E-05)
 number of electron     452.9999933 magnetization       0.0005579
 augmentation part      132.0067635 magnetization       0.0003988

 Broyden mixing:
  rms(total) = 0.27316E-02    rms(broyden)= 0.27299E-02
  rms(prec ) = 0.35081E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7320
  1.1833  1.1833  0.3893  0.1723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29635.99242007
  -Hartree energ DENC   =    -22795.61411361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.38865598
  PAW double counting   =     63316.50590982   -66160.26133047
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.30467963
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27199592 eV

  energy without entropy =     -300.27199592  energy(sigma->0) =     -300.27199592


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0928: real time    0.0956
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    6.5506: real time    6.5925
 BZINTS: Fermi energy:  6.979240;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523443
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5275: real time    0.5308
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    7.1911: real time    7.2393

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.1303993E-03  (-0.1177137E-05)
 number of electron     452.9999933 magnetization       0.0004960
 augmentation part      132.0008502 magnetization       0.0003454

 Broyden mixing:
  rms(total) = 0.12211E-02    rms(broyden)= 0.12204E-02
  rms(prec ) = 0.13389E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9336
  2.2071  1.1612  0.8141  0.3182  0.1676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29635.99242007
  -Hartree energ DENC   =    -22795.77039262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.39338089
  PAW double counting   =     63316.64026984   -66160.42343196
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.12551446
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27212632 eV

  energy without entropy =     -300.27212632  energy(sigma->0) =     -300.27212632


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.0964
    SETDIJ:  cpu time    0.0128: real time    0.0129
     EDDAV:  cpu time    5.8878: real time    5.9270
 BZINTS: Fermi energy:  6.979129;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523401
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    0.5224: real time    0.5256
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    6.5253: real time    6.5699

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.2591947E-04  (-0.3709175E-06)
 number of electron     452.9999933 magnetization       0.0004652
 augmentation part      132.0019158 magnetization       0.0003310

 Broyden mixing:
  rms(total) = 0.34455E-03    rms(broyden)= 0.34452E-03
  rms(prec ) = 0.39668E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9223
  2.3843  1.0442  0.8090  0.8090  0.3192  0.1681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29635.99242007
  -Hartree energ DENC   =    -22795.73951754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.39275327
  PAW double counting   =     63316.46084842   -66160.23911270
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.16063384
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27210040 eV

  energy without entropy =     -300.27210040  energy(sigma->0) =     -300.27210040


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.0966
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    5.8191: real time    5.8565
 BZINTS: Fermi energy:  6.979135;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523415
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5255: real time    0.5288
    MIXING:  cpu time    0.0028: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    6.4579: real time    6.5021

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.1017914E-04  (-0.1371042E-06)
 number of electron     452.9999933 magnetization       0.0004267
 augmentation part      132.0019165 magnetization       0.0003007

 Broyden mixing:
  rms(total) = 0.24729E-03    rms(broyden)= 0.24726E-03
  rms(prec ) = 0.27305E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0115
  2.4171  1.2910  1.2910  0.9342  0.6597  0.3195  0.1680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29635.99242007
  -Hartree energ DENC   =    -22795.73900318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.39289878
  PAW double counting   =     63316.25254625   -66160.03215725
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.15995717
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27211058 eV

  energy without entropy =     -300.27211058  energy(sigma->0) =     -300.27211058


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.0957
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    5.8333: real time    5.8704
 BZINTS: Fermi energy:  6.979131;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523414
       DOS:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    5.9461: real time    5.9839

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.1968787E-05  (-0.2161156E-07)
 number of electron     452.9999933 magnetization       0.0004267
 augmentation part      132.0019165 magnetization       0.0003007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29635.99242007
  -Hartree energ DENC   =    -22795.73939829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.39287847
  PAW double counting   =     63316.07466387   -66159.85386485
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.15994980
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27210861 eV

  energy without entropy =     -300.27210861  energy(sigma->0) =     -300.27210861


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




 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 -74.4888       2 -74.3588       3 -74.4888       4 -74.4888       5 -74.3588
       6 -74.3588       7 -74.3588       8 -66.5698       9 -66.5698      10 -66.5756
      11 -66.5756      12 -66.5698      13 -66.5698      14 -66.5698      15 -66.5698
      16 -66.5756      17 -66.5698      18 -66.5698      19 -66.5698      20 -66.5698
      21 -66.5698      22 -66.5756      23 -66.5698      24 -85.4094      25 -85.6230
      26 -85.5285      27 -85.6230      28 -85.4094      29 -85.6230      30 -85.4094
      31 -85.0877      32 -85.4094      33 -85.6230      34 -85.4094      35 -85.6230
      36 -85.5285      37 -85.0877      38 -85.4094      39 -85.6230      40 -85.5285
      41 -85.6230      42 -85.4094      43 -85.0877      44 -85.4094      45 -85.6230
      46 -85.4094      47 -85.6230      48 -85.4094      49 -85.4094      50 -85.5285
      51 -85.4094      52 -85.0877      53 -85.6230      54 -85.6230      55 -85.6230
 
 
 
 E-fermi :   6.9791     XC(G=0): -10.6666     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6270      1.00000
      2     -51.6239      1.00000
      3     -51.6239      1.00000
      4     -51.6239      1.00000
      5     -51.6232      1.00000
      6     -51.6232      1.00000
      7     -51.6202      1.00000
      8     -51.6202      1.00000
      9     -51.6202      1.00000
     10     -51.6201      1.00000
     11     -51.6201      1.00000
     12     -51.6201      1.00000
     13     -51.6068      1.00000
     14     -51.6068      1.00000
     15     -51.6064      1.00000
     16     -51.6064      1.00000
     17     -51.6064      1.00000
     18     -51.6062      1.00000
     19     -51.6062      1.00000
     20     -51.6062      1.00000
     21     -51.6054      1.00000
     22     -51.6047      1.00000
     23     -51.6047      1.00000
     24     -51.6047      1.00000
     25     -51.5983      1.00000
     26     -51.5983      1.00000
     27     -51.5983      1.00000
     28     -51.5981      1.00000
     29     -51.5981      1.00000
     30     -51.5968      1.00000
     31     -51.5968      1.00000
     32     -51.5968      1.00000
     33     -51.5958      1.00000
     34     -51.5917      1.00000
     35     -51.5917      1.00000
     36     -51.5917      1.00000
     37     -51.5577      1.00000
     38     -51.5575      1.00000
     39     -51.5575      1.00000
     40     -51.5575      1.00000
     41     -51.5570      1.00000
     42     -51.5570      1.00000
     43     -51.5564      1.00000
     44     -51.5564      1.00000
     45     -51.5564      1.00000
     46     -51.5561      1.00000
     47     -51.5561      1.00000
     48     -51.5561      1.00000
     49      -8.7785      1.00000
     50      -7.9374      1.00000
     51      -7.9374      1.00000
     52      -7.9374      1.00000
     53      -7.8209      1.00000
     54      -7.8209      1.00000
     55      -7.8135      1.00000
     56      -7.1831      1.00000
     57      -6.9562      1.00000
     58      -6.9562      1.00000
     59      -6.8356      1.00000
     60      -6.8356      1.00000
     61      -6.8356      1.00000
     62      -6.7697      1.00000
     63      -6.7697      1.00000
     64      -6.7697      1.00000
     65      -6.7377      1.00000
     66      -6.7377      1.00000
     67      -6.7377      1.00000
     68      -6.4395      1.00000
     69      -6.4395      1.00000
     70      -6.4395      1.00000
     71      -6.3268      1.00000
     72      -6.3268      1.00000
     73      -6.3268      1.00000
     74      -6.1753      1.00000
     75      -6.1753      1.00000
     76      -6.1753      1.00000
     77      -6.0473      1.00000
     78      -5.8251      1.00000
     79      -5.8251      1.00000
     80      -5.8251      1.00000
     81      -1.5928      1.00000
     82      -0.7915      1.00000
     83      -0.2600      1.00000
     84      -0.2600      1.00000
     85      -0.2600      1.00000
     86      -0.0160      1.00000
     87      -0.0160      1.00000
     88       0.1764      1.00000
     89       0.1764      1.00000
     90       0.1764      1.00000
     91       0.3621      1.00000
     92       0.5036      1.00000
     93       0.5036      1.00000
     94       0.5471      1.00000
     95       0.5471      1.00000
     96       0.5471      1.00000
     97       0.9889      1.00000
     98       0.9889      1.00000
     99       1.0732      1.00000
    100       1.0732      1.00000
    101       1.0732      1.00000
    102       1.1493      1.00000
    103       1.1493      1.00000
    104       1.1493      1.00000
    105       1.4582      1.00000
    106       1.7714      1.00000
    107       1.7714      1.00000
    108       1.7714      1.00000
    109       1.8993      1.00000
    110       1.8993      1.00000
    111       1.9023      1.00000
    112       1.9368      1.00000
    113       1.9368      1.00000
    114       1.9368      1.00000
    115       1.9397      1.00000
    116       1.9397      1.00000
    117       1.9397      1.00000
    118       1.9840      1.00000
    119       1.9840      1.00000
    120       2.0381      1.00000
    121       2.0701      1.00000
    122       2.0701      1.00000
    123       2.0701      1.00000
    124       2.0991      1.00000
    125       2.0991      1.00000
    126       2.0991      1.00000
    127       2.2666      1.00000
    128       2.2666      1.00000
    129       2.2666      1.00000
    130       2.3526      1.00000
    131       2.3526      1.00000
    132       2.5052      1.00000
    133       2.5052      1.00000
    134       2.5052      1.00000
    135       2.5175      1.00000
    136       2.5175      1.00000
    137       2.8768      1.00000
    138       2.9321      1.00000
    139       2.9321      1.00000
    140       2.9321      1.00000
    141       2.9415      1.00000
    142       2.9415      1.00000
    143       2.9415      1.00000
    144       3.0238      1.00000
    145       3.0238      1.00000
    146       3.0238      1.00000
    147       3.0308      1.00000
    148       3.0308      1.00000
    149       3.0308      1.00000
    150       3.0608      1.00000
    151       3.0608      1.00000
    152       3.2364      1.00000
    153       3.2364      1.00000
    154       3.2364      1.00000
    155       3.5321      1.00000
    156       3.5321      1.00000
    157       3.5321      1.00000
    158       3.6544      1.00000
    159       3.9318      1.00000
    160       3.9318      1.00000
    161       3.9318      1.00000
    162       4.0826      1.00000
    163       4.0826      1.00000
    164       4.0826      1.00000
    165       4.2224      1.00000
    166       4.2224      1.00000
    167       4.2224      1.00000
    168       4.4421      1.00000
    169       4.4421      1.00000
    170       4.4421      1.00000
    171       4.7396      1.00000
    172       4.7396      1.00000
    173       4.7396      1.00000
    174       4.7824      1.00000
    175       4.7824      1.00000
    176       4.7851      1.00000
    177       5.1126      1.00000
    178       5.1126      1.00000
    179       5.1507      1.00000
    180       5.1507      1.00000
    181       5.1507      1.00000
    182       5.3347      1.00000
    183       5.3347      1.00000
    184       5.3347      1.00000
    185       5.3866      1.00000
    186       5.6011      1.00000
    187       5.6011      1.00000
    188       5.6011      1.00000
    189       5.6233      1.00000
    190       5.6233      1.00000
    191       5.6233      1.00000
    192       5.6328      1.00000
    193       5.6328      1.00000
    194       5.6328      1.00000
    195       5.6624      1.00000
    196       5.6624      1.00000
    197       5.6624      1.00000
    198       5.6704      1.00000
    199       5.6704      1.00000
    200       5.6704      1.00000
    201       5.6889      1.00000
    202       5.6972      1.00000
    203       5.6972      1.00000
    204       5.7540      1.00000
    205       5.7540      1.00000
    206       5.7540      1.00000
    207       5.7799      1.00000
    208       5.7799      1.00000
    209       5.7799      1.00000
    210       5.8692      1.00000
    211       5.8692      1.00000
    212       5.8692      1.00000
    213       6.0088      1.00000
    214       6.0088      1.00000
    215       6.0420      1.00000
    216       6.1563      1.00000
    217       6.1563      1.00000
    218       6.1563      1.00000
    219       6.2784      1.00000
    220       6.2784      1.00000
    221       6.2784      1.00000
    222       6.3798      1.00000
    223       6.3798      1.00000
    224       6.3798      1.00000
    225       6.5491      1.16521
    226       6.5491      1.22363
    227       6.5491      1.22363
    228       6.6009      1.19227
    229       6.6009      0.88526
    230       6.6009      0.87306
    231       6.7196      0.50380
    232       6.7196      0.38207
    233       6.9319      0.01750
    234       6.9319      0.01377
    235       6.9319      0.01320
    236       7.0008      0.00000
    237       7.9793      0.00000
    238       7.9793      0.00000
    239       7.9793      0.00000
    240       7.9908      0.00000
    241       7.9908      0.00000
    242       7.9908      0.00000
    243       8.0765      0.00000
    244       8.1031      0.00000
    245       8.1031      0.00000
    246       8.1031      0.00000
    247       8.1480      0.00000
    248       8.1480      0.00000
    249       8.2334      0.00000
    250       8.2334      0.00000
    251       8.2334      0.00000
    252       8.4364      0.00000
    253       8.4364      0.00000
    254       8.4671      0.00000
    255       8.4671      0.00000
    256       8.4671      0.00000
    257       8.9145      0.00000
    258       9.0915      0.00000
    259       9.0915      0.00000
    260       9.0915      0.00000
    261       9.7919      0.00000
    262      10.9188      0.00000
    263      10.9188      0.00000
    264      10.9406      0.00000
    265      10.9406      0.00000
    266      10.9406      0.00000
    267      11.2895      0.00000
    268      11.2895      0.00000
    269      11.2895      0.00000
    270      11.2961      0.00000
    271      11.2961      0.00000
    272      11.3113      0.00000
    273      11.7042      0.00000
    274      11.7042      0.00000
    275      11.7042      0.00000
    276      11.9986      0.00000
    277      11.9986      0.00000
    278      11.9986      0.00000
    279      12.3755      0.00000
    280      12.4386      0.00000
    281      12.4386      0.00000
    282      12.4386      0.00000
    283      12.4952      0.00000
    284      12.7076      0.00000
    285      12.7076      0.00000
    286      12.7076      0.00000
    287      12.7846      0.00000
    288      12.7846      0.00000
    289      12.9936      0.00000
    290      12.9936      0.00000
    291      12.9936      0.00000
    292      13.0422      0.00000
    293      13.0422      0.00000
    294      13.0422      0.00000
    295      13.0723      0.00000
    296      13.0723      0.00000
    297      13.0753      0.00000
    298      13.0753      0.00000
    299      13.0753      0.00000
    300      13.3648      0.00000
    301      13.3648      0.00000
    302      13.3648      0.00000
    303      13.3932      0.00000
    304      13.3932      0.00000
    305      13.6361      0.00000
    306      13.7282      0.00000
    307      13.7282      0.00000
    308      13.7282      0.00000
    309      13.9263      0.00000
    310      13.9263      0.00000
    311      14.7224      0.00000
    312      14.7224      0.00000
    313      14.7224      0.00000
    314      14.8315      0.00000
    315      14.8315      0.00000
    316      14.8315      0.00000
    317      14.8514      0.00000
    318      15.0047      0.00000
    319      15.0047      0.00000
    320      15.0047      0.00000
    321      15.3155      0.00000
    322      15.3330      0.00000
    323      15.3330      0.00000
    324      15.3330      0.00000
    325      15.3530      0.00000
    326      15.3530      0.00000
    327      15.3530      0.00000
    328      15.3958      0.00000
    329      15.3958      0.00000
    330      15.4287      0.00000
    331      15.5895      0.00000
    332      15.5895      0.00000
    333      15.5895      0.00000
    334      15.6075      0.00000
    335      15.6075      0.00000
    336      15.6075      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6263      1.00000
      2     -51.6256      1.00000
      3     -51.6239      1.00000
      4     -51.6239      1.00000
      5     -51.6232      1.00000
      6     -51.6218      1.00000
      7     -51.6206      1.00000
      8     -51.6203      1.00000
      9     -51.6203      1.00000
     10     -51.6203      1.00000
     11     -51.6200      1.00000
     12     -51.6200      1.00000
     13     -51.6068      1.00000
     14     -51.6068      1.00000
     15     -51.6064      1.00000
     16     -51.6064      1.00000
     17     -51.6064      1.00000
     18     -51.6063      1.00000
     19     -51.6061      1.00000
     20     -51.6061      1.00000
     21     -51.6052      1.00000
     22     -51.6048      1.00000
     23     -51.6047      1.00000
     24     -51.6047      1.00000
     25     -51.5983      1.00000
     26     -51.5983      1.00000
     27     -51.5983      1.00000
     28     -51.5981      1.00000
     29     -51.5981      1.00000
     30     -51.5968      1.00000
     31     -51.5968      1.00000
     32     -51.5968      1.00000
     33     -51.5958      1.00000
     34     -51.5917      1.00000
     35     -51.5917      1.00000
     36     -51.5917      1.00000
     37     -51.5577      1.00000
     38     -51.5575      1.00000
     39     -51.5575      1.00000
     40     -51.5573      1.00000
     41     -51.5571      1.00000
     42     -51.5570      1.00000
     43     -51.5564      1.00000
     44     -51.5564      1.00000
     45     -51.5564      1.00000
     46     -51.5561      1.00000
     47     -51.5561      1.00000
     48     -51.5561      1.00000
     49      -8.5713      1.00000
     50      -8.4804      1.00000
     51      -7.9106      1.00000
     52      -7.9106      1.00000
     53      -7.7948      1.00000
     54      -7.7728      1.00000
     55      -7.3262      1.00000
     56      -7.2975      1.00000
     57      -7.1969      1.00000
     58      -7.0684      1.00000
     59      -7.0684      1.00000
     60      -6.9904      1.00000
     61      -6.7236      1.00000
     62      -6.7236      1.00000
     63      -6.7154      1.00000
     64      -6.6608      1.00000
     65      -6.5869      1.00000
     66      -6.5869      1.00000
     67      -6.5807      1.00000
     68      -6.4758      1.00000
     69      -6.4544      1.00000
     70      -6.3461      1.00000
     71      -6.3461      1.00000
     72      -6.3161      1.00000
     73      -6.3161      1.00000
     74      -6.2697      1.00000
     75      -6.2477      1.00000
     76      -6.2477      1.00000
     77      -5.9379      1.00000
     78      -5.9074      1.00000
     79      -5.8447      1.00000
     80      -5.8447      1.00000
     81      -1.0935      1.00000
     82      -0.9549      1.00000
     83      -0.5474      1.00000
     84      -0.4133      1.00000
     85      -0.0134      1.00000
     86       0.1327      1.00000
     87       0.1327      1.00000
     88       0.1585      1.00000
     89       0.1846      1.00000
     90       0.1846      1.00000
     91       0.2644      1.00000
     92       0.2644      1.00000
     93       0.3242      1.00000
     94       0.3818      1.00000
     95       0.4202      1.00000
     96       0.5538      1.00000
     97       0.5538      1.00000
     98       0.9502      1.00000
     99       1.1005      1.00000
    100       1.1600      1.00000
    101       1.2617      1.00000
    102       1.2779      1.00000
    103       1.3597      1.00000
    104       1.3597      1.00000
    105       1.3651      1.00000
    106       1.4918      1.00000
    107       1.5000      1.00000
    108       1.5000      1.00000
    109       1.5237      1.00000
    110       1.5573      1.00000
    111       1.7928      1.00000
    112       1.7937      1.00000
    113       1.7937      1.00000
    114       1.8009      1.00000
    115       1.8337      1.00000
    116       1.8804      1.00000
    117       1.8987      1.00000
    118       1.8987      1.00000
    119       1.9034      1.00000
    120       2.1242      1.00000
    121       2.3091      1.00000
    122       2.3230      1.00000
    123       2.3354      1.00000
    124       2.3354      1.00000
    125       2.3652      1.00000
    126       2.3736      1.00000
    127       2.4284      1.00000
    128       2.4284      1.00000
    129       2.5895      1.00000
    130       2.5982      1.00000
    131       2.5982      1.00000
    132       2.6106      1.00000
    133       2.6257      1.00000
    134       2.6257      1.00000
    135       2.6538      1.00000
    136       2.6677      1.00000
    137       2.6677      1.00000
    138       2.6834      1.00000
    139       2.8131      1.00000
    140       2.8470      1.00000
    141       2.9444      1.00000
    142       2.9657      1.00000
    143       2.9833      1.00000
    144       2.9833      1.00000
    145       3.0725      1.00000
    146       3.0725      1.00000
    147       3.1175      1.00000
    148       3.1175      1.00000
    149       3.1465      1.00000
    150       3.1860      1.00000
    151       3.2510      1.00000
    152       3.2510      1.00000
    153       3.4391      1.00000
    154       3.4391      1.00000
    155       3.4491      1.00000
    156       3.4574      1.00000
    157       3.5738      1.00000
    158       3.7424      1.00000
    159       3.8813      1.00000
    160       3.8951      1.00000
    161       3.8951      1.00000
    162       4.0098      1.00000
    163       4.0098      1.00000
    164       4.0354      1.00000
    165       4.1415      1.00000
    166       4.1534      1.00000
    167       4.1565      1.00000
    168       4.1565      1.00000
    169       4.2807      1.00000
    170       4.2807      1.00000
    171       4.2832      1.00000
    172       4.3576      1.00000
    173       4.7722      1.00000
    174       4.7722      1.00000
    175       4.9147      1.00000
    176       4.9147      1.00000
    177       5.0854      1.00000
    178       5.1173      1.00000
    179       5.2762      1.00000
    180       5.3386      1.00000
    181       5.3442      1.00000
    182       5.3585      1.00000
    183       5.3742      1.00000
    184       5.4118      1.00000
    185       5.4389      1.00000
    186       5.4483      1.00000
    187       5.4483      1.00000
    188       5.5244      1.00000
    189       5.5302      1.00000
    190       5.5302      1.00000
    191       5.5964      1.00000
    192       5.5964      1.00000
    193       5.6060      1.00000
    194       5.6069      1.00000
    195       5.6325      1.00000
    196       5.6325      1.00000
    197       5.6568      1.00000
    198       5.6568      1.00000
    199       5.6574      1.00000
    200       5.6787      1.00000
    201       5.6806      1.00000
    202       5.6806      1.00000
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    207       5.7481      1.00000
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    209       5.8009      1.00000
    210       5.8009      1.00000
    211       5.8626      1.00000
    212       5.9317      1.00000
    213       5.9783      1.00000
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    225       6.7246      1.05586
    226       6.7984      0.90687
    227       6.7984      0.90687
    228       6.9120      0.51969
    229       7.1534      0.04450
    230       7.1608      0.04067
    231       7.1608      0.02356
    232       7.2451      0.00543
    233       7.2676     -0.00049
    234       7.3253     -0.00071
    235       7.3337     -0.00072
    236       7.3337      0.00000
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    238       7.5301      0.00000
    239       7.5301      0.00000
    240       7.5803      0.00000
    241       7.6484      0.00000
    242       7.6484      0.00000
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    245       7.9330      0.00000
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    250       8.0570      0.00000
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    256       8.4347      0.00000
    257       9.5245      0.00000
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    259      10.0074      0.00000
    260      10.0863      0.00000
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    262      10.1556      0.00000
    263      10.4027      0.00000
    264      10.4027      0.00000
    265      10.4510      0.00000
    266      10.6589      0.00000
    267      11.1739      0.00000
    268      11.2617      0.00000
    269      11.2617      0.00000
    270      11.3054      0.00000
    271      11.5137      0.00000
    272      11.6015      0.00000
    273      11.6202      0.00000
    274      11.6202      0.00000
    275      11.8346      0.00000
    276      11.8630      0.00000
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    333      15.4278      0.00000
    334      15.4829      0.00000
    335      15.5036      0.00000
    336      15.5115      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6256      1.00000
      2     -51.6256      1.00000
      3     -51.6255      1.00000
      4     -51.6239      1.00000
      5     -51.6217      1.00000
      6     -51.6217      1.00000
      7     -51.6214      1.00000
      8     -51.6204      1.00000
      9     -51.6203      1.00000
     10     -51.6203      1.00000
     11     -51.6200      1.00000
     12     -51.6199      1.00000
     13     -51.6067      1.00000
     14     -51.6067      1.00000
     15     -51.6066      1.00000
     16     -51.6065      1.00000
     17     -51.6064      1.00000
     18     -51.6064      1.00000
     19     -51.6060      1.00000
     20     -51.6057      1.00000
     21     -51.6052      1.00000
     22     -51.6052      1.00000
     23     -51.6047      1.00000
     24     -51.6045      1.00000
     25     -51.5983      1.00000
     26     -51.5983      1.00000
     27     -51.5983      1.00000
     28     -51.5981      1.00000
     29     -51.5981      1.00000
     30     -51.5968      1.00000
     31     -51.5968      1.00000
     32     -51.5968      1.00000
     33     -51.5958      1.00000
     34     -51.5917      1.00000
     35     -51.5917      1.00000
     36     -51.5917      1.00000
     37     -51.5578      1.00000
     38     -51.5575      1.00000
     39     -51.5573      1.00000
     40     -51.5573      1.00000
     41     -51.5572      1.00000
     42     -51.5571      1.00000
     43     -51.5564      1.00000
     44     -51.5564      1.00000
     45     -51.5564      1.00000
     46     -51.5561      1.00000
     47     -51.5561      1.00000
     48     -51.5561      1.00000
     49      -8.3813      1.00000
     50      -8.3124      1.00000
     51      -8.3124      1.00000
     52      -8.2377      1.00000
     53      -7.5250      1.00000
     54      -7.5250      1.00000
     55      -7.5118      1.00000
     56      -7.4723      1.00000
     57      -7.0986      1.00000
     58      -7.0986      1.00000
     59      -7.0861      1.00000
     60      -6.8813      1.00000
     61      -6.6244      1.00000
     62      -6.6244      1.00000
     63      -6.6244      1.00000
     64      -6.6202      1.00000
     65      -6.6111      1.00000
     66      -6.6000      1.00000
     67      -6.5404      1.00000
     68      -6.5404      1.00000
     69      -6.4288      1.00000
     70      -6.4288      1.00000
     71      -6.3696      1.00000
     72      -6.3546      1.00000
     73      -6.3299      1.00000
     74      -6.3100      1.00000
     75      -6.2452      1.00000
     76      -6.2452      1.00000
     77      -5.9278      1.00000
     78      -5.9039      1.00000
     79      -5.9039      1.00000
     80      -5.8391      1.00000
     81      -0.7444      1.00000
     82      -0.7444      1.00000
     83      -0.7288      1.00000
     84      -0.5397      1.00000
     85      -0.2937      1.00000
     86      -0.2829      1.00000
     87      -0.2829      1.00000
     88       0.2817      1.00000
     89       0.3184      1.00000
     90       0.3213      1.00000
     91       0.3213      1.00000
     92       0.4151      1.00000
     93       0.6244      1.00000
     94       0.6763      1.00000
     95       0.7266      1.00000
     96       0.7266      1.00000
     97       0.8469      1.00000
     98       0.9409      1.00000
     99       0.9409      1.00000
    100       0.9604      1.00000
    101       1.1364      1.00000
    102       1.1501      1.00000
    103       1.1501      1.00000
    104       1.1590      1.00000
    105       1.1991      1.00000
    106       1.1991      1.00000
    107       1.3049      1.00000
    108       1.3205      1.00000
    109       1.3205      1.00000
    110       1.3236      1.00000
    111       1.4413      1.00000
    112       1.6016      1.00000
    113       1.9565      1.00000
    114       1.9565      1.00000
    115       1.9659      1.00000
    116       1.9863      1.00000
    117       2.0104      1.00000
    118       2.0224      1.00000
    119       2.0224      1.00000
    120       2.1540      1.00000
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    122       2.2976      1.00000
    123       2.3131      1.00000
    124       2.4799      1.00000
    125       2.5130      1.00000
    126       2.5493      1.00000
    127       2.5794      1.00000
    128       2.5794      1.00000
    129       2.6122      1.00000
    130       2.6902      1.00000
    131       2.6902      1.00000
    132       2.6971      1.00000
    133       2.7257      1.00000
    134       2.7257      1.00000
    135       2.7278      1.00000
    136       2.7311      1.00000
    137       2.7424      1.00000
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    139       2.7818      1.00000
    140       2.7868      1.00000
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    142       2.8674      1.00000
    143       2.9059      1.00000
    144       2.9059      1.00000
    145       2.9556      1.00000
    146       2.9556      1.00000
    147       3.0375      1.00000
    148       3.0593      1.00000
    149       3.1043      1.00000
    150       3.1192      1.00000
    151       3.2135      1.00000
    152       3.2135      1.00000
    153       3.2964      1.00000
    154       3.4320      1.00000
    155       3.4320      1.00000
    156       3.6746      1.00000
    157       3.7372      1.00000
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    159       3.8905      1.00000
    160       3.9168      1.00000
    161       3.9302      1.00000
    162       4.0398      1.00000
    163       4.0398      1.00000
    164       4.0869      1.00000
    165       4.1463      1.00000
    166       4.1799      1.00000
    167       4.1799      1.00000
    168       4.2406      1.00000
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    170       4.3169      1.00000
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    173       4.8740      1.00000
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    175       4.9033      1.00000
    176       4.9033      1.00000
    177       5.2032      1.00000
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    180       5.2453      1.00000
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    183       5.3215      1.00000
    184       5.4113      1.00000
    185       5.4144      1.00000
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    187       5.4764      1.00000
    188       5.4764      1.00000
    189       5.5758      1.00000
    190       5.5865      1.00000
    191       5.5865      1.00000
    192       5.5950      1.00000
    193       5.5988      1.00000
    194       5.6174      1.00000
    195       5.6174      1.00000
    196       5.6348      1.00000
    197       5.6620      1.00000
    198       5.6623      1.00000
    199       5.6639      1.00000
    200       5.6639      1.00000
    201       5.6777      1.00000
    202       5.6869      1.00000
    203       5.6869      1.00000
    204       5.6983      1.00000
    205       5.7017      1.00000
    206       5.7141      1.00000
    207       5.7216      1.00000
    208       5.7216      1.00000
    209       5.7611      1.00000
    210       5.8798      1.00000
    211       5.9144      1.00000
    212       5.9198      1.00000
    213       5.9198      1.00000
    214       5.9429      1.00000
    215       5.9429      1.00000
    216       5.9702      1.00000
    217       6.0135      1.00000
    218       6.0135      1.00000
    219       6.0286      1.00000
    220       6.0550      1.00000
    221       6.2140      1.00000
    222       6.2140      1.00000
    223       6.2475      1.00000
    224       6.4044      1.00000
    225       7.1215      0.30993
    226       7.1725      0.12067
    227       7.1725      0.12067
    228       7.2117     -0.02742
    229       7.2240      0.00490
    230       7.2240      0.00558
    231       7.3701     -0.02822
    232       7.3993     -0.01749
    233       7.4400     -0.00244
    234       7.4707     -0.00178
    235       7.4707     -0.00163
    236       7.5032      0.00000
    237       7.5928      0.00000
    238       7.5953      0.00000
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    240       7.5978      0.00000
    241       7.6857      0.00000
    242       7.6876      0.00000
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    248       7.7463      0.00000
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    250       7.8878      0.00000
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    252       8.0283      0.00000
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    255       8.2769      0.00000
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    257      10.0254      0.00000
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    264      10.4741      0.00000
    265      10.6021      0.00000
    266      10.6877      0.00000
    267      10.7343      0.00000
    268      10.7343      0.00000
    269      10.9045      0.00000
    270      10.9902      0.00000
    271      11.1171      0.00000
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    273      11.2719      0.00000
    274      11.2719      0.00000
    275      11.5054      0.00000
    276      11.8529      0.00000
    277      11.9132      0.00000
    278      12.1208      0.00000
    279      12.1208      0.00000
    280      12.3113      0.00000
    281      12.3113      0.00000
    282      12.3448      0.00000
    283      12.5540      0.00000
    284      12.6373      0.00000
    285      12.8121      0.00000
    286      12.8495      0.00000
    287      12.8495      0.00000
    288      12.8803      0.00000
    289      12.8803      0.00000
    290      12.8986      0.00000
    291      12.9498      0.00000
    292      13.0425      0.00000
    293      13.1491      0.00000
    294      13.1910      0.00000
    295      13.2895      0.00000
    296      13.3407      0.00000
    297      13.3407      0.00000
    298      13.3910      0.00000
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    300      13.3959      0.00000
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    305      13.6859      0.00000
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    307      13.8011      0.00000
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    310      13.8160      0.00000
    311      13.9425      0.00000
    312      14.0857      0.00000
    313      14.3426      0.00000
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    315      14.3657      0.00000
    316      14.5829      0.00000
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    318      14.7012      0.00000
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    321      15.0245      0.00000
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    324      15.1437      0.00000
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    326      15.1984      0.00000
    327      15.2834      0.00000
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    333      15.5895      0.00000
    334      15.5895      0.00000
    335      15.6846      0.00000
    336      15.7951      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6256      1.00000
      2     -51.6256      1.00000
      3     -51.6256      1.00000
      4     -51.6236      1.00000
      5     -51.6216      1.00000
      6     -51.6216      1.00000
      7     -51.6216      1.00000
      8     -51.6204      1.00000
      9     -51.6204      1.00000
     10     -51.6204      1.00000
     11     -51.6199      1.00000
     12     -51.6199      1.00000
     13     -51.6066      1.00000
     14     -51.6066      1.00000
     15     -51.6066      1.00000
     16     -51.6065      1.00000
     17     -51.6065      1.00000
     18     -51.6065      1.00000
     19     -51.6057      1.00000
     20     -51.6057      1.00000
     21     -51.6051      1.00000
     22     -51.6051      1.00000
     23     -51.6051      1.00000
     24     -51.6043      1.00000
     25     -51.5983      1.00000
     26     -51.5983      1.00000
     27     -51.5983      1.00000
     28     -51.5981      1.00000
     29     -51.5981      1.00000
     30     -51.5968      1.00000
     31     -51.5968      1.00000
     32     -51.5968      1.00000
     33     -51.5958      1.00000
     34     -51.5917      1.00000
     35     -51.5917      1.00000
     36     -51.5917      1.00000
     37     -51.5578      1.00000
     38     -51.5573      1.00000
     39     -51.5573      1.00000
     40     -51.5573      1.00000
     41     -51.5572      1.00000
     42     -51.5572      1.00000
     43     -51.5564      1.00000
     44     -51.5564      1.00000
     45     -51.5564      1.00000
     46     -51.5561      1.00000
     47     -51.5561      1.00000
     48     -51.5561      1.00000
     49      -8.2905      1.00000
     50      -8.2375      1.00000
     51      -8.2375      1.00000
     52      -8.2375      1.00000
     53      -7.7744      1.00000
     54      -7.7744      1.00000
     55      -7.7744      1.00000
     56      -7.5495      1.00000
     57      -6.8191      1.00000
     58      -6.8191      1.00000
     59      -6.8191      1.00000
     60      -6.7420      1.00000
     61      -6.6198      1.00000
     62      -6.6198      1.00000
     63      -6.6028      1.00000
     64      -6.6028      1.00000
     65      -6.6028      1.00000
     66      -6.5510      1.00000
     67      -6.5510      1.00000
     68      -6.5510      1.00000
     69      -6.4317      1.00000
     70      -6.4317      1.00000
     71      -6.4317      1.00000
     72      -6.3852      1.00000
     73      -6.3852      1.00000
     74      -6.3408      1.00000
     75      -6.3408      1.00000
     76      -6.3408      1.00000
     77      -5.9219      1.00000
     78      -5.9219      1.00000
     79      -5.9219      1.00000
     80      -5.8858      1.00000
     81      -0.6518      1.00000
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     84      -0.5497      1.00000
     85      -0.3881      1.00000
     86      -0.3881      1.00000
     87      -0.3881      1.00000
     88       0.3918      1.00000
     89       0.4721      1.00000
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     91       0.4721      1.00000
     92       0.4747      1.00000
     93       0.4747      1.00000
     94       0.4747      1.00000
     95       0.5547      1.00000
     96       0.5547      1.00000
     97       0.9256      1.00000
     98       0.9256      1.00000
     99       0.9841      1.00000
    100       0.9841      1.00000
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    102       1.0594      1.00000
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    105       1.2141      1.00000
    106       1.2141      1.00000
    107       1.2141      1.00000
    108       1.3531      1.00000
    109       1.7249      1.00000
    110       1.7249      1.00000
    111       1.7249      1.00000
    112       1.8442      1.00000
    113       1.9045      1.00000
    114       1.9045      1.00000
    115       1.9045      1.00000
    116       1.9744      1.00000
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    120       1.9962      1.00000
    121       2.3348      1.00000
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    123       2.3348      1.00000
    124       2.4481      1.00000
    125       2.4481      1.00000
    126       2.4481      1.00000
    127       2.5447      1.00000
    128       2.5447      1.00000
    129       2.5689      1.00000
    130       2.5754      1.00000
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    132       2.5754      1.00000
    133       2.5994      1.00000
    134       2.5994      1.00000
    135       2.5994      1.00000
    136       2.6326      1.00000
    137       2.6326      1.00000
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    145       2.9662      1.00000
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    147       2.9662      1.00000
    148       3.0480      1.00000
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    150       3.0614      1.00000
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    153       3.4277      1.00000
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    156       3.5654      1.00000
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    162       4.0739      1.00000
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    165       4.4853      1.00000
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    172       4.9386      1.00000
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    174       4.9721      1.00000
    175       4.9721      1.00000
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    177       5.1603      1.00000
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    179       5.2119      1.00000
    180       5.2119      1.00000
    181       5.2119      1.00000
    182       5.2124      1.00000
    183       5.2124      1.00000
    184       5.2124      1.00000
    185       5.3415      1.00000
    186       5.3415      1.00000
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    188       5.3507      1.00000
    189       5.5416      1.00000
    190       5.5416      1.00000
    191       5.5416      1.00000
    192       5.5757      1.00000
    193       5.5757      1.00000
    194       5.5757      1.00000
    195       5.6101      1.00000
    196       5.6309      1.00000
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    198       5.6428      1.00000
    199       5.6428      1.00000
    200       5.6428      1.00000
    201       5.6556      1.00000
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    207       5.7699      1.00000
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    210       5.9134      1.00000
    211       5.9134      1.00000
    212       5.9134      1.00000
    213       5.9215      1.00000
    214       5.9215      1.00000
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    216       5.9561      1.00000
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    222       6.0604      1.00000
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    224       6.1037      1.00000
    225       7.0887      0.29528
    226       7.0887      0.22864
    227       7.0887      0.22864
    228       7.3207     -0.07979
    229       7.3207     -0.02783
    230       7.3207     -0.02684
    231       7.3802     -0.02932
    232       7.4572     -0.02697
    233       7.4572     -0.00268
    234       7.4572     -0.00189
    235       7.4846     -0.00197
    236       7.4846      0.00000
    237       7.5601      0.00000
    238       7.5601      0.00000
    239       7.5626      0.00000
    240       7.5626      0.00000
    241       7.5626      0.00000
    242       7.7671      0.00000
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    245       7.8523      0.00000
    246       7.9464      0.00000
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    249       8.1154      0.00000
    250       8.1154      0.00000
    251       8.1387      0.00000
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    253       8.1387      0.00000
    254       8.3692      0.00000
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    256       8.3692      0.00000
    257       9.5090      0.00000
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    260       9.6575      0.00000
    261      10.2356      0.00000
    262      10.2356      0.00000
    263      10.2356      0.00000
    264      10.2834      0.00000
    265      10.2834      0.00000
    266      10.2834      0.00000
    267      10.3341      0.00000
    268      10.3341      0.00000
    269      10.9206      0.00000
    270      10.9206      0.00000
    271      10.9206      0.00000
    272      11.0630      0.00000
    273      11.5758      0.00000
    274      11.5758      0.00000
    275      11.5758      0.00000
    276      11.7291      0.00000
    277      11.7291      0.00000
    278      11.7291      0.00000
    279      11.9019      0.00000
    280      11.9019      0.00000
    281      11.9075      0.00000
    282      11.9830      0.00000
    283      11.9830      0.00000
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    285      12.3657      0.00000
    286      12.3657      0.00000
    287      12.3657      0.00000
    288      12.4300      0.00000
    289      12.8326      0.00000
    290      12.8326      0.00000
    291      12.8326      0.00000
    292      13.4578      0.00000
    293      13.5131      0.00000
    294      13.5131      0.00000
    295      13.5131      0.00000
    296      13.5637      0.00000
    297      13.5637      0.00000
    298      13.5637      0.00000
    299      13.6263      0.00000
    300      13.6263      0.00000
    301      13.6263      0.00000
    302      13.9205      0.00000
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    304      14.0179      0.00000
    305      14.0179      0.00000
    306      14.0639      0.00000
    307      14.0639      0.00000
    308      14.0639      0.00000
    309      14.6424      0.00000
    310      14.6424      0.00000
    311      14.6424      0.00000
    312      14.7442      0.00000
    313      14.7442      0.00000
    314      14.7442      0.00000
    315      14.7762      0.00000
    316      14.7762      0.00000
    317      14.7762      0.00000
    318      14.8435      0.00000
    319      14.9764      0.00000
    320      14.9915      0.00000
    321      14.9915      0.00000
    322      15.0918      0.00000
    323      15.0918      0.00000
    324      15.0918      0.00000
    325      15.4225      0.00000
    326      15.4225      0.00000
    327      15.4225      0.00000
    328      15.6384      0.00000
    329      15.6384      0.00000
    330      15.6532      0.00000
    331      15.6532      0.00000
    332      15.6532      0.00000
    333      15.6743      0.00000
    334      15.8976      0.00000
    335      15.8976      0.00000
    336      15.8976      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6269      1.00000
      2     -51.6239      1.00000
      3     -51.6239      1.00000
      4     -51.6239      1.00000
      5     -51.6232      1.00000
      6     -51.6232      1.00000
      7     -51.6202      1.00000
      8     -51.6202      1.00000
      9     -51.6202      1.00000
     10     -51.6201      1.00000
     11     -51.6201      1.00000
     12     -51.6201      1.00000
     13     -51.6068      1.00000
     14     -51.6068      1.00000
     15     -51.6063      1.00000
     16     -51.6063      1.00000
     17     -51.6063      1.00000
     18     -51.6061      1.00000
     19     -51.6061      1.00000
     20     -51.6061      1.00000
     21     -51.6054      1.00000
     22     -51.6047      1.00000
     23     -51.6047      1.00000
     24     -51.6047      1.00000
     25     -51.5983      1.00000
     26     -51.5983      1.00000
     27     -51.5983      1.00000
     28     -51.5981      1.00000
     29     -51.5981      1.00000
     30     -51.5967      1.00000
     31     -51.5967      1.00000
     32     -51.5967      1.00000
     33     -51.5957      1.00000
     34     -51.5916      1.00000
     35     -51.5916      1.00000
     36     -51.5916      1.00000
     37     -51.5576      1.00000
     38     -51.5575      1.00000
     39     -51.5575      1.00000
     40     -51.5575      1.00000
     41     -51.5570      1.00000
     42     -51.5570      1.00000
     43     -51.5564      1.00000
     44     -51.5564      1.00000
     45     -51.5564      1.00000
     46     -51.5561      1.00000
     47     -51.5561      1.00000
     48     -51.5561      1.00000
     49      -8.7785      1.00000
     50      -7.9374      1.00000
     51      -7.9374      1.00000
     52      -7.9374      1.00000
     53      -7.8209      1.00000
     54      -7.8209      1.00000
     55      -7.8135      1.00000
     56      -7.1831      1.00000
     57      -6.9562      1.00000
     58      -6.9562      1.00000
     59      -6.8356      1.00000
     60      -6.8356      1.00000
     61      -6.8356      1.00000
     62      -6.7697      1.00000
     63      -6.7697      1.00000
     64      -6.7697      1.00000
     65      -6.7377      1.00000
     66      -6.7377      1.00000
     67      -6.7377      1.00000
     68      -6.4395      1.00000
     69      -6.4395      1.00000
     70      -6.4395      1.00000
     71      -6.3268      1.00000
     72      -6.3268      1.00000
     73      -6.3268      1.00000
     74      -6.1753      1.00000
     75      -6.1753      1.00000
     76      -6.1753      1.00000
     77      -6.0473      1.00000
     78      -5.8251      1.00000
     79      -5.8251      1.00000
     80      -5.8251      1.00000
     81      -1.5928      1.00000
     82      -0.7915      1.00000
     83      -0.2600      1.00000
     84      -0.2600      1.00000
     85      -0.2600      1.00000
     86      -0.0160      1.00000
     87      -0.0160      1.00000
     88       0.1764      1.00000
     89       0.1764      1.00000
     90       0.1764      1.00000
     91       0.3621      1.00000
     92       0.5036      1.00000
     93       0.5036      1.00000
     94       0.5471      1.00000
     95       0.5471      1.00000
     96       0.5471      1.00000
     97       0.9889      1.00000
     98       0.9889      1.00000
     99       1.0732      1.00000
    100       1.0732      1.00000
    101       1.0732      1.00000
    102       1.1493      1.00000
    103       1.1493      1.00000
    104       1.1493      1.00000
    105       1.4582      1.00000
    106       1.7714      1.00000
    107       1.7714      1.00000
    108       1.7714      1.00000
    109       1.8993      1.00000
    110       1.8993      1.00000
    111       1.9023      1.00000
    112       1.9368      1.00000
    113       1.9368      1.00000
    114       1.9368      1.00000
    115       1.9397      1.00000
    116       1.9397      1.00000
    117       1.9397      1.00000
    118       1.9840      1.00000
    119       1.9840      1.00000
    120       2.0381      1.00000
    121       2.0701      1.00000
    122       2.0701      1.00000
    123       2.0701      1.00000
    124       2.0991      1.00000
    125       2.0991      1.00000
    126       2.0991      1.00000
    127       2.2666      1.00000
    128       2.2666      1.00000
    129       2.2666      1.00000
    130       2.3526      1.00000
    131       2.3526      1.00000
    132       2.5052      1.00000
    133       2.5052      1.00000
    134       2.5052      1.00000
    135       2.5176      1.00000
    136       2.5176      1.00000
    137       2.8768      1.00000
    138       2.9321      1.00000
    139       2.9321      1.00000
    140       2.9321      1.00000
    141       2.9415      1.00000
    142       2.9415      1.00000
    143       2.9415      1.00000
    144       3.0239      1.00000
    145       3.0239      1.00000
    146       3.0239      1.00000
    147       3.0308      1.00000
    148       3.0308      1.00000
    149       3.0308      1.00000
    150       3.0608      1.00000
    151       3.0608      1.00000
    152       3.2364      1.00000
    153       3.2364      1.00000
    154       3.2364      1.00000
    155       3.5321      1.00000
    156       3.5321      1.00000
    157       3.5321      1.00000
    158       3.6544      1.00000
    159       3.9318      1.00000
    160       3.9318      1.00000
    161       3.9318      1.00000
    162       4.0826      1.00000
    163       4.0826      1.00000
    164       4.0826      1.00000
    165       4.2224      1.00000
    166       4.2224      1.00000
    167       4.2224      1.00000
    168       4.4421      1.00000
    169       4.4421      1.00000
    170       4.4421      1.00000
    171       4.7396      1.00000
    172       4.7396      1.00000
    173       4.7396      1.00000
    174       4.7824      1.00000
    175       4.7824      1.00000
    176       4.7851      1.00000
    177       5.1126      1.00000
    178       5.1126      1.00000
    179       5.1507      1.00000
    180       5.1507      1.00000
    181       5.1507      1.00000
    182       5.3347      1.00000
    183       5.3347      1.00000
    184       5.3347      1.00000
    185       5.3866      1.00000
    186       5.6011      1.00000
    187       5.6011      1.00000
    188       5.6011      1.00000
    189       5.6233      1.00000
    190       5.6233      1.00000
    191       5.6233      1.00000
    192       5.6328      1.00000
    193       5.6328      1.00000
    194       5.6328      1.00000
    195       5.6625      1.00000
    196       5.6625      1.00000
    197       5.6625      1.00000
    198       5.6704      1.00000
    199       5.6704      1.00000
    200       5.6704      1.00000
    201       5.6889      1.00000
    202       5.6972      1.00000
    203       5.6972      1.00000
    204       5.7540      1.00000
    205       5.7540      1.00000
    206       5.7540      1.00000
    207       5.7799      1.00000
    208       5.7799      1.00000
    209       5.7799      1.00000
    210       5.8692      1.00000
    211       5.8692      1.00000
    212       5.8692      1.00000
    213       6.0088      1.00000
    214       6.0088      1.00000
    215       6.0420      1.00000
    216       6.1563      1.00000
    217       6.1563      1.00000
    218       6.1563      1.00000
    219       6.2784      1.00000
    220       6.2784      1.00000
    221       6.2784      1.00000
    222       6.3798      1.00000
    223       6.3798      1.00000
    224       6.3798      1.00000
    225       6.5492      1.16523
    226       6.5492      1.22363
    227       6.5492      1.22363
    228       6.6009      1.19223
    229       6.6009      0.88513
    230       6.6009      0.87294
    231       6.7196      0.50369
    232       6.7196      0.38198
    233       6.9319      0.01749
    234       6.9319      0.01376
    235       6.9319      0.01319
    236       7.0008      0.00000
    237       7.9793      0.00000
    238       7.9793      0.00000
    239       7.9793      0.00000
    240       7.9908      0.00000
    241       7.9908      0.00000
    242       7.9908      0.00000
    243       8.0765      0.00000
    244       8.1031      0.00000
    245       8.1031      0.00000
    246       8.1031      0.00000
    247       8.1481      0.00000
    248       8.1481      0.00000
    249       8.2334      0.00000
    250       8.2334      0.00000
    251       8.2334      0.00000
    252       8.4364      0.00000
    253       8.4364      0.00000
    254       8.4671      0.00000
    255       8.4671      0.00000
    256       8.4671      0.00000
    257       8.9145      0.00000
    258       9.0915      0.00000
    259       9.0915      0.00000
    260       9.0915      0.00000
    261       9.7919      0.00000
    262      10.9188      0.00000
    263      10.9188      0.00000
    264      10.9406      0.00000
    265      10.9406      0.00000
    266      10.9406      0.00000
    267      11.2895      0.00000
    268      11.2895      0.00000
    269      11.2895      0.00000
    270      11.2961      0.00000
    271      11.2961      0.00000
    272      11.3113      0.00000
    273      11.7042      0.00000
    274      11.7042      0.00000
    275      11.7042      0.00000
    276      11.9986      0.00000
    277      11.9986      0.00000
    278      11.9986      0.00000
    279      12.3755      0.00000
    280      12.4386      0.00000
    281      12.4386      0.00000
    282      12.4386      0.00000
    283      12.4953      0.00000
    284      12.7076      0.00000
    285      12.7076      0.00000
    286      12.7076      0.00000
    287      12.7846      0.00000
    288      12.7846      0.00000
    289      12.9936      0.00000
    290      12.9936      0.00000
    291      12.9936      0.00000
    292      13.0422      0.00000
    293      13.0422      0.00000
    294      13.0422      0.00000
    295      13.0723      0.00000
    296      13.0723      0.00000
    297      13.0753      0.00000
    298      13.0753      0.00000
    299      13.0753      0.00000
    300      13.3648      0.00000
    301      13.3648      0.00000
    302      13.3648      0.00000
    303      13.3932      0.00000
    304      13.3932      0.00000
    305      13.6361      0.00000
    306      13.7282      0.00000
    307      13.7282      0.00000
    308      13.7282      0.00000
    309      13.9263      0.00000
    310      13.9263      0.00000
    311      14.7224      0.00000
    312      14.7224      0.00000
    313      14.7224      0.00000
    314      14.8315      0.00000
    315      14.8315      0.00000
    316      14.8315      0.00000
    317      14.8514      0.00000
    318      15.0047      0.00000
    319      15.0047      0.00000
    320      15.0047      0.00000
    321      15.3155      0.00000
    322      15.3330      0.00000
    323      15.3330      0.00000
    324      15.3330      0.00000
    325      15.3531      0.00000
    326      15.3531      0.00000
    327      15.3531      0.00000
    328      15.3958      0.00000
    329      15.3958      0.00000
    330      15.4287      0.00000
    331      15.5895      0.00000
    332      15.5895      0.00000
    333      15.5895      0.00000
    334      15.6075      0.00000
    335      15.6075      0.00000
    336      15.6075      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6263      1.00000
      2     -51.6255      1.00000
      3     -51.6239      1.00000
      4     -51.6239      1.00000
      5     -51.6232      1.00000
      6     -51.6218      1.00000
      7     -51.6206      1.00000
      8     -51.6203      1.00000
      9     -51.6203      1.00000
     10     -51.6202      1.00000
     11     -51.6200      1.00000
     12     -51.6200      1.00000
     13     -51.6068      1.00000
     14     -51.6067      1.00000
     15     -51.6064      1.00000
     16     -51.6064      1.00000
     17     -51.6064      1.00000
     18     -51.6063      1.00000
     19     -51.6060      1.00000
     20     -51.6060      1.00000
     21     -51.6051      1.00000
     22     -51.6048      1.00000
     23     -51.6047      1.00000
     24     -51.6047      1.00000
     25     -51.5983      1.00000
     26     -51.5983      1.00000
     27     -51.5983      1.00000
     28     -51.5981      1.00000
     29     -51.5981      1.00000
     30     -51.5967      1.00000
     31     -51.5967      1.00000
     32     -51.5967      1.00000
     33     -51.5957      1.00000
     34     -51.5916      1.00000
     35     -51.5916      1.00000
     36     -51.5916      1.00000
     37     -51.5577      1.00000
     38     -51.5575      1.00000
     39     -51.5575      1.00000
     40     -51.5573      1.00000
     41     -51.5571      1.00000
     42     -51.5570      1.00000
     43     -51.5564      1.00000
     44     -51.5564      1.00000
     45     -51.5564      1.00000
     46     -51.5561      1.00000
     47     -51.5561      1.00000
     48     -51.5561      1.00000
     49      -8.5713      1.00000
     50      -8.4804      1.00000
     51      -7.9106      1.00000
     52      -7.9106      1.00000
     53      -7.7948      1.00000
     54      -7.7728      1.00000
     55      -7.3262      1.00000
     56      -7.2975      1.00000
     57      -7.1969      1.00000
     58      -7.0684      1.00000
     59      -7.0684      1.00000
     60      -6.9904      1.00000
     61      -6.7236      1.00000
     62      -6.7236      1.00000
     63      -6.7154      1.00000
     64      -6.6608      1.00000
     65      -6.5869      1.00000
     66      -6.5869      1.00000
     67      -6.5807      1.00000
     68      -6.4758      1.00000
     69      -6.4544      1.00000
     70      -6.3461      1.00000
     71      -6.3461      1.00000
     72      -6.3161      1.00000
     73      -6.3161      1.00000
     74      -6.2697      1.00000
     75      -6.2477      1.00000
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     78      -5.9074      1.00000
     79      -5.8447      1.00000
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     81      -1.0935      1.00000
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     95       0.4202      1.00000
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    100       1.1600      1.00000
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    226       6.7984      0.90678
    227       6.7984      0.90678
    228       6.9120      0.51960
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    230       7.1608      0.04066
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    233       7.2676     -0.00049
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    236       7.3337      0.00000
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    333      15.4278      0.00000
    334      15.4829      0.00000
    335      15.5100      0.00000
    336      15.5115      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
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      2     -51.6256      1.00000
      3     -51.6254      1.00000
      4     -51.6239      1.00000
      5     -51.6217      1.00000
      6     -51.6217      1.00000
      7     -51.6214      1.00000
      8     -51.6204      1.00000
      9     -51.6203      1.00000
     10     -51.6203      1.00000
     11     -51.6200      1.00000
     12     -51.6199      1.00000
     13     -51.6067      1.00000
     14     -51.6067      1.00000
     15     -51.6066      1.00000
     16     -51.6065      1.00000
     17     -51.6064      1.00000
     18     -51.6064      1.00000
     19     -51.6059      1.00000
     20     -51.6057      1.00000
     21     -51.6051      1.00000
     22     -51.6051      1.00000
     23     -51.6047      1.00000
     24     -51.6045      1.00000
     25     -51.5983      1.00000
     26     -51.5983      1.00000
     27     -51.5983      1.00000
     28     -51.5981      1.00000
     29     -51.5981      1.00000
     30     -51.5967      1.00000
     31     -51.5967      1.00000
     32     -51.5967      1.00000
     33     -51.5957      1.00000
     34     -51.5916      1.00000
     35     -51.5916      1.00000
     36     -51.5916      1.00000
     37     -51.5578      1.00000
     38     -51.5575      1.00000
     39     -51.5573      1.00000
     40     -51.5573      1.00000
     41     -51.5572      1.00000
     42     -51.5571      1.00000
     43     -51.5564      1.00000
     44     -51.5564      1.00000
     45     -51.5564      1.00000
     46     -51.5561      1.00000
     47     -51.5561      1.00000
     48     -51.5561      1.00000
     49      -8.3813      1.00000
     50      -8.3124      1.00000
     51      -8.3124      1.00000
     52      -8.2377      1.00000
     53      -7.5250      1.00000
     54      -7.5250      1.00000
     55      -7.5118      1.00000
     56      -7.4723      1.00000
     57      -7.0986      1.00000
     58      -7.0986      1.00000
     59      -7.0861      1.00000
     60      -6.8813      1.00000
     61      -6.6244      1.00000
     62      -6.6244      1.00000
     63      -6.6244      1.00000
     64      -6.6202      1.00000
     65      -6.6111      1.00000
     66      -6.6000      1.00000
     67      -6.5404      1.00000
     68      -6.5404      1.00000
     69      -6.4288      1.00000
     70      -6.4288      1.00000
     71      -6.3696      1.00000
     72      -6.3546      1.00000
     73      -6.3299      1.00000
     74      -6.3100      1.00000
     75      -6.2452      1.00000
     76      -6.2452      1.00000
     77      -5.9278      1.00000
     78      -5.9039      1.00000
     79      -5.9039      1.00000
     80      -5.8391      1.00000
     81      -0.7444      1.00000
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     83      -0.7288      1.00000
     84      -0.5397      1.00000
     85      -0.2937      1.00000
     86      -0.2829      1.00000
     87      -0.2829      1.00000
     88       0.2817      1.00000
     89       0.3184      1.00000
     90       0.3213      1.00000
     91       0.3213      1.00000
     92       0.4151      1.00000
     93       0.6244      1.00000
     94       0.6763      1.00000
     95       0.7266      1.00000
     96       0.7266      1.00000
     97       0.8469      1.00000
     98       0.9409      1.00000
     99       0.9409      1.00000
    100       0.9604      1.00000
    101       1.1364      1.00000
    102       1.1501      1.00000
    103       1.1501      1.00000
    104       1.1590      1.00000
    105       1.1991      1.00000
    106       1.1991      1.00000
    107       1.3049      1.00000
    108       1.3205      1.00000
    109       1.3205      1.00000
    110       1.3236      1.00000
    111       1.4413      1.00000
    112       1.6016      1.00000
    113       1.9565      1.00000
    114       1.9565      1.00000
    115       1.9659      1.00000
    116       1.9863      1.00000
    117       2.0104      1.00000
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    120       2.1540      1.00000
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    123       2.3132      1.00000
    124       2.4799      1.00000
    125       2.5130      1.00000
    126       2.5493      1.00000
    127       2.5794      1.00000
    128       2.5794      1.00000
    129       2.6122      1.00000
    130       2.6902      1.00000
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    133       2.7257      1.00000
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    142       2.8674      1.00000
    143       2.9059      1.00000
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    145       2.9556      1.00000
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    147       3.0375      1.00000
    148       3.0593      1.00000
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    150       3.1192      1.00000
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    156       3.6746      1.00000
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    159       3.8905      1.00000
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    161       3.9302      1.00000
    162       4.0398      1.00000
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    165       4.1463      1.00000
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    170       4.3169      1.00000
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    175       4.9034      1.00000
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    177       5.2033      1.00000
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    179       5.2453      1.00000
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    182       5.3216      1.00000
    183       5.3216      1.00000
    184       5.4114      1.00000
    185       5.4145      1.00000
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    187       5.4764      1.00000
    188       5.4764      1.00000
    189       5.5758      1.00000
    190       5.5865      1.00000
    191       5.5865      1.00000
    192       5.5950      1.00000
    193       5.5988      1.00000
    194       5.6175      1.00000
    195       5.6175      1.00000
    196       5.6348      1.00000
    197       5.6620      1.00000
    198       5.6623      1.00000
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    200       5.6639      1.00000
    201       5.6777      1.00000
    202       5.6869      1.00000
    203       5.6869      1.00000
    204       5.6983      1.00000
    205       5.7017      1.00000
    206       5.7141      1.00000
    207       5.7216      1.00000
    208       5.7216      1.00000
    209       5.7611      1.00000
    210       5.8798      1.00000
    211       5.9144      1.00000
    212       5.9198      1.00000
    213       5.9198      1.00000
    214       5.9429      1.00000
    215       5.9429      1.00000
    216       5.9702      1.00000
    217       6.0135      1.00000
    218       6.0135      1.00000
    219       6.0286      1.00000
    220       6.0550      1.00000
    221       6.2140      1.00000
    222       6.2140      1.00000
    223       6.2475      1.00000
    224       6.4044      1.00000
    225       7.1215      0.30981
    226       7.1725      0.12058
    227       7.1725      0.12058
    228       7.2117     -0.02745
    229       7.2240      0.00489
    230       7.2240      0.00557
    231       7.3702     -0.02822
    232       7.3993     -0.01749
    233       7.4400     -0.00244
    234       7.4707     -0.00177
    235       7.4707     -0.00163
    236       7.5032      0.00000
    237       7.5928      0.00000
    238       7.5953      0.00000
    239       7.5953      0.00000
    240       7.5978      0.00000
    241       7.6857      0.00000
    242       7.6876      0.00000
    243       7.7065      0.00000
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    245       7.7237      0.00000
    246       7.7326      0.00000
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    248       7.7463      0.00000
    249       7.8143      0.00000
    250       7.8878      0.00000
    251       7.8878      0.00000
    252       8.0283      0.00000
    253       8.0611      0.00000
    254       8.0736      0.00000
    255       8.2769      0.00000
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    257      10.0255      0.00000
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    259      10.1147      0.00000
    260      10.1354      0.00000
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    263      10.4377      0.00000
    264      10.4741      0.00000
    265      10.6021      0.00000
    266      10.6877      0.00000
    267      10.7343      0.00000
    268      10.7343      0.00000
    269      10.9045      0.00000
    270      10.9902      0.00000
    271      11.1171      0.00000
    272      11.1171      0.00000
    273      11.2719      0.00000
    274      11.2719      0.00000
    275      11.5054      0.00000
    276      11.8529      0.00000
    277      11.9133      0.00000
    278      12.1209      0.00000
    279      12.1209      0.00000
    280      12.3113      0.00000
    281      12.3113      0.00000
    282      12.3448      0.00000
    283      12.5540      0.00000
    284      12.6373      0.00000
    285      12.8121      0.00000
    286      12.8495      0.00000
    287      12.8495      0.00000
    288      12.8803      0.00000
    289      12.8803      0.00000
    290      12.8986      0.00000
    291      12.9498      0.00000
    292      13.0425      0.00000
    293      13.1491      0.00000
    294      13.1910      0.00000
    295      13.2895      0.00000
    296      13.3407      0.00000
    297      13.3407      0.00000
    298      13.3910      0.00000
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    300      13.3959      0.00000
    301      13.4575      0.00000
    302      13.4575      0.00000
    303      13.4744      0.00000
    304      13.5618      0.00000
    305      13.6859      0.00000
    306      13.6859      0.00000
    307      13.8011      0.00000
    308      13.8045      0.00000
    309      13.8160      0.00000
    310      13.8160      0.00000
    311      13.9425      0.00000
    312      14.0857      0.00000
    313      14.3426      0.00000
    314      14.3426      0.00000
    315      14.3657      0.00000
    316      14.5829      0.00000
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    318      14.7012      0.00000
    319      14.9142      0.00000
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    321      15.0245      0.00000
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    323      15.1265      0.00000
    324      15.1437      0.00000
    325      15.1437      0.00000
    326      15.1984      0.00000
    327      15.2834      0.00000
    328      15.2834      0.00000
    329      15.3780      0.00000
    330      15.4224      0.00000
    331      15.5268      0.00000
    332      15.5375      0.00000
    333      15.5895      0.00000
    334      15.5895      0.00000
    335      15.6846      0.00000
    336      15.7951      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6256      1.00000
      2     -51.6256      1.00000
      3     -51.6256      1.00000
      4     -51.6236      1.00000
      5     -51.6216      1.00000
      6     -51.6216      1.00000
      7     -51.6216      1.00000
      8     -51.6204      1.00000
      9     -51.6204      1.00000
     10     -51.6204      1.00000
     11     -51.6199      1.00000
     12     -51.6199      1.00000
     13     -51.6066      1.00000
     14     -51.6066      1.00000
     15     -51.6066      1.00000
     16     -51.6065      1.00000
     17     -51.6065      1.00000
     18     -51.6065      1.00000
     19     -51.6057      1.00000
     20     -51.6057      1.00000
     21     -51.6051      1.00000
     22     -51.6051      1.00000
     23     -51.6051      1.00000
     24     -51.6043      1.00000
     25     -51.5983      1.00000
     26     -51.5983      1.00000
     27     -51.5983      1.00000
     28     -51.5981      1.00000
     29     -51.5981      1.00000
     30     -51.5967      1.00000
     31     -51.5967      1.00000
     32     -51.5967      1.00000
     33     -51.5957      1.00000
     34     -51.5916      1.00000
     35     -51.5916      1.00000
     36     -51.5916      1.00000
     37     -51.5578      1.00000
     38     -51.5573      1.00000
     39     -51.5573      1.00000
     40     -51.5573      1.00000
     41     -51.5572      1.00000
     42     -51.5572      1.00000
     43     -51.5564      1.00000
     44     -51.5564      1.00000
     45     -51.5564      1.00000
     46     -51.5561      1.00000
     47     -51.5561      1.00000
     48     -51.5561      1.00000
     49      -8.2905      1.00000
     50      -8.2375      1.00000
     51      -8.2375      1.00000
     52      -8.2375      1.00000
     53      -7.7744      1.00000
     54      -7.7744      1.00000
     55      -7.7744      1.00000
     56      -7.5495      1.00000
     57      -6.8191      1.00000
     58      -6.8191      1.00000
     59      -6.8191      1.00000
     60      -6.7420      1.00000
     61      -6.6198      1.00000
     62      -6.6198      1.00000
     63      -6.6028      1.00000
     64      -6.6028      1.00000
     65      -6.6028      1.00000
     66      -6.5510      1.00000
     67      -6.5510      1.00000
     68      -6.5510      1.00000
     69      -6.4317      1.00000
     70      -6.4317      1.00000
     71      -6.4317      1.00000
     72      -6.3852      1.00000
     73      -6.3852      1.00000
     74      -6.3408      1.00000
     75      -6.3408      1.00000
     76      -6.3408      1.00000
     77      -5.9219      1.00000
     78      -5.9219      1.00000
     79      -5.9219      1.00000
     80      -5.8858      1.00000
     81      -0.6518      1.00000
     82      -0.6518      1.00000
     83      -0.6518      1.00000
     84      -0.5497      1.00000
     85      -0.3881      1.00000
     86      -0.3881      1.00000
     87      -0.3881      1.00000
     88       0.3918      1.00000
     89       0.4721      1.00000
     90       0.4721      1.00000
     91       0.4721      1.00000
     92       0.4747      1.00000
     93       0.4747      1.00000
     94       0.4747      1.00000
     95       0.5547      1.00000
     96       0.5547      1.00000
     97       0.9256      1.00000
     98       0.9256      1.00000
     99       0.9841      1.00000
    100       0.9841      1.00000
    101       0.9841      1.00000
    102       1.0594      1.00000
    103       1.0594      1.00000
    104       1.0594      1.00000
    105       1.2141      1.00000
    106       1.2141      1.00000
    107       1.2141      1.00000
    108       1.3531      1.00000
    109       1.7249      1.00000
    110       1.7249      1.00000
    111       1.7249      1.00000
    112       1.8442      1.00000
    113       1.9045      1.00000
    114       1.9045      1.00000
    115       1.9045      1.00000
    116       1.9744      1.00000
    117       1.9744      1.00000
    118       1.9962      1.00000
    119       1.9962      1.00000
    120       1.9962      1.00000
    121       2.3348      1.00000
    122       2.3348      1.00000
    123       2.3348      1.00000
    124       2.4481      1.00000
    125       2.4481      1.00000
    126       2.4481      1.00000
    127       2.5447      1.00000
    128       2.5447      1.00000
    129       2.5689      1.00000
    130       2.5755      1.00000
    131       2.5755      1.00000
    132       2.5755      1.00000
    133       2.5994      1.00000
    134       2.5994      1.00000
    135       2.5994      1.00000
    136       2.6326      1.00000
    137       2.6326      1.00000
    138       2.6326      1.00000
    139       2.6330      1.00000
    140       2.6330      1.00000
    141       2.7984      1.00000
    142       2.8896      1.00000
    143       2.8896      1.00000
    144       2.8896      1.00000
    145       2.9662      1.00000
    146       2.9662      1.00000
    147       2.9662      1.00000
    148       3.0480      1.00000
    149       3.0480      1.00000
    150       3.0614      1.00000
    151       3.0614      1.00000
    152       3.0614      1.00000
    153       3.4277      1.00000
    154       3.4277      1.00000
    155       3.4277      1.00000
    156       3.5654      1.00000
    157       3.7785      1.00000
    158       3.7785      1.00000
    159       3.7983      1.00000
    160       3.7983      1.00000
    161       3.7983      1.00000
    162       4.0739      1.00000
    163       4.0739      1.00000
    164       4.0739      1.00000
    165       4.4853      1.00000
    166       4.5931      1.00000
    167       4.5931      1.00000
    168       4.5931      1.00000
    169       4.8430      1.00000
    170       4.8430      1.00000
    171       4.8430      1.00000
    172       4.9386      1.00000
    173       4.9386      1.00000
    174       4.9721      1.00000
    175       4.9721      1.00000
    176       4.9721      1.00000
    177       5.1603      1.00000
    178       5.1603      1.00000
    179       5.2119      1.00000
    180       5.2119      1.00000
    181       5.2119      1.00000
    182       5.2124      1.00000
    183       5.2124      1.00000
    184       5.2124      1.00000
    185       5.3416      1.00000
    186       5.3416      1.00000
    187       5.3416      1.00000
    188       5.3508      1.00000
    189       5.5416      1.00000
    190       5.5416      1.00000
    191       5.5416      1.00000
    192       5.5757      1.00000
    193       5.5757      1.00000
    194       5.5757      1.00000
    195       5.6101      1.00000
    196       5.6309      1.00000
    197       5.6309      1.00000
    198       5.6428      1.00000
    199       5.6428      1.00000
    200       5.6428      1.00000
    201       5.6556      1.00000
    202       5.6557      1.00000
    203       5.6557      1.00000
    204       5.6557      1.00000
    205       5.7695      1.00000
    206       5.7695      1.00000
    207       5.7699      1.00000
    208       5.7699      1.00000
    209       5.7699      1.00000
    210       5.9134      1.00000
    211       5.9134      1.00000
    212       5.9134      1.00000
    213       5.9215      1.00000
    214       5.9215      1.00000
    215       5.9215      1.00000
    216       5.9561      1.00000
    217       5.9561      1.00000
    218       5.9561      1.00000
    219       6.0509      1.00000
    220       6.0509      1.00000
    221       6.0509      1.00000
    222       6.0605      1.00000
    223       6.0605      1.00000
    224       6.1037      1.00000
    225       7.0887      0.29516
    226       7.0887      0.22854
    227       7.0887      0.22854
    228       7.3208     -0.07980
    229       7.3208     -0.02783
    230       7.3208     -0.02684
    231       7.3802     -0.02932
    232       7.4573     -0.02697
    233       7.4573     -0.00268
    234       7.4573     -0.00189
    235       7.4846     -0.00197
    236       7.4846      0.00000
    237       7.5601      0.00000
    238       7.5601      0.00000
    239       7.5626      0.00000
    240       7.5626      0.00000
    241       7.5626      0.00000
    242       7.7671      0.00000
    243       7.7671      0.00000
    244       7.7671      0.00000
    245       7.8523      0.00000
    246       7.9465      0.00000
    247       7.9465      0.00000
    248       7.9465      0.00000
    249       8.1154      0.00000
    250       8.1154      0.00000
    251       8.1387      0.00000
    252       8.1387      0.00000
    253       8.1387      0.00000
    254       8.3692      0.00000
    255       8.3692      0.00000
    256       8.3692      0.00000
    257       9.5091      0.00000
    258       9.5091      0.00000
    259       9.5091      0.00000
    260       9.6575      0.00000
    261      10.2356      0.00000
    262      10.2356      0.00000
    263      10.2356      0.00000
    264      10.2835      0.00000
    265      10.2835      0.00000
    266      10.2835      0.00000
    267      10.3341      0.00000
    268      10.3341      0.00000
    269      10.9206      0.00000
    270      10.9206      0.00000
    271      10.9206      0.00000
    272      11.0630      0.00000
    273      11.5758      0.00000
    274      11.5758      0.00000
    275      11.5758      0.00000
    276      11.7291      0.00000
    277      11.7291      0.00000
    278      11.7291      0.00000
    279      11.9019      0.00000
    280      11.9019      0.00000
    281      11.9075      0.00000
    282      11.9830      0.00000
    283      11.9830      0.00000
    284      11.9830      0.00000
    285      12.3658      0.00000
    286      12.3658      0.00000
    287      12.3658      0.00000
    288      12.4300      0.00000
    289      12.8326      0.00000
    290      12.8326      0.00000
    291      12.8326      0.00000
    292      13.4578      0.00000
    293      13.5131      0.00000
    294      13.5131      0.00000
    295      13.5131      0.00000
    296      13.5637      0.00000
    297      13.5637      0.00000
    298      13.5637      0.00000
    299      13.6263      0.00000
    300      13.6263      0.00000
    301      13.6263      0.00000
    302      13.9205      0.00000
    303      13.9205      0.00000
    304      14.0179      0.00000
    305      14.0179      0.00000
    306      14.0639      0.00000
    307      14.0639      0.00000
    308      14.0639      0.00000
    309      14.6425      0.00000
    310      14.6425      0.00000
    311      14.6425      0.00000
    312      14.7442      0.00000
    313      14.7442      0.00000
    314      14.7442      0.00000
    315      14.7762      0.00000
    316      14.7762      0.00000
    317      14.7762      0.00000
    318      14.8435      0.00000
    319      14.9764      0.00000
    320      14.9915      0.00000
    321      14.9915      0.00000
    322      15.0918      0.00000
    323      15.0918      0.00000
    324      15.0918      0.00000
    325      15.4225      0.00000
    326      15.4225      0.00000
    327      15.4225      0.00000
    328      15.6384      0.00000
    329      15.6384      0.00000
    330      15.6532      0.00000
    331      15.6532      0.00000
    332      15.6532      0.00000
    333      15.6743      0.00000
    334      15.8976      0.00000
    335      15.8976      0.00000
    336      15.8976      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  14.496   0.000   0.000   0.000   0.000   0.000   0.000
 14.496  24.710   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
  8.503  14.496   0.000   0.000   0.000   0.000   0.000   0.000
 14.496  24.710   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
 total augmentation occupancy for first ion, spin component:           1
  3.678  -1.025   0.000  -0.000   0.000   0.000   0.000  -0.000
 -1.025   0.341  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   1.216   0.000   0.000  -0.086   0.000   0.000
 -0.000  -0.000   0.000   1.216   0.000   0.000  -0.086   0.000
 -0.000  -0.000   0.000   0.000   1.222   0.000   0.000  -0.087
  0.000   0.000  -0.086   0.000   0.000   0.007   0.000   0.000
  0.000   0.000   0.000  -0.086   0.000   0.000   0.007   0.000
 -0.000   0.000   0.000   0.000  -0.087   0.000   0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  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   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   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   0.361   0.000   0.748
    2        0.387   0.362   0.000   0.748
    3        0.385   0.360   0.000   0.745
    4        0.387   0.361   0.000   0.748
    5        0.387   0.362   0.000   0.749
    6        0.387   0.362   0.000   0.748
    7        0.387   0.362   0.000   0.748
    8        0.418   6.520   7.392  14.330
    9        0.418   6.520   7.392  14.330
   10        0.412   6.511   7.428  14.350
   11        0.412   6.511   7.429  14.351
   12        0.418   6.519   7.388  14.325
   13        0.418   6.519   7.388  14.325
   14        0.417   6.519   7.463  14.399
   15        0.417   6.519   7.464  14.400
   16        0.412   6.511   7.426  14.349
   17        0.417   6.519   7.463  14.399
   18        0.418   6.519   7.386  14.323
   19        0.418   6.520   7.392  14.330
   20        0.418   6.519   7.386  14.324
   21        0.418   6.520   7.393  14.331
   22        0.412   6.511   7.426  14.349
   23        0.417   6.519   7.464  14.400
   24        1.328   2.386   0.000   3.714
   25        1.327   2.386   0.000   3.713
   26        1.330   2.379   0.000   3.709
   27        1.327   2.380   0.000   3.707
   28        1.329   2.387   0.000   3.715
   29        1.327   2.385   0.000   3.712
   30        1.329   2.388   0.000   3.718
   31        1.360   2.293   0.000   3.654
   32        1.329   2.387   0.000   3.716
   33        1.327   2.386   0.000   3.713
   34        1.328   2.386   0.000   3.714
   35        1.327   2.385   0.000   3.712
   36        1.330   2.379   0.000   3.709
   37        1.360   2.293   0.000   3.654
   38        1.329   2.388   0.000   3.718
   39        1.327   2.380   0.000   3.707
   40        1.330   2.379   0.000   3.709
   41        1.327   2.386   0.000   3.713
   42        1.329   2.387   0.000   3.716
   43        1.360   2.293   0.000   3.654
   44        1.328   2.386   0.000   3.714
   45        1.327   2.380   0.000   3.707
   46        1.329   2.388   0.000   3.718
   47        1.327   2.385   0.000   3.712
   48        1.329   2.388   0.000   3.718
   49        1.329   2.387   0.000   3.715
   50        1.330   2.379   0.000   3.709
   51        1.328   2.386   0.000   3.714
   52        1.360   2.293   0.000   3.654
   53        1.327   2.380   0.000   3.707
   54        1.327   2.386   0.000   3.713
   55        1.327   2.385   0.000   3.712
--------------------------------------------------
tot         52.000 182.735 118.681 353.416
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000   0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000   0.000   0.000
    9        0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000   0.001   0.001
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000   0.002   0.002
   13       -0.000  -0.000   0.002   0.002
   14       -0.000  -0.000   0.001   0.001
   15       -0.000  -0.000   0.001   0.001
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000  -0.000
   18        0.000   0.000  -0.001  -0.001
   19        0.000   0.000  -0.002  -0.002
   20       -0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000  -0.000
   22        0.000   0.000  -0.000  -0.000
   23       -0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000   0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000   0.000  -0.000
   42        0.000   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       -0.000   0.000   0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000   0.000   0.000  -0.000
   55        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time    0.5229: real time    0.5263
    FORLOC:  cpu time    0.0125: real time    0.0126
    FORNL :  cpu time    2.1069: real time    2.1206
    STRESS:  cpu time    6.2022: real time    6.2385
    FORCOR:  cpu time    0.0871: real time    0.0875
    FORHAR:  cpu time    0.0205: real time    0.0206
    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   -9878.71910 -9878.71910 -9878.71910     0.00000    -0.00000     0.00000
  Hartree  7598.59123  7598.59123  7598.59123    -0.00000    -0.00000    -0.00000
  E(xc)   -2320.34277 -2320.34277 -2320.34277     0.00000    -0.00000    -0.00000
  Local   -5100.84898 -5100.84898 -5100.84898     0.00000    -0.00000     0.00000
  n-local  1921.77579  1925.79558  1930.89737    -0.01037    -0.00230    -0.00366
  augment  1768.93846  1768.93846  1768.93846    -0.00000     0.00000     0.00000
  Kinetic  4719.26494  4740.87033  4747.22841    -0.02870     0.00706     0.00762
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.52990    -0.52990    -0.52990     0.00000     0.00000     0.00000
  in kB      -0.95878    -0.95878    -0.95878     0.00000     0.00000     0.00000
  external pressure =       -0.96 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
 -----------------------------------------------------------------------------------------------
   -.188E-12 0.308E-13 -.623E-13   0.724E-13 0.333E-13 0.178E-13   0.574E-23 -.262E-19 0.201E-19   0.331E-12 -.108E-13 0.478E-12
   0.263E+01 0.263E+01 0.263E+01   -.285E+01 -.285E+01 -.285E+01   0.230E+00 0.230E+00 0.230E+00   -.489E-04 -.489E-04 -.489E-04
   0.144E-12 0.372E-13 0.177E-11   0.977E-14 0.120E-13 -.844E-14   0.830E-19 -.571E-19 -.157E-20   -.455E-13 0.222E-12 -.459E-12
   0.266E-12 0.806E-12 -.236E-12   0.711E-14 0.142E-13 0.107E-13   0.137E-19 0.211E-19 0.211E-19   -.159E-12 -.323E-12 0.540E-12
   -.263E+01 -.263E+01 0.263E+01   0.285E+01 0.285E+01 -.285E+01   -.230E+00 -.230E+00 0.230E+00   0.489E-04 0.489E-04 -.489E-04
   -.263E+01 0.263E+01 -.263E+01   0.285E+01 -.285E+01 0.285E+01   -.230E+00 0.230E+00 -.230E+00   0.489E-04 -.489E-04 0.489E-04
   0.263E+01 -.263E+01 -.263E+01   -.285E+01 0.285E+01 0.285E+01   0.230E+00 -.230E+00 -.230E+00   -.489E-04 0.489E-04 0.489E-04
   0.411E+02 0.198E+02 0.411E+02   -.413E+02 -.173E+02 -.413E+02   0.233E+00 -.247E+01 0.233E+00   -.288E-03 0.755E-03 -.288E-03
   -.411E+02 -.198E+02 0.411E+02   0.413E+02 0.173E+02 -.413E+02   -.233E+00 0.247E+01 0.233E+00   0.288E-03 -.755E-03 -.288E-03
   -.382E+01 0.382E+01 -.382E+01   0.399E+01 -.399E+01 0.399E+01   -.162E+00 0.162E+00 -.162E+00   0.300E-03 -.300E-03 0.300E-03
   0.382E+01 -.382E+01 -.382E+01   -.399E+01 0.399E+01 0.399E+01   0.162E+00 -.162E+00 -.162E+00   -.300E-03 0.300E-03 0.300E-03
   0.411E+02 -.411E+02 -.198E+02   -.413E+02 0.413E+02 0.173E+02   0.233E+00 -.233E+00 0.247E+01   -.288E-03 0.288E-03 -.755E-03
   -.411E+02 0.411E+02 -.198E+02   0.413E+02 -.413E+02 0.173E+02   -.233E+00 0.233E+00 0.247E+01   0.288E-03 -.288E-03 -.755E-03
   -.198E+02 -.411E+02 0.411E+02   0.173E+02 0.413E+02 -.413E+02   0.247E+01 -.233E+00 0.233E+00   -.755E-03 0.288E-03 -.288E-03
   0.198E+02 0.411E+02 0.411E+02   -.173E+02 -.413E+02 -.413E+02   -.247E+01 0.233E+00 0.233E+00   0.755E-03 -.288E-03 -.288E-03
   -.382E+01 -.382E+01 0.382E+01   0.399E+01 0.399E+01 -.399E+01   -.162E+00 -.162E+00 0.162E+00   0.300E-03 0.300E-03 -.300E-03
   -.198E+02 0.411E+02 -.411E+02   0.173E+02 -.413E+02 0.413E+02   0.247E+01 0.233E+00 -.233E+00   -.755E-03 -.288E-03 0.288E-03
   0.411E+02 0.411E+02 0.198E+02   -.413E+02 -.413E+02 -.173E+02   0.233E+00 0.233E+00 -.247E+01   -.288E-03 -.288E-03 0.755E-03
   0.411E+02 -.198E+02 -.411E+02   -.413E+02 0.173E+02 0.413E+02   0.233E+00 0.247E+01 -.233E+00   -.288E-03 -.755E-03 0.288E-03
   -.411E+02 -.411E+02 0.198E+02   0.413E+02 0.413E+02 -.173E+02   -.233E+00 -.233E+00 -.247E+01   0.288E-03 0.288E-03 0.755E-03
   -.411E+02 0.198E+02 -.411E+02   0.413E+02 -.173E+02 0.413E+02   -.233E+00 -.247E+01 -.233E+00   0.288E-03 0.755E-03 0.288E-03
   0.382E+01 0.382E+01 0.382E+01   -.399E+01 -.399E+01 -.399E+01   0.162E+00 0.162E+00 0.162E+00   -.300E-03 -.300E-03 -.300E-03
   0.198E+02 -.411E+02 -.411E+02   -.173E+02 0.413E+02 0.413E+02   -.247E+01 -.233E+00 -.233E+00   0.755E-03 0.288E-03 0.288E-03
   -.176E+03 -.188E+03 0.176E+03   0.176E+03 0.188E+03 -.176E+03   -.714E-01 0.455E+00 0.714E-01   -.257E-04 0.431E-03 0.257E-04
   0.190E+03 -.190E+03 0.198E+03   -.190E+03 0.190E+03 -.197E+03   0.115E+00 -.115E+00 -.262E+00   0.224E-04 -.224E-04 -.336E-03
   0.191E+03 -.191E+03 -.191E+03   -.191E+03 0.191E+03 0.191E+03   -.132E+00 0.132E+00 0.132E+00   -.730E-04 0.730E-04 0.730E-04
   -.198E+03 -.190E+03 -.190E+03   0.197E+03 0.190E+03 0.190E+03   0.262E+00 -.115E+00 -.115E+00   0.336E-03 -.224E-04 -.224E-04
   -.176E+03 0.176E+03 -.188E+03   0.176E+03 -.176E+03 0.188E+03   -.714E-01 0.714E-01 0.455E+00   -.257E-04 0.257E-04 0.431E-03
   0.190E+03 0.198E+03 -.190E+03   -.190E+03 -.197E+03 0.190E+03   0.115E+00 -.262E+00 -.115E+00   0.224E-04 -.336E-03 -.224E-04
   0.188E+03 0.176E+03 0.176E+03   -.188E+03 -.176E+03 -.176E+03   -.455E+00 0.714E-01 0.714E-01   -.431E-03 0.257E-04 0.257E-04
   -.222E+03 0.222E+03 0.222E+03   0.226E+03 -.226E+03 -.226E+03   -.342E+01 0.342E+01 0.342E+01   0.346E-03 -.346E-03 -.346E-03
   -.176E+03 -.176E+03 0.188E+03   0.176E+03 0.176E+03 -.188E+03   -.714E-01 -.714E-01 -.455E+00   -.257E-04 -.257E-04 -.431E-03
   -.190E+03 -.190E+03 -.198E+03   0.190E+03 0.190E+03 0.197E+03   -.115E+00 -.115E+00 0.262E+00   -.224E-04 -.224E-04 0.336E-03
   -.176E+03 0.188E+03 -.176E+03   0.176E+03 -.188E+03 0.176E+03   -.714E-01 -.455E+00 -.714E-01   -.257E-04 -.431E-03 -.257E-04
   -.190E+03 0.198E+03 0.190E+03   0.190E+03 -.197E+03 -.190E+03   -.115E+00 -.262E+00 0.115E+00   -.224E-04 -.336E-03 0.224E-04
   0.191E+03 0.191E+03 0.191E+03   -.191E+03 -.191E+03 -.191E+03   -.132E+00 -.132E+00 -.132E+00   -.730E-04 -.730E-04 -.730E-04
   0.222E+03 0.222E+03 -.222E+03   -.226E+03 -.226E+03 0.226E+03   0.342E+01 0.342E+01 -.342E+01   -.346E-03 -.346E-03 0.346E-03
   0.188E+03 -.176E+03 -.176E+03   -.188E+03 0.176E+03 0.176E+03   -.455E+00 -.714E-01 -.714E-01   -.431E-03 -.257E-04 -.257E-04
   0.198E+03 -.190E+03 0.190E+03   -.197E+03 0.190E+03 -.190E+03   -.262E+00 -.115E+00 0.115E+00   -.336E-03 -.224E-04 0.224E-04
   -.191E+03 -.191E+03 0.191E+03   0.191E+03 0.191E+03 -.191E+03   0.132E+00 0.132E+00 -.132E+00   0.730E-04 0.730E-04 -.730E-04
   -.190E+03 0.190E+03 0.198E+03   0.190E+03 -.190E+03 -.197E+03   -.115E+00 0.115E+00 -.262E+00   -.224E-04 0.224E-04 -.336E-03
   0.176E+03 0.176E+03 0.188E+03   -.176E+03 -.176E+03 -.188E+03   0.714E-01 0.714E-01 -.455E+00   0.257E-04 0.257E-04 -.431E-03
   0.222E+03 -.222E+03 0.222E+03   -.226E+03 0.226E+03 -.226E+03   0.342E+01 -.342E+01 0.342E+01   -.346E-03 0.346E-03 -.346E-03
   0.176E+03 -.188E+03 -.176E+03   -.176E+03 0.188E+03 0.176E+03   0.714E-01 0.455E+00 -.714E-01   0.257E-04 0.431E-03 -.257E-04
   0.198E+03 0.190E+03 -.190E+03   -.197E+03 -.190E+03 0.190E+03   -.262E+00 0.115E+00 -.115E+00   -.336E-03 0.224E-04 -.224E-04
   -.188E+03 0.176E+03 -.176E+03   0.188E+03 -.176E+03 0.176E+03   0.455E+00 0.714E-01 -.714E-01   0.431E-03 0.257E-04 -.257E-04
   -.190E+03 -.198E+03 -.190E+03   0.190E+03 0.197E+03 0.190E+03   -.115E+00 0.262E+00 -.115E+00   -.224E-04 0.336E-03 -.224E-04
   -.188E+03 -.176E+03 0.176E+03   0.188E+03 0.176E+03 -.176E+03   0.455E+00 -.714E-01 0.714E-01   0.431E-03 -.257E-04 0.257E-04
   0.176E+03 -.176E+03 -.188E+03   -.176E+03 0.176E+03 0.188E+03   0.714E-01 -.714E-01 0.455E+00   0.257E-04 -.257E-04 0.431E-03
   -.191E+03 0.191E+03 -.191E+03   0.191E+03 -.191E+03 0.191E+03   0.132E+00 -.132E+00 0.132E+00   0.730E-04 -.730E-04 0.730E-04
   0.176E+03 0.188E+03 0.176E+03   -.176E+03 -.188E+03 -.176E+03   0.714E-01 -.455E+00 0.714E-01   0.257E-04 -.431E-03 0.257E-04
   -.222E+03 -.222E+03 -.222E+03   0.226E+03 0.226E+03 0.226E+03   -.342E+01 -.342E+01 -.342E+01   0.346E-03 0.346E-03 0.346E-03
   -.198E+03 0.190E+03 0.190E+03   0.197E+03 -.190E+03 -.190E+03   0.262E+00 0.115E+00 0.115E+00   0.336E-03 0.224E-04 0.224E-04
   0.190E+03 0.190E+03 -.198E+03   -.190E+03 -.190E+03 0.197E+03   0.115E+00 0.115E+00 0.262E+00   0.224E-04 0.224E-04 0.336E-03
   0.190E+03 -.198E+03 0.190E+03   -.190E+03 0.197E+03 -.190E+03   0.115E+00 0.262E+00 0.115E+00   0.224E-04 0.336E-03 0.224E-04
 -----------------------------------------------------------------------------------------------
   -.120E-05 -.120E-05 -.149E-06   0.341E-12 -.398E-12 0.341E-12   -.916E-15 -.133E-14 0.178E-14   -.113E-11 0.147E-10 -.325E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.00000     -0.00000        -0.000000     -0.000000      0.000000
      2.38272      7.18408      7.18408         0.006317      0.006317      0.006317
      4.80136      0.00000      4.80136        -0.000000     -0.000000      0.000000
      4.80136      4.80136     -0.00000        -0.000000     -0.000000      0.000000
      7.22001      2.41865      7.18408        -0.006317     -0.006317      0.006317
      7.22001      7.18408      2.41865        -0.006317      0.006317     -0.006317
      2.38272      2.41865      2.41865         0.006317     -0.006317     -0.006317
      1.22215      1.21172      6.02352         0.000511      0.005543      0.000511
      8.38057      8.39100      6.02352        -0.000511     -0.005543      0.000511
      3.60308      1.19828      8.40444         0.008192     -0.008192      0.008192
      5.99964      8.40444      8.40444        -0.008192      0.008192      0.008192
      1.22215      3.57921      8.39100         0.000511     -0.000511     -0.005543
      8.38057      6.02352      8.39100        -0.000511      0.000511     -0.005543
      3.58964      3.57921      6.02352        -0.005543     -0.000511      0.000511
      6.01309      6.02352      6.02352         0.005543      0.000511      0.000511
      3.60308      8.40444      1.19828         0.008192      0.008192     -0.008192
      3.58964      6.02352      3.57921        -0.005543      0.000511     -0.000511
      1.22215      6.02352      1.21172         0.000511      0.000511      0.005543
      1.22215      8.39100      3.57921         0.000511     -0.005543     -0.000511
      8.38057      3.57921      1.21172        -0.000511     -0.000511      0.005543
      8.38057      1.21172      3.57921        -0.000511      0.005543     -0.000511
      5.99964      1.19828      1.19828        -0.008192     -0.008192     -0.008192
      6.01309      3.57921      3.57921         0.005543     -0.000511     -0.000511
      1.05969      1.09197      3.74168         0.007062     -0.009286     -0.007062
      6.12757      8.27651      6.14245         0.000669     -0.000669      0.004848
      3.72381      1.07755      1.07755         0.000504     -0.000504     -0.000504
      8.26164      8.27651      8.27651        -0.004848     -0.000669     -0.000669
      1.05969      3.74168      1.09197         0.007062     -0.007062     -0.009286
      6.12757      6.14245      8.27651         0.000669      0.004848     -0.000669
      3.70939      3.74168      3.74168         0.009286     -0.007062     -0.007062
      8.24106      6.16303      6.16303        -0.007470      0.007470      0.007470
      1.05969      5.86105      8.51075         0.007062      0.007062      0.009286
      3.47515      8.27651      3.46028        -0.000669     -0.000669     -0.004848
      1.05969      8.51075      5.86105         0.007062      0.009286      0.007062
      3.47515      6.14245      1.32621        -0.000669      0.004848      0.000669
      3.72381      8.52517      8.52517         0.000504      0.000504      0.000504
      1.36166      6.16303      3.43970         0.007470      0.007470     -0.007470
      3.70939      5.86105      5.86105         0.009286      0.007062      0.007062
      1.34108      8.27651      1.32621         0.004848     -0.000669      0.000669
      5.87891      1.07755      8.52517        -0.000504     -0.000504      0.000504
      3.47515      1.32621      6.14245        -0.000669      0.000669      0.004848
      8.54304      3.74168      8.51075        -0.007062     -0.007062      0.009286
      1.36166      3.43970      6.16303         0.007470     -0.007470      0.007470
      8.54304      1.09197      5.86105        -0.007062     -0.009286      0.007062
      1.34108      1.32621      8.27651         0.004848      0.000669     -0.000669
      5.89334      3.74168      5.86105        -0.009286     -0.007062      0.007062
      3.47515      3.46028      8.27651        -0.000669     -0.004848     -0.000669
      5.89334      5.86105      3.74168        -0.009286      0.007062     -0.007062
      8.54304      5.86105      1.09197        -0.007062      0.007062     -0.009286
      5.87891      8.52517      1.07755        -0.000504      0.000504     -0.000504
      8.54304      8.51075      3.74168        -0.007062      0.009286     -0.007062
      8.24106      3.43970      3.43970        -0.007470     -0.007470     -0.007470
      8.26164      1.32621      1.32621        -0.004848      0.000669      0.000669
      6.12757      1.32621      3.46028         0.000669      0.000669     -0.004848
      6.12757      3.46028      1.32621         0.000669     -0.004848      0.000669
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -300.27210861 eV

  energy  without entropy=     -300.27210861  energy(sigma->0) =     -300.27210861
 
 d Force = 0.7023459E-04[ 0.349E-05, 0.137E-03]  d Energy = 0.3562441E-03-0.286E-03
 d Force = 0.1624222E+01[ 0.162E+01, 0.163E+01]  d Ewald  = 0.1624222E+01-0.203E-06


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


    POTLOK:  cpu time    0.1019: real time    0.1024


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




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


    WAVPRE:  cpu time    0.0202: real time    0.0221
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.9078: real time    0.9137
     LOOP+:  cpu time   89.6418: real time   90.2368


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


    POTLOK:  cpu time    0.0916: real time    0.1012
    SETDIJ:  cpu time    0.0129: real time    0.0129
     EDDAV:  cpu time   12.0555: real time   12.1323
 BZINTS: Fermi energy:  6.979178;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523425
       DOS:  cpu time    0.0060: real time    0.0060
    CHARGE:  cpu time    0.5132: real time    0.5163
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   12.6813: real time   12.7710

 eigenvalue-minimisations  :  7680
 total energy-change (2. order) : 0.6689728E-03  (-0.3724302E-02)
 number of electron     452.9999938 magnetization       0.0003644
 augmentation part      132.0036514 magnetization       0.0002616

 Broyden mixing:
  rms(total) = 0.93285E-02    rms(broyden)= 0.92797E-02
  rms(prec ) = 0.99289E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29633.23742826
  -Hartree energ DENC   =    -22798.35812488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.40931931
  PAW double counting   =     63316.02265799   -66159.80241538
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.31143245
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27144161 eV

  energy without entropy =     -300.27144161  energy(sigma->0) =     -300.27144161


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




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


    POTLOK:  cpu time    0.0938: real time    0.0966
    SETDIJ:  cpu time    0.0131: real time    0.0131
     EDDAV:  cpu time    9.6134: real time    9.6767
 BZINTS: Fermi energy:  6.979591;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523182
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    0.5128: real time    0.5161
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time   10.2398: real time   10.3092

 eigenvalue-minimisations  :  5952
 total energy-change (2. order) :-0.8663098E-03  (-0.1111529E-02)
 number of electron     452.9999938 magnetization       0.0003510
 augmentation part      131.9958793 magnetization       0.0002526

 Broyden mixing:
  rms(total) = 0.59782E-02    rms(broyden)= 0.59750E-02
  rms(prec ) = 0.71263E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6855
  0.6855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29633.23742826
  -Hartree energ DENC   =    -22798.51169789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.41467537
  PAW double counting   =     63318.46719180   -66162.29338892
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.11764207
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27230792 eV

  energy without entropy =     -300.27230792  energy(sigma->0) =     -300.27230792


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




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


    POTLOK:  cpu time    0.0952: real time    0.0969
    SETDIJ:  cpu time    0.0127: real time    0.0128
     EDDAV:  cpu time   10.9006: real time   10.9665
 BZINTS: Fermi energy:  6.979089;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523839
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    0.5130: real time    0.5160
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   11.5287: real time   11.5994

 eigenvalue-minimisations  :  6864
 total energy-change (2. order) :-0.6207793E-03  (-0.4185608E-04)
 number of electron     452.9999938 magnetization       0.0003451
 augmentation part      132.0069768 magnetization       0.0002508

 Broyden mixing:
  rms(total) = 0.72098E-02    rms(broyden)= 0.72066E-02
  rms(prec ) = 0.10070E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4863
  0.6717  0.3010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29633.23742826
  -Hartree energ DENC   =    -22798.24818220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.40578312
  PAW double counting   =     63319.28204784   -66163.05175553
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.42937573
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27292870 eV

  energy without entropy =     -300.27292870  energy(sigma->0) =     -300.27292870


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.0952
    SETDIJ:  cpu time    0.0128: real time    0.0128
     EDDAV:  cpu time   10.5962: real time   10.6632
 BZINTS: Fermi energy:  6.978997;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523056
       DOS:  cpu time    0.0043: real time    0.0043
    CHARGE:  cpu time    0.5306: real time    0.5337
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   11.2392: real time   11.3117

 eigenvalue-minimisations  :  6624
 total energy-change (2. order) : 0.6763895E-03  (-0.1751794E-04)
 number of electron     452.9999938 magnetization       0.0003306
 augmentation part      132.0029142 magnetization       0.0002379

 Broyden mixing:
  rms(total) = 0.43672E-02    rms(broyden)= 0.43626E-02
  rms(prec ) = 0.57404E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6507
  0.8899  0.8899  0.1723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29633.23742826
  -Hartree energ DENC   =    -22798.35662790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.40856914
  PAW double counting   =     63319.72829498   -66163.51589810
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.30514423
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27225231 eV

  energy without entropy =     -300.27225231  energy(sigma->0) =     -300.27225231


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.0977
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    9.4710: real time    9.5319
 BZINTS: Fermi energy:  6.979961;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523469
       DOS:  cpu time    0.0047: real time    0.0048
    CHARGE:  cpu time    0.5218: real time    0.5250
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   10.1081: real time   10.1750

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) :-0.2906698E-03  (-0.4018629E-05)
 number of electron     452.9999938 magnetization       0.0003115
 augmentation part      131.9935306 magnetization       0.0002231

 Broyden mixing:
  rms(total) = 0.33331E-02    rms(broyden)= 0.33322E-02
  rms(prec ) = 0.41410E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7046
  1.1523  1.1523  0.3460  0.1678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29633.23742826
  -Hartree energ DENC   =    -22798.60596188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.41503767
  PAW double counting   =     63320.59228419   -66164.42274275
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.01971400
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27254298 eV

  energy without entropy =     -300.27254298  energy(sigma->0) =     -300.27254298


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0910: real time    0.0970
    SETDIJ:  cpu time    0.0130: real time    0.0130
     EDDAV:  cpu time    7.5442: real time    7.5907
 BZINTS: Fermi energy:  6.979218;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523368
       DOS:  cpu time    0.0043: real time    0.0043
    CHARGE:  cpu time    0.5345: real time    0.5377
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    8.1897: real time    8.2455

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.5030393E-04  (-0.1602654E-05)
 number of electron     452.9999938 magnetization       0.0002749
 augmentation part      132.0020311 magnetization       0.0001912

 Broyden mixing:
  rms(total) = 0.13530E-02    rms(broyden)= 0.13525E-02
  rms(prec ) = 0.14505E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9293
  2.1644  1.1114  0.8851  0.1681  0.3176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29633.23742826
  -Hartree energ DENC   =    -22798.38313685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.40807363
  PAW double counting   =     63320.85126152   -66164.64087774
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.27636703
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27249267 eV

  energy without entropy =     -300.27249267  energy(sigma->0) =     -300.27249267


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.0956
    SETDIJ:  cpu time    0.0130: real time    0.0131
     EDDAV:  cpu time    5.8473: real time    5.8832
 BZINTS: Fermi energy:  6.979259;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523372
       DOS:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    5.9569: real time    5.9969

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.1967557E-05  (-0.5319081E-06)
 number of electron     452.9999938 magnetization       0.0002749
 augmentation part      132.0020311 magnetization       0.0001912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29633.23742826
  -Hartree energ DENC   =    -22798.40101563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.40827929
  PAW double counting   =     63321.43194293   -66165.22388354
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.25636756
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.27249070 eV

  energy without entropy =     -300.27249070  energy(sigma->0) =     -300.27249070


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




 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 -74.4896       2 -74.3583       3 -74.4896       4 -74.4896       5 -74.3583
       6 -74.3583       7 -74.3583       8 -66.5695       9 -66.5695      10 -66.5767
      11 -66.5767      12 -66.5695      13 -66.5695      14 -66.5695      15 -66.5695
      16 -66.5767      17 -66.5695      18 -66.5695      19 -66.5695      20 -66.5695
      21 -66.5695      22 -66.5767      23 -66.5695      24 -85.4082      25 -85.6238
      26 -85.5301      27 -85.6238      28 -85.4082      29 -85.6238      30 -85.4082
      31 -85.0879      32 -85.4082      33 -85.6238      34 -85.4082      35 -85.6238
      36 -85.5301      37 -85.0879      38 -85.4082      39 -85.6238      40 -85.5301
      41 -85.6238      42 -85.4082      43 -85.0879      44 -85.4082      45 -85.6238
      46 -85.4082      47 -85.6238      48 -85.4082      49 -85.4082      50 -85.5301
      51 -85.4082      52 -85.0879      53 -85.6238      54 -85.6238      55 -85.6238
 
 
 
 E-fermi :   6.9793     XC(G=0): -10.6664     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6270      1.00000
      2     -51.6240      1.00000
      3     -51.6240      1.00000
      4     -51.6240      1.00000
      5     -51.6233      1.00000
      6     -51.6233      1.00000
      7     -51.6203      1.00000
      8     -51.6203      1.00000
      9     -51.6203      1.00000
     10     -51.6202      1.00000
     11     -51.6202      1.00000
     12     -51.6202      1.00000
     13     -51.6063      1.00000
     14     -51.6063      1.00000
     15     -51.6058      1.00000
     16     -51.6058      1.00000
     17     -51.6058      1.00000
     18     -51.6056      1.00000
     19     -51.6056      1.00000
     20     -51.6056      1.00000
     21     -51.6049      1.00000
     22     -51.6041      1.00000
     23     -51.6041      1.00000
     24     -51.6041      1.00000
     25     -51.5995      1.00000
     26     -51.5995      1.00000
     27     -51.5995      1.00000
     28     -51.5993      1.00000
     29     -51.5993      1.00000
     30     -51.5979      1.00000
     31     -51.5979      1.00000
     32     -51.5979      1.00000
     33     -51.5970      1.00000
     34     -51.5929      1.00000
     35     -51.5929      1.00000
     36     -51.5929      1.00000
     37     -51.5572      1.00000
     38     -51.5570      1.00000
     39     -51.5570      1.00000
     40     -51.5570      1.00000
     41     -51.5566      1.00000
     42     -51.5566      1.00000
     43     -51.5560      1.00000
     44     -51.5560      1.00000
     45     -51.5560      1.00000
     46     -51.5557      1.00000
     47     -51.5557      1.00000
     48     -51.5557      1.00000
     49      -8.7795      1.00000
     50      -7.9395      1.00000
     51      -7.9395      1.00000
     52      -7.9395      1.00000
     53      -7.8193      1.00000
     54      -7.8193      1.00000
     55      -7.8151      1.00000
     56      -7.1839      1.00000
     57      -6.9558      1.00000
     58      -6.9558      1.00000
     59      -6.8359      1.00000
     60      -6.8359      1.00000
     61      -6.8359      1.00000
     62      -6.7699      1.00000
     63      -6.7699      1.00000
     64      -6.7699      1.00000
     65      -6.7380      1.00000
     66      -6.7380      1.00000
     67      -6.7380      1.00000
     68      -6.4381      1.00000
     69      -6.4381      1.00000
     70      -6.4381      1.00000
     71      -6.3278      1.00000
     72      -6.3278      1.00000
     73      -6.3278      1.00000
     74      -6.1748      1.00000
     75      -6.1748      1.00000
     76      -6.1748      1.00000
     77      -6.0487      1.00000
     78      -5.8266      1.00000
     79      -5.8266      1.00000
     80      -5.8266      1.00000
     81      -1.5929      1.00000
     82      -0.7919      1.00000
     83      -0.2603      1.00000
     84      -0.2603      1.00000
     85      -0.2603      1.00000
     86      -0.0163      1.00000
     87      -0.0163      1.00000
     88       0.1763      1.00000
     89       0.1763      1.00000
     90       0.1763      1.00000
     91       0.3601      1.00000
     92       0.5049      1.00000
     93       0.5049      1.00000
     94       0.5457      1.00000
     95       0.5457      1.00000
     96       0.5457      1.00000
     97       0.9882      1.00000
     98       0.9882      1.00000
     99       1.0738      1.00000
    100       1.0738      1.00000
    101       1.0738      1.00000
    102       1.1476      1.00000
    103       1.1476      1.00000
    104       1.1476      1.00000
    105       1.4593      1.00000
    106       1.7699      1.00000
    107       1.7699      1.00000
    108       1.7699      1.00000
    109       1.9004      1.00000
    110       1.9004      1.00000
    111       1.9022      1.00000
    112       1.9363      1.00000
    113       1.9363      1.00000
    114       1.9363      1.00000
    115       1.9393      1.00000
    116       1.9393      1.00000
    117       1.9393      1.00000
    118       1.9836      1.00000
    119       1.9836      1.00000
    120       2.0372      1.00000
    121       2.0701      1.00000
    122       2.0701      1.00000
    123       2.0701      1.00000
    124       2.0987      1.00000
    125       2.0987      1.00000
    126       2.0987      1.00000
    127       2.2665      1.00000
    128       2.2665      1.00000
    129       2.2665      1.00000
    130       2.3522      1.00000
    131       2.3522      1.00000
    132       2.5052      1.00000
    133       2.5052      1.00000
    134       2.5052      1.00000
    135       2.5172      1.00000
    136       2.5172      1.00000
    137       2.8786      1.00000
    138       2.9319      1.00000
    139       2.9319      1.00000
    140       2.9319      1.00000
    141       2.9412      1.00000
    142       2.9412      1.00000
    143       2.9412      1.00000
    144       3.0236      1.00000
    145       3.0236      1.00000
    146       3.0236      1.00000
    147       3.0298      1.00000
    148       3.0298      1.00000
    149       3.0298      1.00000
    150       3.0588      1.00000
    151       3.0588      1.00000
    152       3.2367      1.00000
    153       3.2367      1.00000
    154       3.2367      1.00000
    155       3.5322      1.00000
    156       3.5322      1.00000
    157       3.5322      1.00000
    158       3.6541      1.00000
    159       3.9315      1.00000
    160       3.9315      1.00000
    161       3.9315      1.00000
    162       4.0810      1.00000
    163       4.0810      1.00000
    164       4.0810      1.00000
    165       4.2229      1.00000
    166       4.2229      1.00000
    167       4.2229      1.00000
    168       4.4432      1.00000
    169       4.4432      1.00000
    170       4.4432      1.00000
    171       4.7380      1.00000
    172       4.7380      1.00000
    173       4.7380      1.00000
    174       4.7822      1.00000
    175       4.7822      1.00000
    176       4.7846      1.00000
    177       5.1127      1.00000
    178       5.1127      1.00000
    179       5.1503      1.00000
    180       5.1503      1.00000
    181       5.1503      1.00000
    182       5.3352      1.00000
    183       5.3352      1.00000
    184       5.3352      1.00000
    185       5.3892      1.00000
    186       5.6012      1.00000
    187       5.6012      1.00000
    188       5.6012      1.00000
    189       5.6238      1.00000
    190       5.6238      1.00000
    191       5.6238      1.00000
    192       5.6326      1.00000
    193       5.6326      1.00000
    194       5.6326      1.00000
    195       5.6624      1.00000
    196       5.6624      1.00000
    197       5.6624      1.00000
    198       5.6696      1.00000
    199       5.6696      1.00000
    200       5.6696      1.00000
    201       5.6903      1.00000
    202       5.6960      1.00000
    203       5.6960      1.00000
    204       5.7533      1.00000
    205       5.7533      1.00000
    206       5.7533      1.00000
    207       5.7797      1.00000
    208       5.7797      1.00000
    209       5.7797      1.00000
    210       5.8696      1.00000
    211       5.8696      1.00000
    212       5.8696      1.00000
    213       6.0088      1.00000
    214       6.0088      1.00000
    215       6.0409      1.00000
    216       6.1567      1.00000
    217       6.1567      1.00000
    218       6.1567      1.00000
    219       6.2784      1.00000
    220       6.2784      1.00000
    221       6.2784      1.00000
    222       6.3801      1.00000
    223       6.3801      1.00000
    224       6.3801      1.00000
    225       6.5486      1.16485
    226       6.5486      1.22429
    227       6.5486      1.22429
    228       6.6018      1.19219
    229       6.6018      0.88560
    230       6.6018      0.87331
    231       6.7187      0.50698
    232       6.7187      0.38390
    233       6.9329      0.01681
    234       6.9329      0.01325
    235       6.9329      0.01273
    236       7.0024      0.00000
    237       7.9789      0.00000
    238       7.9789      0.00000
    239       7.9789      0.00000
    240       7.9910      0.00000
    241       7.9910      0.00000
    242       7.9910      0.00000
    243       8.0758      0.00000
    244       8.1029      0.00000
    245       8.1029      0.00000
    246       8.1029      0.00000
    247       8.1484      0.00000
    248       8.1484      0.00000
    249       8.2346      0.00000
    250       8.2346      0.00000
    251       8.2346      0.00000
    252       8.4379      0.00000
    253       8.4379      0.00000
    254       8.4681      0.00000
    255       8.4681      0.00000
    256       8.4681      0.00000
    257       8.9148      0.00000
    258       9.0919      0.00000
    259       9.0919      0.00000
    260       9.0919      0.00000
    261       9.7903      0.00000
    262      10.9180      0.00000
    263      10.9180      0.00000
    264      10.9412      0.00000
    265      10.9412      0.00000
    266      10.9412      0.00000
    267      11.2887      0.00000
    268      11.2887      0.00000
    269      11.2887      0.00000
    270      11.2952      0.00000
    271      11.2952      0.00000
    272      11.3138      0.00000
    273      11.7055      0.00000
    274      11.7055      0.00000
    275      11.7055      0.00000
    276      11.9983      0.00000
    277      11.9983      0.00000
    278      11.9983      0.00000
    279      12.3744      0.00000
    280      12.4384      0.00000
    281      12.4384      0.00000
    282      12.4384      0.00000
    283      12.4954      0.00000
    284      12.7067      0.00000
    285      12.7067      0.00000
    286      12.7067      0.00000
    287      12.7849      0.00000
    288      12.7849      0.00000
    289      12.9935      0.00000
    290      12.9935      0.00000
    291      12.9935      0.00000
    292      13.0411      0.00000
    293      13.0411      0.00000
    294      13.0411      0.00000
    295      13.0723      0.00000
    296      13.0723      0.00000
    297      13.0776      0.00000
    298      13.0776      0.00000
    299      13.0776      0.00000
    300      13.3645      0.00000
    301      13.3645      0.00000
    302      13.3645      0.00000
    303      13.3940      0.00000
    304      13.3940      0.00000
    305      13.6380      0.00000
    306      13.7275      0.00000
    307      13.7275      0.00000
    308      13.7275      0.00000
    309      13.9249      0.00000
    310      13.9249      0.00000
    311      14.7233      0.00000
    312      14.7233      0.00000
    313      14.7233      0.00000
    314      14.8320      0.00000
    315      14.8320      0.00000
    316      14.8320      0.00000
    317      14.8518      0.00000
    318      15.0048      0.00000
    319      15.0048      0.00000
    320      15.0048      0.00000
    321      15.3145      0.00000
    322      15.3337      0.00000
    323      15.3337      0.00000
    324      15.3337      0.00000
    325      15.3508      0.00000
    326      15.3508      0.00000
    327      15.3508      0.00000
    328      15.3952      0.00000
    329      15.3952      0.00000
    330      15.4266      0.00000
    331      15.5900      0.00000
    332      15.5900      0.00000
    333      15.5900      0.00000
    334      15.6065      0.00000
    335      15.6065      0.00000
    336      15.6065      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6264      1.00000
      2     -51.6256      1.00000
      3     -51.6240      1.00000
      4     -51.6240      1.00000
      5     -51.6233      1.00000
      6     -51.6219      1.00000
      7     -51.6206      1.00000
      8     -51.6204      1.00000
      9     -51.6204      1.00000
     10     -51.6203      1.00000
     11     -51.6201      1.00000
     12     -51.6201      1.00000
     13     -51.6063      1.00000
     14     -51.6062      1.00000
     15     -51.6059      1.00000
     16     -51.6059      1.00000
     17     -51.6058      1.00000
     18     -51.6058      1.00000
     19     -51.6055      1.00000
     20     -51.6055      1.00000
     21     -51.6046      1.00000
     22     -51.6043      1.00000
     23     -51.6042      1.00000
     24     -51.6042      1.00000
     25     -51.5995      1.00000
     26     -51.5995      1.00000
     27     -51.5995      1.00000
     28     -51.5993      1.00000
     29     -51.5993      1.00000
     30     -51.5979      1.00000
     31     -51.5979      1.00000
     32     -51.5979      1.00000
     33     -51.5970      1.00000
     34     -51.5929      1.00000
     35     -51.5929      1.00000
     36     -51.5929      1.00000
     37     -51.5573      1.00000
     38     -51.5570      1.00000
     39     -51.5570      1.00000
     40     -51.5569      1.00000
     41     -51.5567      1.00000
     42     -51.5566      1.00000
     43     -51.5560      1.00000
     44     -51.5560      1.00000
     45     -51.5560      1.00000
     46     -51.5557      1.00000
     47     -51.5557      1.00000
     48     -51.5557      1.00000
     49      -8.5731      1.00000
     50      -8.4806      1.00000
     51      -7.9128      1.00000
     52      -7.9128      1.00000
     53      -7.7954      1.00000
     54      -7.7710      1.00000
     55      -7.3261      1.00000
     56      -7.2990      1.00000
     57      -7.1970      1.00000
     58      -7.0685      1.00000
     59      -7.0685      1.00000
     60      -6.9905      1.00000
     61      -6.7241      1.00000
     62      -6.7241      1.00000
     63      -6.7156      1.00000
     64      -6.6610      1.00000
     65      -6.5864      1.00000
     66      -6.5864      1.00000
     67      -6.5800      1.00000
     68      -6.4758      1.00000
     69      -6.4544      1.00000
     70      -6.3456      1.00000
     71      -6.3456      1.00000
     72      -6.3165      1.00000
     73      -6.3165      1.00000
     74      -6.2691      1.00000
     75      -6.2475      1.00000
     76      -6.2475      1.00000
     77      -5.9390      1.00000
     78      -5.9092      1.00000
     79      -5.8463      1.00000
     80      -5.8463      1.00000
     81      -1.0945      1.00000
     82      -0.9539      1.00000
     83      -0.5484      1.00000
     84      -0.4135      1.00000
     85      -0.0138      1.00000
     86       0.1323      1.00000
     87       0.1323      1.00000
     88       0.1578      1.00000
     89       0.1846      1.00000
     90       0.1846      1.00000
     91       0.2638      1.00000
     92       0.2638      1.00000
     93       0.3243      1.00000
     94       0.3832      1.00000
     95       0.4192      1.00000
     96       0.5528      1.00000
     97       0.5528      1.00000
     98       0.9488      1.00000
     99       1.0997      1.00000
    100       1.1585      1.00000
    101       1.2616      1.00000
    102       1.2775      1.00000
    103       1.3586      1.00000
    104       1.3586      1.00000
    105       1.3663      1.00000
    106       1.4925      1.00000
    107       1.4993      1.00000
    108       1.4993      1.00000
    109       1.5231      1.00000
    110       1.5579      1.00000
    111       1.7927      1.00000
    112       1.7927      1.00000
    113       1.7943      1.00000
    114       1.8003      1.00000
    115       1.8330      1.00000
    116       1.8792      1.00000
    117       1.8991      1.00000
    118       1.8991      1.00000
    119       1.9046      1.00000
    120       2.1240      1.00000
    121       2.3092      1.00000
    122       2.3213      1.00000
    123       2.3347      1.00000
    124       2.3347      1.00000
    125       2.3628      1.00000
    126       2.3727      1.00000
    127       2.4284      1.00000
    128       2.4284      1.00000
    129       2.5894      1.00000
    130       2.5972      1.00000
    131       2.5972      1.00000
    132       2.6119      1.00000
    133       2.6263      1.00000
    134       2.6263      1.00000
    135       2.6546      1.00000
    136       2.6669      1.00000
    137       2.6669      1.00000
    138       2.6832      1.00000
    139       2.8120      1.00000
    140       2.8460      1.00000
    141       2.9441      1.00000
    142       2.9659      1.00000
    143       2.9827      1.00000
    144       2.9827      1.00000
    145       3.0726      1.00000
    146       3.0726      1.00000
    147       3.1170      1.00000
    148       3.1170      1.00000
    149       3.1439      1.00000
    150       3.1867      1.00000
    151       3.2517      1.00000
    152       3.2517      1.00000
    153       3.4385      1.00000
    154       3.4385      1.00000
    155       3.4484      1.00000
    156       3.4573      1.00000
    157       3.5737      1.00000
    158       3.7420      1.00000
    159       3.8825      1.00000
    160       3.8945      1.00000
    161       3.8945      1.00000
    162       4.0094      1.00000
    163       4.0094      1.00000
    164       4.0366      1.00000
    165       4.1405      1.00000
    166       4.1524      1.00000
    167       4.1573      1.00000
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    169       4.2797      1.00000
    170       4.2797      1.00000
    171       4.2827      1.00000
    172       4.3573      1.00000
    173       4.7711      1.00000
    174       4.7711      1.00000
    175       4.9154      1.00000
    176       4.9154      1.00000
    177       5.0848      1.00000
    178       5.1175      1.00000
    179       5.2766      1.00000
    180       5.3379      1.00000
    181       5.3435      1.00000
    182       5.3585      1.00000
    183       5.3735      1.00000
    184       5.4122      1.00000
    185       5.4391      1.00000
    186       5.4476      1.00000
    187       5.4476      1.00000
    188       5.5252      1.00000
    189       5.5305      1.00000
    190       5.5305      1.00000
    191       5.5961      1.00000
    192       5.5961      1.00000
    193       5.6058      1.00000
    194       5.6074      1.00000
    195       5.6324      1.00000
    196       5.6324      1.00000
    197       5.6563      1.00000
    198       5.6563      1.00000
    199       5.6567      1.00000
    200       5.6790      1.00000
    201       5.6807      1.00000
    202       5.6807      1.00000
    203       5.6835      1.00000
    204       5.7020      1.00000
    205       5.7364      1.00000
    206       5.7479      1.00000
    207       5.7479      1.00000
    208       5.7678      1.00000
    209       5.8007      1.00000
    210       5.8007      1.00000
    211       5.8632      1.00000
    212       5.9310      1.00000
    213       5.9787      1.00000
    214       5.9787      1.00000
    215       5.9863      1.00000
    216       6.1051      1.00000
    217       6.1286      1.00000
    218       6.1286      1.00000
    219       6.1720      1.00000
    220       6.1720      1.00000
    221       6.2565      1.00000
    222       6.2723      1.00000
    223       6.3786      1.00000
    224       6.3786      1.00000
    225       6.7238      1.05655
    226       6.7989      0.90636
    227       6.7989      0.90636
    228       6.9127      0.51700
    229       7.1530      0.04458
    230       7.1604      0.04073
    231       7.1604      0.02387
    232       7.2451      0.00555
    233       7.2684     -0.00047
    234       7.3258     -0.00069
    235       7.3337     -0.00070
    236       7.3337      0.00000
    237       7.4834      0.00000
    238       7.5314      0.00000
    239       7.5314      0.00000
    240       7.5803      0.00000
    241       7.6491      0.00000
    242       7.6491      0.00000
    243       7.6705      0.00000
    244       7.7456      0.00000
    245       7.9332      0.00000
    246       7.9332      0.00000
    247       7.9502      0.00000
    248       8.0326      0.00000
    249       8.0570      0.00000
    250       8.0570      0.00000
    251       8.1523      0.00000
    252       8.1991      0.00000
    253       8.2618      0.00000
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    255       8.3371      0.00000
    256       8.4369      0.00000
    257       9.5241      0.00000
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    259      10.0087      0.00000
    260      10.0875      0.00000
    261      10.1563      0.00000
    262      10.1563      0.00000
    263      10.4025      0.00000
    264      10.4025      0.00000
    265      10.4497      0.00000
    266      10.6572      0.00000
    267      11.1724      0.00000
    268      11.2623      0.00000
    269      11.2623      0.00000
    270      11.3050      0.00000
    271      11.5135      0.00000
    272      11.6031      0.00000
    273      11.6196      0.00000
    274      11.6196      0.00000
    275      11.8348      0.00000
    276      11.8634      0.00000
    277      11.9298      0.00000
    278      12.1275      0.00000
    279      12.1275      0.00000
    280      12.4702      0.00000
    281      12.4702      0.00000
    282      12.6880      0.00000
    283      12.7099      0.00000
    284      12.7099      0.00000
    285      12.7984      0.00000
    286      12.8100      0.00000
    287      12.8344      0.00000
    288      12.8344      0.00000
    289      12.9218      0.00000
    290      12.9218      0.00000
    291      12.9754      0.00000
    292      13.0284      0.00000
    293      13.1099      0.00000
    294      13.1099      0.00000
    295      13.1654      0.00000
    296      13.2072      0.00000
    297      13.2072      0.00000
    298      13.2809      0.00000
    299      13.2912      0.00000
    300      13.3076      0.00000
    301      13.3508      0.00000
    302      13.4578      0.00000
    303      13.6093      0.00000
    304      13.6197      0.00000
    305      13.6288      0.00000
    306      13.7818      0.00000
    307      13.7818      0.00000
    308      13.8906      0.00000
    309      13.9079      0.00000
    310      13.9191      0.00000
    311      13.9777      0.00000
    312      14.0623      0.00000
    313      14.2277      0.00000
    314      14.2277      0.00000
    315      14.2924      0.00000
    316      14.3026      0.00000
    317      14.4086      0.00000
    318      14.4844      0.00000
    319      14.4844      0.00000
    320      14.6947      0.00000
    321      14.6947      0.00000
    322      14.9410      0.00000
    323      14.9453      0.00000
    324      15.0091      0.00000
    325      15.0091      0.00000
    326      15.1683      0.00000
    327      15.1683      0.00000
    328      15.2028      0.00000
    329      15.2933      0.00000
    330      15.2957      0.00000
    331      15.3384      0.00000
    332      15.3384      0.00000
    333      15.4268      0.00000
    334      15.4836      0.00000
    335      15.5031      0.00000
    336      15.5113      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6256      1.00000
      2     -51.6256      1.00000
      3     -51.6255      1.00000
      4     -51.6240      1.00000
      5     -51.6218      1.00000
      6     -51.6218      1.00000
      7     -51.6214      1.00000
      8     -51.6205      1.00000
      9     -51.6204      1.00000
     10     -51.6204      1.00000
     11     -51.6200      1.00000
     12     -51.6200      1.00000
     13     -51.6062      1.00000
     14     -51.6062      1.00000
     15     -51.6060      1.00000
     16     -51.6060      1.00000
     17     -51.6059      1.00000
     18     -51.6059      1.00000
     19     -51.6054      1.00000
     20     -51.6052      1.00000
     21     -51.6046      1.00000
     22     -51.6046      1.00000
     23     -51.6042      1.00000
     24     -51.6040      1.00000
     25     -51.5995      1.00000
     26     -51.5995      1.00000
     27     -51.5995      1.00000
     28     -51.5993      1.00000
     29     -51.5993      1.00000
     30     -51.5979      1.00000
     31     -51.5979      1.00000
     32     -51.5979      1.00000
     33     -51.5970      1.00000
     34     -51.5929      1.00000
     35     -51.5929      1.00000
     36     -51.5929      1.00000
     37     -51.5573      1.00000
     38     -51.5571      1.00000
     39     -51.5569      1.00000
     40     -51.5569      1.00000
     41     -51.5568      1.00000
     42     -51.5566      1.00000
     43     -51.5560      1.00000
     44     -51.5560      1.00000
     45     -51.5560      1.00000
     46     -51.5557      1.00000
     47     -51.5557      1.00000
     48     -51.5557      1.00000
     49      -8.3843      1.00000
     50      -8.3129      1.00000
     51      -8.3129      1.00000
     52      -8.2377      1.00000
     53      -7.5248      1.00000
     54      -7.5248      1.00000
     55      -7.5124      1.00000
     56      -7.4749      1.00000
     57      -7.0992      1.00000
     58      -7.0992      1.00000
     59      -7.0856      1.00000
     60      -6.8801      1.00000
     61      -6.6249      1.00000
     62      -6.6249      1.00000
     63      -6.6238      1.00000
     64      -6.6208      1.00000
     65      -6.6102      1.00000
     66      -6.6003      1.00000
     67      -6.5410      1.00000
     68      -6.5410      1.00000
     69      -6.4296      1.00000
     70      -6.4296      1.00000
     71      -6.3673      1.00000
     72      -6.3532      1.00000
     73      -6.3293      1.00000
     74      -6.3111      1.00000
     75      -6.2448      1.00000
     76      -6.2448      1.00000
     77      -5.9290      1.00000
     78      -5.9056      1.00000
     79      -5.9056      1.00000
     80      -5.8407      1.00000
     81      -0.7445      1.00000
     82      -0.7445      1.00000
     83      -0.7305      1.00000
     84      -0.5384      1.00000
     85      -0.2949      1.00000
     86      -0.2827      1.00000
     87      -0.2827      1.00000
     88       0.2815      1.00000
     89       0.3183      1.00000
     90       0.3204      1.00000
     91       0.3204      1.00000
     92       0.4138      1.00000
     93       0.6242      1.00000
     94       0.6745      1.00000
     95       0.7262      1.00000
     96       0.7262      1.00000
     97       0.8484      1.00000
     98       0.9410      1.00000
     99       0.9410      1.00000
    100       0.9594      1.00000
    101       1.1352      1.00000
    102       1.1491      1.00000
    103       1.1491      1.00000
    104       1.1580      1.00000
    105       1.1986      1.00000
    106       1.1986      1.00000
    107       1.3047      1.00000
    108       1.3206      1.00000
    109       1.3206      1.00000
    110       1.3234      1.00000
    111       1.4413      1.00000
    112       1.6028      1.00000
    113       1.9563      1.00000
    114       1.9563      1.00000
    115       1.9644      1.00000
    116       1.9856      1.00000
    117       2.0098      1.00000
    118       2.0228      1.00000
    119       2.0228      1.00000
    120       2.1543      1.00000
    121       2.2971      1.00000
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    123       2.3108      1.00000
    124       2.4794      1.00000
    125       2.5156      1.00000
    126       2.5472      1.00000
    127       2.5789      1.00000
    128       2.5789      1.00000
    129       2.6118      1.00000
    130       2.6901      1.00000
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    132       2.6986      1.00000
    133       2.7246      1.00000
    134       2.7246      1.00000
    135       2.7277      1.00000
    136       2.7324      1.00000
    137       2.7417      1.00000
    138       2.7524      1.00000
    139       2.7813      1.00000
    140       2.7867      1.00000
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    142       2.8660      1.00000
    143       2.9046      1.00000
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    145       2.9545      1.00000
    146       2.9545      1.00000
    147       3.0383      1.00000
    148       3.0598      1.00000
    149       3.1045      1.00000
    150       3.1200      1.00000
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    162       4.0389      1.00000
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    164       4.0872      1.00000
    165       4.1481      1.00000
    166       4.1797      1.00000
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    170       4.3168      1.00000
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    173       4.8740      1.00000
    174       4.8969      1.00000
    175       4.9030      1.00000
    176       4.9030      1.00000
    177       5.2022      1.00000
    178       5.2228      1.00000
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    180       5.2456      1.00000
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    182       5.3210      1.00000
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    184       5.4108      1.00000
    185       5.4147      1.00000
    186       5.4761      1.00000
    187       5.4770      1.00000
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    189       5.5759      1.00000
    190       5.5868      1.00000
    191       5.5868      1.00000
    192       5.5940      1.00000
    193       5.5978      1.00000
    194       5.6174      1.00000
    195       5.6174      1.00000
    196       5.6338      1.00000
    197       5.6620      1.00000
    198       5.6620      1.00000
    199       5.6639      1.00000
    200       5.6639      1.00000
    201       5.6777      1.00000
    202       5.6865      1.00000
    203       5.6865      1.00000
    204       5.6984      1.00000
    205       5.7014      1.00000
    206       5.7142      1.00000
    207       5.7212      1.00000
    208       5.7212      1.00000
    209       5.7607      1.00000
    210       5.8800      1.00000
    211       5.9146      1.00000
    212       5.9198      1.00000
    213       5.9198      1.00000
    214       5.9433      1.00000
    215       5.9433      1.00000
    216       5.9702      1.00000
    217       6.0151      1.00000
    218       6.0151      1.00000
    219       6.0288      1.00000
    220       6.0538      1.00000
    221       6.2137      1.00000
    222       6.2137      1.00000
    223       6.2473      1.00000
    224       6.4048      1.00000
    225       7.1216      0.31109
    226       7.1724      0.12063
    227       7.1724      0.12063
    228       7.2124     -0.02834
    229       7.2236      0.00486
    230       7.2236      0.00555
    231       7.3694     -0.02819
    232       7.3995     -0.01750
    233       7.4409     -0.00236
    234       7.4713     -0.00172
    235       7.4713     -0.00158
    236       7.5026      0.00000
    237       7.5925      0.00000
    238       7.5956      0.00000
    239       7.5956      0.00000
    240       7.5968      0.00000
    241       7.6863      0.00000
    242       7.6875      0.00000
    243       7.7061      0.00000
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    245       7.7247      0.00000
    246       7.7340      0.00000
    247       7.7340      0.00000
    248       7.7470      0.00000
    249       7.8154      0.00000
    250       7.8895      0.00000
    251       7.8895      0.00000
    252       8.0304      0.00000
    253       8.0606      0.00000
    254       8.0736      0.00000
    255       8.2782      0.00000
    256       8.2782      0.00000
    257      10.0246      0.00000
    258      10.0246      0.00000
    259      10.1156      0.00000
    260      10.1364      0.00000
    261      10.2775      0.00000
    262      10.2775      0.00000
    263      10.4378      0.00000
    264      10.4739      0.00000
    265      10.6019      0.00000
    266      10.6888      0.00000
    267      10.7333      0.00000
    268      10.7333      0.00000
    269      10.9049      0.00000
    270      10.9903      0.00000
    271      11.1164      0.00000
    272      11.1164      0.00000
    273      11.2730      0.00000
    274      11.2730      0.00000
    275      11.5040      0.00000
    276      11.8519      0.00000
    277      11.9145      0.00000
    278      12.1204      0.00000
    279      12.1204      0.00000
    280      12.3117      0.00000
    281      12.3117      0.00000
    282      12.3457      0.00000
    283      12.5542      0.00000
    284      12.6377      0.00000
    285      12.8112      0.00000
    286      12.8496      0.00000
    287      12.8496      0.00000
    288      12.8807      0.00000
    289      12.8807      0.00000
    290      12.8981      0.00000
    291      12.9520      0.00000
    292      13.0410      0.00000
    293      13.1491      0.00000
    294      13.1921      0.00000
    295      13.2912      0.00000
    296      13.3398      0.00000
    297      13.3398      0.00000
    298      13.3915      0.00000
    299      13.3915      0.00000
    300      13.3953      0.00000
    301      13.4577      0.00000
    302      13.4577      0.00000
    303      13.4737      0.00000
    304      13.5627      0.00000
    305      13.6855      0.00000
    306      13.6855      0.00000
    307      13.8010      0.00000
    308      13.8037      0.00000
    309      13.8160      0.00000
    310      13.8160      0.00000
    311      13.9446      0.00000
    312      14.0855      0.00000
    313      14.3438      0.00000
    314      14.3438      0.00000
    315      14.3678      0.00000
    316      14.5827      0.00000
    317      14.5827      0.00000
    318      14.7012      0.00000
    319      14.9137      0.00000
    320      14.9391      0.00000
    321      15.0244      0.00000
    322      15.0244      0.00000
    323      15.1271      0.00000
    324      15.1432      0.00000
    325      15.1432      0.00000
    326      15.1994      0.00000
    327      15.2839      0.00000
    328      15.2839      0.00000
    329      15.3759      0.00000
    330      15.4215      0.00000
    331      15.5274      0.00000
    332      15.5362      0.00000
    333      15.5894      0.00000
    334      15.5894      0.00000
    335      15.6835      0.00000
    336      15.7952      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6257      1.00000
      2     -51.6257      1.00000
      3     -51.6257      1.00000
      4     -51.6237      1.00000
      5     -51.6217      1.00000
      6     -51.6217      1.00000
      7     -51.6217      1.00000
      8     -51.6205      1.00000
      9     -51.6205      1.00000
     10     -51.6205      1.00000
     11     -51.6200      1.00000
     12     -51.6200      1.00000
     13     -51.6061      1.00000
     14     -51.6061      1.00000
     15     -51.6061      1.00000
     16     -51.6060      1.00000
     17     -51.6060      1.00000
     18     -51.6060      1.00000
     19     -51.6052      1.00000
     20     -51.6052      1.00000
     21     -51.6046      1.00000
     22     -51.6046      1.00000
     23     -51.6046      1.00000
     24     -51.6038      1.00000
     25     -51.5995      1.00000
     26     -51.5995      1.00000
     27     -51.5995      1.00000
     28     -51.5993      1.00000
     29     -51.5993      1.00000
     30     -51.5979      1.00000
     31     -51.5979      1.00000
     32     -51.5979      1.00000
     33     -51.5970      1.00000
     34     -51.5929      1.00000
     35     -51.5929      1.00000
     36     -51.5929      1.00000
     37     -51.5574      1.00000
     38     -51.5569      1.00000
     39     -51.5569      1.00000
     40     -51.5569      1.00000
     41     -51.5568      1.00000
     42     -51.5568      1.00000
     43     -51.5560      1.00000
     44     -51.5560      1.00000
     45     -51.5560      1.00000
     46     -51.5557      1.00000
     47     -51.5557      1.00000
     48     -51.5557      1.00000
     49      -8.2937      1.00000
     50      -8.2381      1.00000
     51      -8.2381      1.00000
     52      -8.2381      1.00000
     53      -7.7742      1.00000
     54      -7.7742      1.00000
     55      -7.7742      1.00000
     56      -7.5506      1.00000
     57      -6.8192      1.00000
     58      -6.8192      1.00000
     59      -6.8192      1.00000
     60      -6.7410      1.00000
     61      -6.6196      1.00000
     62      -6.6196      1.00000
     63      -6.6032      1.00000
     64      -6.6032      1.00000
     65      -6.6032      1.00000
     66      -6.5528      1.00000
     67      -6.5528      1.00000
     68      -6.5528      1.00000
     69      -6.4319      1.00000
     70      -6.4319      1.00000
     71      -6.4319      1.00000
     72      -6.3828      1.00000
     73      -6.3828      1.00000
     74      -6.3402      1.00000
     75      -6.3402      1.00000
     76      -6.3402      1.00000
     77      -5.9236      1.00000
     78      -5.9236      1.00000
     79      -5.9236      1.00000
     80      -5.8870      1.00000
     81      -0.6520      1.00000
     82      -0.6520      1.00000
     83      -0.6520      1.00000
     84      -0.5514      1.00000
     85      -0.3879      1.00000
     86      -0.3879      1.00000
     87      -0.3879      1.00000
     88       0.3913      1.00000
     89       0.4706      1.00000
     90       0.4706      1.00000
     91       0.4706      1.00000
     92       0.4751      1.00000
     93       0.4751      1.00000
     94       0.4751      1.00000
     95       0.5544      1.00000
     96       0.5544      1.00000
     97       0.9243      1.00000
     98       0.9243      1.00000
     99       0.9835      1.00000
    100       0.9835      1.00000
    101       0.9835      1.00000
    102       1.0595      1.00000
    103       1.0595      1.00000
    104       1.0595      1.00000
    105       1.2136      1.00000
    106       1.2136      1.00000
    107       1.2136      1.00000
    108       1.3547      1.00000
    109       1.7240      1.00000
    110       1.7240      1.00000
    111       1.7240      1.00000
    112       1.8433      1.00000
    113       1.9038      1.00000
    114       1.9038      1.00000
    115       1.9038      1.00000
    116       1.9735      1.00000
    117       1.9735      1.00000
    118       1.9964      1.00000
    119       1.9964      1.00000
    120       1.9964      1.00000
    121       2.3345      1.00000
    122       2.3345      1.00000
    123       2.3345      1.00000
    124       2.4496      1.00000
    125       2.4496      1.00000
    126       2.4496      1.00000
    127       2.5467      1.00000
    128       2.5467      1.00000
    129       2.5677      1.00000
    130       2.5755      1.00000
    131       2.5755      1.00000
    132       2.5755      1.00000
    133       2.5987      1.00000
    134       2.5987      1.00000
    135       2.5987      1.00000
    136       2.6318      1.00000
    137       2.6318      1.00000
    138       2.6318      1.00000
    139       2.6320      1.00000
    140       2.6320      1.00000
    141       2.8002      1.00000
    142       2.8887      1.00000
    143       2.8887      1.00000
    144       2.8887      1.00000
    145       2.9638      1.00000
    146       2.9638      1.00000
    147       2.9638      1.00000
    148       3.0490      1.00000
    149       3.0490      1.00000
    150       3.0609      1.00000
    151       3.0609      1.00000
    152       3.0609      1.00000
    153       3.4265      1.00000
    154       3.4265      1.00000
    155       3.4265      1.00000
    156       3.5659      1.00000
    157       3.7795      1.00000
    158       3.7795      1.00000
    159       3.7984      1.00000
    160       3.7984      1.00000
    161       3.7984      1.00000
    162       4.0725      1.00000
    163       4.0725      1.00000
    164       4.0725      1.00000
    165       4.4880      1.00000
    166       4.5927      1.00000
    167       4.5927      1.00000
    168       4.5927      1.00000
    169       4.8434      1.00000
    170       4.8434      1.00000
    171       4.8434      1.00000
    172       4.9372      1.00000
    173       4.9372      1.00000
    174       4.9715      1.00000
    175       4.9715      1.00000
    176       4.9715      1.00000
    177       5.1594      1.00000
    178       5.1594      1.00000
    179       5.2115      1.00000
    180       5.2115      1.00000
    181       5.2115      1.00000
    182       5.2131      1.00000
    183       5.2131      1.00000
    184       5.2131      1.00000
    185       5.3414      1.00000
    186       5.3414      1.00000
    187       5.3414      1.00000
    188       5.3488      1.00000
    189       5.5415      1.00000
    190       5.5415      1.00000
    191       5.5415      1.00000
    192       5.5764      1.00000
    193       5.5764      1.00000
    194       5.5764      1.00000
    195       5.6108      1.00000
    196       5.6300      1.00000
    197       5.6300      1.00000
    198       5.6424      1.00000
    199       5.6424      1.00000
    200       5.6424      1.00000
    201       5.6553      1.00000
    202       5.6553      1.00000
    203       5.6553      1.00000
    204       5.6555      1.00000
    205       5.7690      1.00000
    206       5.7690      1.00000
    207       5.7698      1.00000
    208       5.7698      1.00000
    209       5.7698      1.00000
    210       5.9129      1.00000
    211       5.9129      1.00000
    212       5.9129      1.00000
    213       5.9218      1.00000
    214       5.9218      1.00000
    215       5.9218      1.00000
    216       5.9560      1.00000
    217       5.9560      1.00000
    218       5.9560      1.00000
    219       6.0529      1.00000
    220       6.0529      1.00000
    221       6.0529      1.00000
    222       6.0592      1.00000
    223       6.0592      1.00000
    224       6.1042      1.00000
    225       7.0889      0.29601
    226       7.0889      0.22844
    227       7.0889      0.22844
    228       7.3198     -0.07923
    229       7.3198     -0.02775
    230       7.3198     -0.02675
    231       7.3812     -0.02960
    232       7.4585     -0.02712
    233       7.4585     -0.00259
    234       7.4585     -0.00184
    235       7.4846     -0.00191
    236       7.4846      0.00000
    237       7.5609      0.00000
    238       7.5609      0.00000
    239       7.5618      0.00000
    240       7.5618      0.00000
    241       7.5618      0.00000
    242       7.7687      0.00000
    243       7.7687      0.00000
    244       7.7687      0.00000
    245       7.8504      0.00000
    246       7.9481      0.00000
    247       7.9481      0.00000
    248       7.9481      0.00000
    249       8.1152      0.00000
    250       8.1152      0.00000
    251       8.1386      0.00000
    252       8.1386      0.00000
    253       8.1386      0.00000
    254       8.3707      0.00000
    255       8.3707      0.00000
    256       8.3707      0.00000
    257       9.5082      0.00000
    258       9.5082      0.00000
    259       9.5082      0.00000
    260       9.6596      0.00000
    261      10.2344      0.00000
    262      10.2344      0.00000
    263      10.2344      0.00000
    264      10.2827      0.00000
    265      10.2827      0.00000
    266      10.2827      0.00000
    267      10.3347      0.00000
    268      10.3347      0.00000
    269      10.9208      0.00000
    270      10.9208      0.00000
    271      10.9208      0.00000
    272      11.0645      0.00000
    273      11.5759      0.00000
    274      11.5759      0.00000
    275      11.5759      0.00000
    276      11.7295      0.00000
    277      11.7295      0.00000
    278      11.7295      0.00000
    279      11.9027      0.00000
    280      11.9027      0.00000
    281      11.9064      0.00000
    282      11.9839      0.00000
    283      11.9839      0.00000
    284      11.9839      0.00000
    285      12.3659      0.00000
    286      12.3659      0.00000
    287      12.3659      0.00000
    288      12.4307      0.00000
    289      12.8330      0.00000
    290      12.8330      0.00000
    291      12.8330      0.00000
    292      13.4590      0.00000
    293      13.5130      0.00000
    294      13.5130      0.00000
    295      13.5130      0.00000
    296      13.5629      0.00000
    297      13.5629      0.00000
    298      13.5629      0.00000
    299      13.6270      0.00000
    300      13.6270      0.00000
    301      13.6270      0.00000
    302      13.9217      0.00000
    303      13.9217      0.00000
    304      14.0172      0.00000
    305      14.0172      0.00000
    306      14.0622      0.00000
    307      14.0622      0.00000
    308      14.0622      0.00000
    309      14.6430      0.00000
    310      14.6430      0.00000
    311      14.6430      0.00000
    312      14.7451      0.00000
    313      14.7451      0.00000
    314      14.7451      0.00000
    315      14.7756      0.00000
    316      14.7756      0.00000
    317      14.7756      0.00000
    318      14.8444      0.00000
    319      14.9756      0.00000
    320      14.9916      0.00000
    321      14.9916      0.00000
    322      15.0924      0.00000
    323      15.0924      0.00000
    324      15.0924      0.00000
    325      15.4215      0.00000
    326      15.4215      0.00000
    327      15.4215      0.00000
    328      15.6387      0.00000
    329      15.6387      0.00000
    330      15.6546      0.00000
    331      15.6546      0.00000
    332      15.6546      0.00000
    333      15.6703      0.00000
    334      15.8981      0.00000
    335      15.8981      0.00000
    336      15.8981      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6270      1.00000
      2     -51.6240      1.00000
      3     -51.6240      1.00000
      4     -51.6240      1.00000
      5     -51.6233      1.00000
      6     -51.6233      1.00000
      7     -51.6203      1.00000
      8     -51.6203      1.00000
      9     -51.6203      1.00000
     10     -51.6202      1.00000
     11     -51.6202      1.00000
     12     -51.6202      1.00000
     13     -51.6063      1.00000
     14     -51.6063      1.00000
     15     -51.6058      1.00000
     16     -51.6058      1.00000
     17     -51.6058      1.00000
     18     -51.6056      1.00000
     19     -51.6056      1.00000
     20     -51.6056      1.00000
     21     -51.6049      1.00000
     22     -51.6041      1.00000
     23     -51.6041      1.00000
     24     -51.6041      1.00000
     25     -51.5994      1.00000
     26     -51.5994      1.00000
     27     -51.5994      1.00000
     28     -51.5993      1.00000
     29     -51.5993      1.00000
     30     -51.5979      1.00000
     31     -51.5979      1.00000
     32     -51.5979      1.00000
     33     -51.5970      1.00000
     34     -51.5928      1.00000
     35     -51.5928      1.00000
     36     -51.5928      1.00000
     37     -51.5572      1.00000
     38     -51.5570      1.00000
     39     -51.5570      1.00000
     40     -51.5570      1.00000
     41     -51.5566      1.00000
     42     -51.5566      1.00000
     43     -51.5560      1.00000
     44     -51.5560      1.00000
     45     -51.5560      1.00000
     46     -51.5557      1.00000
     47     -51.5557      1.00000
     48     -51.5557      1.00000
     49      -8.7795      1.00000
     50      -7.9395      1.00000
     51      -7.9395      1.00000
     52      -7.9395      1.00000
     53      -7.8193      1.00000
     54      -7.8193      1.00000
     55      -7.8151      1.00000
     56      -7.1839      1.00000
     57      -6.9558      1.00000
     58      -6.9558      1.00000
     59      -6.8359      1.00000
     60      -6.8359      1.00000
     61      -6.8359      1.00000
     62      -6.7699      1.00000
     63      -6.7699      1.00000
     64      -6.7699      1.00000
     65      -6.7380      1.00000
     66      -6.7380      1.00000
     67      -6.7380      1.00000
     68      -6.4381      1.00000
     69      -6.4381      1.00000
     70      -6.4381      1.00000
     71      -6.3278      1.00000
     72      -6.3278      1.00000
     73      -6.3278      1.00000
     74      -6.1748      1.00000
     75      -6.1748      1.00000
     76      -6.1748      1.00000
     77      -6.0487      1.00000
     78      -5.8266      1.00000
     79      -5.8266      1.00000
     80      -5.8266      1.00000
     81      -1.5929      1.00000
     82      -0.7919      1.00000
     83      -0.2603      1.00000
     84      -0.2603      1.00000
     85      -0.2603      1.00000
     86      -0.0163      1.00000
     87      -0.0163      1.00000
     88       0.1763      1.00000
     89       0.1763      1.00000
     90       0.1763      1.00000
     91       0.3601      1.00000
     92       0.5049      1.00000
     93       0.5049      1.00000
     94       0.5457      1.00000
     95       0.5457      1.00000
     96       0.5457      1.00000
     97       0.9882      1.00000
     98       0.9882      1.00000
     99       1.0738      1.00000
    100       1.0738      1.00000
    101       1.0738      1.00000
    102       1.1476      1.00000
    103       1.1476      1.00000
    104       1.1476      1.00000
    105       1.4593      1.00000
    106       1.7699      1.00000
    107       1.7699      1.00000
    108       1.7699      1.00000
    109       1.9004      1.00000
    110       1.9004      1.00000
    111       1.9022      1.00000
    112       1.9363      1.00000
    113       1.9363      1.00000
    114       1.9363      1.00000
    115       1.9394      1.00000
    116       1.9394      1.00000
    117       1.9394      1.00000
    118       1.9836      1.00000
    119       1.9836      1.00000
    120       2.0372      1.00000
    121       2.0701      1.00000
    122       2.0701      1.00000
    123       2.0701      1.00000
    124       2.0987      1.00000
    125       2.0987      1.00000
    126       2.0987      1.00000
    127       2.2665      1.00000
    128       2.2665      1.00000
    129       2.2665      1.00000
    130       2.3522      1.00000
    131       2.3522      1.00000
    132       2.5052      1.00000
    133       2.5052      1.00000
    134       2.5052      1.00000
    135       2.5172      1.00000
    136       2.5172      1.00000
    137       2.8786      1.00000
    138       2.9319      1.00000
    139       2.9319      1.00000
    140       2.9319      1.00000
    141       2.9412      1.00000
    142       2.9412      1.00000
    143       2.9412      1.00000
    144       3.0236      1.00000
    145       3.0236      1.00000
    146       3.0236      1.00000
    147       3.0299      1.00000
    148       3.0299      1.00000
    149       3.0299      1.00000
    150       3.0588      1.00000
    151       3.0588      1.00000
    152       3.2367      1.00000
    153       3.2367      1.00000
    154       3.2367      1.00000
    155       3.5322      1.00000
    156       3.5322      1.00000
    157       3.5322      1.00000
    158       3.6541      1.00000
    159       3.9315      1.00000
    160       3.9315      1.00000
    161       3.9315      1.00000
    162       4.0810      1.00000
    163       4.0810      1.00000
    164       4.0810      1.00000
    165       4.2229      1.00000
    166       4.2229      1.00000
    167       4.2229      1.00000
    168       4.4432      1.00000
    169       4.4432      1.00000
    170       4.4432      1.00000
    171       4.7380      1.00000
    172       4.7380      1.00000
    173       4.7380      1.00000
    174       4.7822      1.00000
    175       4.7822      1.00000
    176       4.7847      1.00000
    177       5.1127      1.00000
    178       5.1127      1.00000
    179       5.1503      1.00000
    180       5.1503      1.00000
    181       5.1503      1.00000
    182       5.3352      1.00000
    183       5.3352      1.00000
    184       5.3352      1.00000
    185       5.3892      1.00000
    186       5.6012      1.00000
    187       5.6012      1.00000
    188       5.6012      1.00000
    189       5.6238      1.00000
    190       5.6238      1.00000
    191       5.6238      1.00000
    192       5.6326      1.00000
    193       5.6326      1.00000
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    198       5.6696      1.00000
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    225       6.5486      1.16486
    226       6.5486      1.22429
    227       6.5486      1.22429
    228       6.6019      1.19217
    229       6.6019      0.88552
    230       6.6019      0.87324
    231       6.7187      0.50691
    232       6.7187      0.38384
    233       6.9329      0.01681
    234       6.9329      0.01324
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    236       7.0024      0.00000
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    238       7.9789      0.00000
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    266      10.9412      0.00000
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    268      11.2887      0.00000
    269      11.2887      0.00000
    270      11.2952      0.00000
    271      11.2952      0.00000
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    333      15.5900      0.00000
    334      15.6065      0.00000
    335      15.6065      0.00000
    336      15.6065      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6264      1.00000
      2     -51.6256      1.00000
      3     -51.6240      1.00000
      4     -51.6240      1.00000
      5     -51.6232      1.00000
      6     -51.6219      1.00000
      7     -51.6206      1.00000
      8     -51.6204      1.00000
      9     -51.6204      1.00000
     10     -51.6203      1.00000
     11     -51.6201      1.00000
     12     -51.6201      1.00000
     13     -51.6063      1.00000
     14     -51.6062      1.00000
     15     -51.6059      1.00000
     16     -51.6059      1.00000
     17     -51.6058      1.00000
     18     -51.6057      1.00000
     19     -51.6055      1.00000
     20     -51.6055      1.00000
     21     -51.6046      1.00000
     22     -51.6043      1.00000
     23     -51.6042      1.00000
     24     -51.6042      1.00000
     25     -51.5994      1.00000
     26     -51.5994      1.00000
     27     -51.5994      1.00000
     28     -51.5992      1.00000
     29     -51.5992      1.00000
     30     -51.5979      1.00000
     31     -51.5979      1.00000
     32     -51.5979      1.00000
     33     -51.5970      1.00000
     34     -51.5928      1.00000
     35     -51.5928      1.00000
     36     -51.5928      1.00000
     37     -51.5573      1.00000
     38     -51.5570      1.00000
     39     -51.5570      1.00000
     40     -51.5569      1.00000
     41     -51.5567      1.00000
     42     -51.5566      1.00000
     43     -51.5560      1.00000
     44     -51.5560      1.00000
     45     -51.5560      1.00000
     46     -51.5557      1.00000
     47     -51.5557      1.00000
     48     -51.5557      1.00000
     49      -8.5731      1.00000
     50      -8.4806      1.00000
     51      -7.9128      1.00000
     52      -7.9128      1.00000
     53      -7.7954      1.00000
     54      -7.7710      1.00000
     55      -7.3261      1.00000
     56      -7.2990      1.00000
     57      -7.1970      1.00000
     58      -7.0685      1.00000
     59      -7.0685      1.00000
     60      -6.9905      1.00000
     61      -6.7240      1.00000
     62      -6.7240      1.00000
     63      -6.7156      1.00000
     64      -6.6610      1.00000
     65      -6.5864      1.00000
     66      -6.5864      1.00000
     67      -6.5800      1.00000
     68      -6.4758      1.00000
     69      -6.4544      1.00000
     70      -6.3456      1.00000
     71      -6.3456      1.00000
     72      -6.3165      1.00000
     73      -6.3165      1.00000
     74      -6.2691      1.00000
     75      -6.2475      1.00000
     76      -6.2475      1.00000
     77      -5.9390      1.00000
     78      -5.9092      1.00000
     79      -5.8463      1.00000
     80      -5.8463      1.00000
     81      -1.0945      1.00000
     82      -0.9539      1.00000
     83      -0.5483      1.00000
     84      -0.4135      1.00000
     85      -0.0138      1.00000
     86       0.1323      1.00000
     87       0.1323      1.00000
     88       0.1578      1.00000
     89       0.1846      1.00000
     90       0.1846      1.00000
     91       0.2638      1.00000
     92       0.2638      1.00000
     93       0.3243      1.00000
     94       0.3832      1.00000
     95       0.4192      1.00000
     96       0.5528      1.00000
     97       0.5528      1.00000
     98       0.9488      1.00000
     99       1.0997      1.00000
    100       1.1585      1.00000
    101       1.2616      1.00000
    102       1.2775      1.00000
    103       1.3586      1.00000
    104       1.3586      1.00000
    105       1.3663      1.00000
    106       1.4925      1.00000
    107       1.4993      1.00000
    108       1.4993      1.00000
    109       1.5231      1.00000
    110       1.5579      1.00000
    111       1.7927      1.00000
    112       1.7927      1.00000
    113       1.7943      1.00000
    114       1.8003      1.00000
    115       1.8330      1.00000
    116       1.8792      1.00000
    117       1.8991      1.00000
    118       1.8991      1.00000
    119       1.9046      1.00000
    120       2.1240      1.00000
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    125       2.3628      1.00000
    126       2.3728      1.00000
    127       2.4284      1.00000
    128       2.4284      1.00000
    129       2.5894      1.00000
    130       2.5972      1.00000
    131       2.5972      1.00000
    132       2.6119      1.00000
    133       2.6263      1.00000
    134       2.6263      1.00000
    135       2.6546      1.00000
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    138       2.6832      1.00000
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    140       2.8460      1.00000
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    142       2.9660      1.00000
    143       2.9827      1.00000
    144       2.9827      1.00000
    145       3.0726      1.00000
    146       3.0726      1.00000
    147       3.1170      1.00000
    148       3.1170      1.00000
    149       3.1439      1.00000
    150       3.1867      1.00000
    151       3.2517      1.00000
    152       3.2517      1.00000
    153       3.4385      1.00000
    154       3.4385      1.00000
    155       3.4484      1.00000
    156       3.4573      1.00000
    157       3.5737      1.00000
    158       3.7420      1.00000
    159       3.8825      1.00000
    160       3.8945      1.00000
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    162       4.0094      1.00000
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    184       5.4122      1.00000
    185       5.4391      1.00000
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    187       5.4476      1.00000
    188       5.5252      1.00000
    189       5.5305      1.00000
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    192       5.5961      1.00000
    193       5.6058      1.00000
    194       5.6074      1.00000
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    198       5.6563      1.00000
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    211       5.8632      1.00000
    212       5.9310      1.00000
    213       5.9787      1.00000
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    215       5.9863      1.00000
    216       6.1051      1.00000
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    222       6.2723      1.00000
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    224       6.3786      1.00000
    225       6.7238      1.05651
    226       6.7990      0.90630
    227       6.7990      0.90630
    228       6.9128      0.51695
    229       7.1530      0.04457
    230       7.1604      0.04072
    231       7.1604      0.02387
    232       7.2452      0.00555
    233       7.2684     -0.00047
    234       7.3258     -0.00069
    235       7.3337     -0.00070
    236       7.3337      0.00000
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    238       7.5314      0.00000
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    240       7.5804      0.00000
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    266      10.6572      0.00000
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    268      11.2623      0.00000
    269      11.2623      0.00000
    270      11.3050      0.00000
    271      11.5135      0.00000
    272      11.6031      0.00000
    273      11.6196      0.00000
    274      11.6196      0.00000
    275      11.8348      0.00000
    276      11.8634      0.00000
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    278      12.1275      0.00000
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    280      12.4702      0.00000
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    282      12.6880      0.00000
    283      12.7099      0.00000
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    286      12.8100      0.00000
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    288      12.8344      0.00000
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    290      12.9218      0.00000
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    292      13.0284      0.00000
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    298      13.2809      0.00000
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    300      13.3076      0.00000
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    312      14.0623      0.00000
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    315      14.2924      0.00000
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    318      14.4844      0.00000
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    333      15.4268      0.00000
    334      15.4836      0.00000
    335      15.5095      0.00000
    336      15.5113      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6256      1.00000
      2     -51.6256      1.00000
      3     -51.6255      1.00000
      4     -51.6240      1.00000
      5     -51.6218      1.00000
      6     -51.6218      1.00000
      7     -51.6214      1.00000
      8     -51.6205      1.00000
      9     -51.6204      1.00000
     10     -51.6204      1.00000
     11     -51.6200      1.00000
     12     -51.6200      1.00000
     13     -51.6062      1.00000
     14     -51.6062      1.00000
     15     -51.6060      1.00000
     16     -51.6060      1.00000
     17     -51.6059      1.00000
     18     -51.6059      1.00000
     19     -51.6054      1.00000
     20     -51.6052      1.00000
     21     -51.6046      1.00000
     22     -51.6046      1.00000
     23     -51.6042      1.00000
     24     -51.6040      1.00000
     25     -51.5994      1.00000
     26     -51.5994      1.00000
     27     -51.5994      1.00000
     28     -51.5992      1.00000
     29     -51.5992      1.00000
     30     -51.5979      1.00000
     31     -51.5979      1.00000
     32     -51.5979      1.00000
     33     -51.5970      1.00000
     34     -51.5928      1.00000
     35     -51.5928      1.00000
     36     -51.5928      1.00000
     37     -51.5573      1.00000
     38     -51.5570      1.00000
     39     -51.5569      1.00000
     40     -51.5569      1.00000
     41     -51.5568      1.00000
     42     -51.5566      1.00000
     43     -51.5560      1.00000
     44     -51.5560      1.00000
     45     -51.5560      1.00000
     46     -51.5557      1.00000
     47     -51.5557      1.00000
     48     -51.5557      1.00000
     49      -8.3843      1.00000
     50      -8.3129      1.00000
     51      -8.3129      1.00000
     52      -8.2377      1.00000
     53      -7.5248      1.00000
     54      -7.5248      1.00000
     55      -7.5124      1.00000
     56      -7.4749      1.00000
     57      -7.0992      1.00000
     58      -7.0992      1.00000
     59      -7.0856      1.00000
     60      -6.8801      1.00000
     61      -6.6249      1.00000
     62      -6.6249      1.00000
     63      -6.6238      1.00000
     64      -6.6208      1.00000
     65      -6.6102      1.00000
     66      -6.6003      1.00000
     67      -6.5410      1.00000
     68      -6.5410      1.00000
     69      -6.4296      1.00000
     70      -6.4296      1.00000
     71      -6.3673      1.00000
     72      -6.3532      1.00000
     73      -6.3293      1.00000
     74      -6.3111      1.00000
     75      -6.2448      1.00000
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     77      -5.9290      1.00000
     78      -5.9056      1.00000
     79      -5.9056      1.00000
     80      -5.8407      1.00000
     81      -0.7445      1.00000
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     83      -0.7305      1.00000
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     86      -0.2827      1.00000
     87      -0.2827      1.00000
     88       0.2815      1.00000
     89       0.3183      1.00000
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     92       0.4138      1.00000
     93       0.6242      1.00000
     94       0.6745      1.00000
     95       0.7262      1.00000
     96       0.7262      1.00000
     97       0.8484      1.00000
     98       0.9410      1.00000
     99       0.9410      1.00000
    100       0.9594      1.00000
    101       1.1352      1.00000
    102       1.1491      1.00000
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    104       1.1580      1.00000
    105       1.1986      1.00000
    106       1.1986      1.00000
    107       1.3047      1.00000
    108       1.3206      1.00000
    109       1.3206      1.00000
    110       1.3234      1.00000
    111       1.4413      1.00000
    112       1.6028      1.00000
    113       1.9563      1.00000
    114       1.9563      1.00000
    115       1.9644      1.00000
    116       1.9856      1.00000
    117       2.0098      1.00000
    118       2.0228      1.00000
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    120       2.1543      1.00000
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    124       2.4794      1.00000
    125       2.5156      1.00000
    126       2.5472      1.00000
    127       2.5789      1.00000
    128       2.5789      1.00000
    129       2.6118      1.00000
    130       2.6901      1.00000
    131       2.6901      1.00000
    132       2.6986      1.00000
    133       2.7246      1.00000
    134       2.7246      1.00000
    135       2.7277      1.00000
    136       2.7324      1.00000
    137       2.7417      1.00000
    138       2.7524      1.00000
    139       2.7813      1.00000
    140       2.7867      1.00000
    141       2.7867      1.00000
    142       2.8660      1.00000
    143       2.9046      1.00000
    144       2.9046      1.00000
    145       2.9545      1.00000
    146       2.9545      1.00000
    147       3.0383      1.00000
    148       3.0598      1.00000
    149       3.1045      1.00000
    150       3.1200      1.00000
    151       3.2125      1.00000
    152       3.2125      1.00000
    153       3.2962      1.00000
    154       3.4313      1.00000
    155       3.4313      1.00000
    156       3.6746      1.00000
    157       3.7371      1.00000
    158       3.7371      1.00000
    159       3.8914      1.00000
    160       3.9151      1.00000
    161       3.9304      1.00000
    162       4.0389      1.00000
    163       4.0389      1.00000
    164       4.0872      1.00000
    165       4.1481      1.00000
    166       4.1797      1.00000
    167       4.1797      1.00000
    168       4.2381      1.00000
    169       4.2794      1.00000
    170       4.3168      1.00000
    171       4.3698      1.00000
    172       4.3698      1.00000
    173       4.8740      1.00000
    174       4.8969      1.00000
    175       4.9030      1.00000
    176       4.9030      1.00000
    177       5.2022      1.00000
    178       5.2229      1.00000
    179       5.2456      1.00000
    180       5.2456      1.00000
    181       5.2496      1.00000
    182       5.3210      1.00000
    183       5.3210      1.00000
    184       5.4108      1.00000
    185       5.4147      1.00000
    186       5.4761      1.00000
    187       5.4770      1.00000
    188       5.4770      1.00000
    189       5.5759      1.00000
    190       5.5869      1.00000
    191       5.5869      1.00000
    192       5.5940      1.00000
    193       5.5978      1.00000
    194       5.6174      1.00000
    195       5.6174      1.00000
    196       5.6338      1.00000
    197       5.6620      1.00000
    198       5.6620      1.00000
    199       5.6639      1.00000
    200       5.6639      1.00000
    201       5.6778      1.00000
    202       5.6865      1.00000
    203       5.6865      1.00000
    204       5.6984      1.00000
    205       5.7014      1.00000
    206       5.7142      1.00000
    207       5.7212      1.00000
    208       5.7212      1.00000
    209       5.7607      1.00000
    210       5.8800      1.00000
    211       5.9146      1.00000
    212       5.9198      1.00000
    213       5.9198      1.00000
    214       5.9434      1.00000
    215       5.9434      1.00000
    216       5.9702      1.00000
    217       6.0151      1.00000
    218       6.0151      1.00000
    219       6.0288      1.00000
    220       6.0538      1.00000
    221       6.2137      1.00000
    222       6.2137      1.00000
    223       6.2474      1.00000
    224       6.4048      1.00000
    225       7.1216      0.31101
    226       7.1724      0.12057
    227       7.1724      0.12057
    228       7.2124     -0.02836
    229       7.2237      0.00486
    230       7.2237      0.00555
    231       7.3694     -0.02819
    232       7.3995     -0.01750
    233       7.4409     -0.00236
    234       7.4713     -0.00172
    235       7.4713     -0.00158
    236       7.5026      0.00000
    237       7.5925      0.00000
    238       7.5956      0.00000
    239       7.5956      0.00000
    240       7.5968      0.00000
    241       7.6863      0.00000
    242       7.6875      0.00000
    243       7.7061      0.00000
    244       7.7061      0.00000
    245       7.7247      0.00000
    246       7.7340      0.00000
    247       7.7340      0.00000
    248       7.7470      0.00000
    249       7.8154      0.00000
    250       7.8895      0.00000
    251       7.8895      0.00000
    252       8.0305      0.00000
    253       8.0606      0.00000
    254       8.0736      0.00000
    255       8.2783      0.00000
    256       8.2783      0.00000
    257      10.0246      0.00000
    258      10.0246      0.00000
    259      10.1156      0.00000
    260      10.1364      0.00000
    261      10.2775      0.00000
    262      10.2775      0.00000
    263      10.4378      0.00000
    264      10.4739      0.00000
    265      10.6019      0.00000
    266      10.6888      0.00000
    267      10.7333      0.00000
    268      10.7333      0.00000
    269      10.9049      0.00000
    270      10.9903      0.00000
    271      11.1164      0.00000
    272      11.1164      0.00000
    273      11.2730      0.00000
    274      11.2730      0.00000
    275      11.5040      0.00000
    276      11.8519      0.00000
    277      11.9146      0.00000
    278      12.1204      0.00000
    279      12.1204      0.00000
    280      12.3117      0.00000
    281      12.3117      0.00000
    282      12.3457      0.00000
    283      12.5542      0.00000
    284      12.6377      0.00000
    285      12.8112      0.00000
    286      12.8496      0.00000
    287      12.8496      0.00000
    288      12.8807      0.00000
    289      12.8807      0.00000
    290      12.8981      0.00000
    291      12.9520      0.00000
    292      13.0410      0.00000
    293      13.1491      0.00000
    294      13.1921      0.00000
    295      13.2912      0.00000
    296      13.3398      0.00000
    297      13.3398      0.00000
    298      13.3915      0.00000
    299      13.3915      0.00000
    300      13.3953      0.00000
    301      13.4577      0.00000
    302      13.4577      0.00000
    303      13.4737      0.00000
    304      13.5627      0.00000
    305      13.6855      0.00000
    306      13.6855      0.00000
    307      13.8010      0.00000
    308      13.8037      0.00000
    309      13.8160      0.00000
    310      13.8160      0.00000
    311      13.9446      0.00000
    312      14.0855      0.00000
    313      14.3438      0.00000
    314      14.3438      0.00000
    315      14.3678      0.00000
    316      14.5827      0.00000
    317      14.5827      0.00000
    318      14.7012      0.00000
    319      14.9137      0.00000
    320      14.9391      0.00000
    321      15.0244      0.00000
    322      15.0244      0.00000
    323      15.1272      0.00000
    324      15.1432      0.00000
    325      15.1432      0.00000
    326      15.1994      0.00000
    327      15.2839      0.00000
    328      15.2839      0.00000
    329      15.3759      0.00000
    330      15.4215      0.00000
    331      15.5274      0.00000
    332      15.5362      0.00000
    333      15.5894      0.00000
    334      15.5894      0.00000
    335      15.6835      0.00000
    336      15.7952      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6257      1.00000
      2     -51.6257      1.00000
      3     -51.6257      1.00000
      4     -51.6237      1.00000
      5     -51.6217      1.00000
      6     -51.6217      1.00000
      7     -51.6217      1.00000
      8     -51.6205      1.00000
      9     -51.6205      1.00000
     10     -51.6205      1.00000
     11     -51.6200      1.00000
     12     -51.6200      1.00000
     13     -51.6061      1.00000
     14     -51.6061      1.00000
     15     -51.6061      1.00000
     16     -51.6060      1.00000
     17     -51.6060      1.00000
     18     -51.6060      1.00000
     19     -51.6052      1.00000
     20     -51.6052      1.00000
     21     -51.6046      1.00000
     22     -51.6046      1.00000
     23     -51.6046      1.00000
     24     -51.6038      1.00000
     25     -51.5994      1.00000
     26     -51.5994      1.00000
     27     -51.5994      1.00000
     28     -51.5992      1.00000
     29     -51.5992      1.00000
     30     -51.5979      1.00000
     31     -51.5979      1.00000
     32     -51.5979      1.00000
     33     -51.5970      1.00000
     34     -51.5928      1.00000
     35     -51.5928      1.00000
     36     -51.5928      1.00000
     37     -51.5574      1.00000
     38     -51.5569      1.00000
     39     -51.5569      1.00000
     40     -51.5569      1.00000
     41     -51.5568      1.00000
     42     -51.5568      1.00000
     43     -51.5560      1.00000
     44     -51.5560      1.00000
     45     -51.5560      1.00000
     46     -51.5557      1.00000
     47     -51.5557      1.00000
     48     -51.5557      1.00000
     49      -8.2937      1.00000
     50      -8.2381      1.00000
     51      -8.2381      1.00000
     52      -8.2381      1.00000
     53      -7.7742      1.00000
     54      -7.7742      1.00000
     55      -7.7742      1.00000
     56      -7.5506      1.00000
     57      -6.8192      1.00000
     58      -6.8192      1.00000
     59      -6.8192      1.00000
     60      -6.7410      1.00000
     61      -6.6196      1.00000
     62      -6.6196      1.00000
     63      -6.6032      1.00000
     64      -6.6032      1.00000
     65      -6.6032      1.00000
     66      -6.5528      1.00000
     67      -6.5528      1.00000
     68      -6.5528      1.00000
     69      -6.4319      1.00000
     70      -6.4319      1.00000
     71      -6.4319      1.00000
     72      -6.3828      1.00000
     73      -6.3828      1.00000
     74      -6.3402      1.00000
     75      -6.3402      1.00000
     76      -6.3402      1.00000
     77      -5.9236      1.00000
     78      -5.9236      1.00000
     79      -5.9236      1.00000
     80      -5.8870      1.00000
     81      -0.6520      1.00000
     82      -0.6520      1.00000
     83      -0.6520      1.00000
     84      -0.5514      1.00000
     85      -0.3879      1.00000
     86      -0.3879      1.00000
     87      -0.3879      1.00000
     88       0.3913      1.00000
     89       0.4706      1.00000
     90       0.4706      1.00000
     91       0.4706      1.00000
     92       0.4751      1.00000
     93       0.4751      1.00000
     94       0.4751      1.00000
     95       0.5544      1.00000
     96       0.5544      1.00000
     97       0.9243      1.00000
     98       0.9243      1.00000
     99       0.9835      1.00000
    100       0.9835      1.00000
    101       0.9835      1.00000
    102       1.0595      1.00000
    103       1.0595      1.00000
    104       1.0595      1.00000
    105       1.2136      1.00000
    106       1.2136      1.00000
    107       1.2136      1.00000
    108       1.3547      1.00000
    109       1.7240      1.00000
    110       1.7240      1.00000
    111       1.7240      1.00000
    112       1.8433      1.00000
    113       1.9038      1.00000
    114       1.9038      1.00000
    115       1.9038      1.00000
    116       1.9735      1.00000
    117       1.9735      1.00000
    118       1.9965      1.00000
    119       1.9965      1.00000
    120       1.9965      1.00000
    121       2.3345      1.00000
    122       2.3345      1.00000
    123       2.3345      1.00000
    124       2.4496      1.00000
    125       2.4496      1.00000
    126       2.4496      1.00000
    127       2.5467      1.00000
    128       2.5467      1.00000
    129       2.5677      1.00000
    130       2.5755      1.00000
    131       2.5755      1.00000
    132       2.5755      1.00000
    133       2.5987      1.00000
    134       2.5987      1.00000
    135       2.5987      1.00000
    136       2.6318      1.00000
    137       2.6318      1.00000
    138       2.6318      1.00000
    139       2.6320      1.00000
    140       2.6320      1.00000
    141       2.8002      1.00000
    142       2.8887      1.00000
    143       2.8887      1.00000
    144       2.8887      1.00000
    145       2.9638      1.00000
    146       2.9638      1.00000
    147       2.9638      1.00000
    148       3.0490      1.00000
    149       3.0490      1.00000
    150       3.0609      1.00000
    151       3.0609      1.00000
    152       3.0609      1.00000
    153       3.4265      1.00000
    154       3.4265      1.00000
    155       3.4265      1.00000
    156       3.5659      1.00000
    157       3.7795      1.00000
    158       3.7795      1.00000
    159       3.7984      1.00000
    160       3.7984      1.00000
    161       3.7984      1.00000
    162       4.0725      1.00000
    163       4.0725      1.00000
    164       4.0725      1.00000
    165       4.4880      1.00000
    166       4.5927      1.00000
    167       4.5927      1.00000
    168       4.5927      1.00000
    169       4.8434      1.00000
    170       4.8434      1.00000
    171       4.8434      1.00000
    172       4.9372      1.00000
    173       4.9372      1.00000
    174       4.9715      1.00000
    175       4.9715      1.00000
    176       4.9715      1.00000
    177       5.1594      1.00000
    178       5.1594      1.00000
    179       5.2115      1.00000
    180       5.2115      1.00000
    181       5.2115      1.00000
    182       5.2131      1.00000
    183       5.2131      1.00000
    184       5.2131      1.00000
    185       5.3414      1.00000
    186       5.3414      1.00000
    187       5.3414      1.00000
    188       5.3488      1.00000
    189       5.5415      1.00000
    190       5.5415      1.00000
    191       5.5415      1.00000
    192       5.5764      1.00000
    193       5.5764      1.00000
    194       5.5764      1.00000
    195       5.6108      1.00000
    196       5.6300      1.00000
    197       5.6300      1.00000
    198       5.6425      1.00000
    199       5.6425      1.00000
    200       5.6425      1.00000
    201       5.6553      1.00000
    202       5.6553      1.00000
    203       5.6553      1.00000
    204       5.6555      1.00000
    205       5.7690      1.00000
    206       5.7690      1.00000
    207       5.7699      1.00000
    208       5.7699      1.00000
    209       5.7699      1.00000
    210       5.9129      1.00000
    211       5.9129      1.00000
    212       5.9129      1.00000
    213       5.9218      1.00000
    214       5.9218      1.00000
    215       5.9218      1.00000
    216       5.9560      1.00000
    217       5.9560      1.00000
    218       5.9560      1.00000
    219       6.0529      1.00000
    220       6.0529      1.00000
    221       6.0529      1.00000
    222       6.0592      1.00000
    223       6.0592      1.00000
    224       6.1042      1.00000
    225       7.0889      0.29594
    226       7.0889      0.22837
    227       7.0889      0.22837
    228       7.3198     -0.07924
    229       7.3198     -0.02776
    230       7.3198     -0.02675
    231       7.3812     -0.02960
    232       7.4585     -0.02712
    233       7.4585     -0.00259
    234       7.4585     -0.00183
    235       7.4846     -0.00191
    236       7.4846      0.00000
    237       7.5609      0.00000
    238       7.5609      0.00000
    239       7.5618      0.00000
    240       7.5618      0.00000
    241       7.5618      0.00000
    242       7.7687      0.00000
    243       7.7687      0.00000
    244       7.7687      0.00000
    245       7.8504      0.00000
    246       7.9481      0.00000
    247       7.9481      0.00000
    248       7.9481      0.00000
    249       8.1152      0.00000
    250       8.1152      0.00000
    251       8.1386      0.00000
    252       8.1386      0.00000
    253       8.1386      0.00000
    254       8.3707      0.00000
    255       8.3707      0.00000
    256       8.3707      0.00000
    257       9.5082      0.00000
    258       9.5082      0.00000
    259       9.5082      0.00000
    260       9.6596      0.00000
    261      10.2344      0.00000
    262      10.2344      0.00000
    263      10.2344      0.00000
    264      10.2827      0.00000
    265      10.2827      0.00000
    266      10.2827      0.00000
    267      10.3347      0.00000
    268      10.3347      0.00000
    269      10.9208      0.00000
    270      10.9208      0.00000
    271      10.9208      0.00000
    272      11.0646      0.00000
    273      11.5759      0.00000
    274      11.5759      0.00000
    275      11.5759      0.00000
    276      11.7296      0.00000
    277      11.7296      0.00000
    278      11.7296      0.00000
    279      11.9027      0.00000
    280      11.9027      0.00000
    281      11.9064      0.00000
    282      11.9839      0.00000
    283      11.9839      0.00000
    284      11.9839      0.00000
    285      12.3659      0.00000
    286      12.3659      0.00000
    287      12.3659      0.00000
    288      12.4307      0.00000
    289      12.8331      0.00000
    290      12.8331      0.00000
    291      12.8331      0.00000
    292      13.4590      0.00000
    293      13.5130      0.00000
    294      13.5130      0.00000
    295      13.5130      0.00000
    296      13.5629      0.00000
    297      13.5629      0.00000
    298      13.5629      0.00000
    299      13.6270      0.00000
    300      13.6270      0.00000
    301      13.6270      0.00000
    302      13.9217      0.00000
    303      13.9217      0.00000
    304      14.0173      0.00000
    305      14.0173      0.00000
    306      14.0622      0.00000
    307      14.0622      0.00000
    308      14.0622      0.00000
    309      14.6431      0.00000
    310      14.6431      0.00000
    311      14.6431      0.00000
    312      14.7451      0.00000
    313      14.7451      0.00000
    314      14.7451      0.00000
    315      14.7756      0.00000
    316      14.7756      0.00000
    317      14.7756      0.00000
    318      14.8444      0.00000
    319      14.9756      0.00000
    320      14.9916      0.00000
    321      14.9916      0.00000
    322      15.0924      0.00000
    323      15.0924      0.00000
    324      15.0924      0.00000
    325      15.4215      0.00000
    326      15.4215      0.00000
    327      15.4215      0.00000
    328      15.6387      0.00000
    329      15.6387      0.00000
    330      15.6546      0.00000
    331      15.6546      0.00000
    332      15.6546      0.00000
    333      15.6703      0.00000
    334      15.8981      0.00000
    335      15.8981      0.00000
    336      15.8981      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  14.496  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 14.496  24.710  -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
  8.503  14.496  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 14.496  24.710  -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
 total augmentation occupancy for first ion, spin component:           1
  3.676  -1.024   0.000   0.000   0.000   0.000   0.000  -0.000
 -1.024   0.341  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   1.215   0.000  -0.000  -0.086   0.000   0.000
  0.000  -0.000   0.000   1.215  -0.000   0.000  -0.086   0.000
  0.000   0.000  -0.000  -0.000   1.222   0.000   0.000  -0.087
  0.000   0.000  -0.086   0.000   0.000   0.007   0.000   0.000
  0.000   0.000   0.000  -0.086   0.000   0.000   0.007   0.000
  0.000  -0.000  -0.000   0.000  -0.087   0.000   0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  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   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   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   0.361   0.000   0.747
    2        0.387   0.362   0.000   0.749
    3        0.385   0.360   0.000   0.745
    4        0.387   0.361   0.000   0.748
    5        0.387   0.362   0.000   0.748
    6        0.387   0.362   0.000   0.748
    7        0.387   0.362   0.000   0.749
    8        0.418   6.520   7.391  14.329
    9        0.418   6.520   7.391  14.329
   10        0.412   6.511   7.430  14.353
   11        0.412   6.511   7.427  14.350
   12        0.418   6.519   7.387  14.324
   13        0.419   6.519   7.388  14.325
   14        0.417   6.519   7.467  14.402
   15        0.417   6.519   7.464  14.400
   16        0.412   6.511   7.428  14.351
   17        0.417   6.519   7.467  14.403
   18        0.418   6.519   7.385  14.323
   19        0.418   6.520   7.391  14.329
   20        0.419   6.519   7.386  14.323
   21        0.418   6.520   7.392  14.330
   22        0.412   6.511   7.426  14.349
   23        0.417   6.519   7.464  14.400
   24        1.328   2.386   0.000   3.714
   25        1.327   2.386   0.000   3.713
   26        1.330   2.379   0.000   3.709
   27        1.327   2.380   0.000   3.707
   28        1.329   2.386   0.000   3.715
   29        1.328   2.385   0.000   3.712
   30        1.329   2.388   0.000   3.718
   31        1.360   2.294   0.000   3.654
   32        1.329   2.387   0.000   3.715
   33        1.327   2.386   0.000   3.713
   34        1.328   2.385   0.000   3.714
   35        1.328   2.385   0.000   3.712
   36        1.330   2.379   0.000   3.709
   37        1.360   2.294   0.000   3.654
   38        1.329   2.388   0.000   3.718
   39        1.327   2.380   0.000   3.707
   40        1.330   2.379   0.000   3.709
   41        1.327   2.386   0.000   3.713
   42        1.329   2.387   0.000   3.716
   43        1.360   2.294   0.000   3.654
   44        1.328   2.386   0.000   3.714
   45        1.327   2.380   0.000   3.707
   46        1.329   2.388   0.000   3.717
   47        1.328   2.385   0.000   3.713
   48        1.329   2.388   0.000   3.717
   49        1.329   2.387   0.000   3.715
   50        1.329   2.380   0.000   3.709
   51        1.328   2.386   0.000   3.714
   52        1.360   2.294   0.000   3.654
   53        1.327   2.380   0.000   3.707
   54        1.327   2.386   0.000   3.713
   55        1.328   2.385   0.000   3.712
--------------------------------------------------
tot         52.001 182.738 118.683 353.423
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000  -0.000
    9        0.000   0.000  -0.001  -0.001
   10       -0.000  -0.000   0.000   0.000
   11        0.000  -0.000  -0.001  -0.001
   12        0.000  -0.000  -0.002  -0.002
   13        0.000  -0.000  -0.002  -0.002
   14       -0.000   0.000   0.002   0.002
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.001   0.001
   17       -0.000   0.000   0.002   0.002
   18       -0.000  -0.000   0.000   0.000
   19       -0.000  -0.000   0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000   0.000   0.000
   22        0.000   0.000  -0.001  -0.001
   23       -0.000   0.000   0.001   0.001
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000   0.000   0.000
   42       -0.000  -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        0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000  -0.000
   47       -0.000   0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time    0.5150: real time    0.5186
    FORLOC:  cpu time    0.0125: real time    0.0125
    FORNL :  cpu time    2.1002: real time    2.1143
    STRESS:  cpu time    6.1870: real time    6.2300
    FORCOR:  cpu time    0.0870: real time    0.0876
    FORHAR:  cpu time    0.0205: real time    0.0206
    MIXING:  cpu time    0.0027: real time    0.0027
    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   -9877.80077 -9877.80077 -9877.80077     0.00000    -0.00000     0.00000
  Hartree  7599.47124  7599.47124  7599.47124    -0.00000    -0.00000    -0.00000
  E(xc)   -2320.35623 -2320.35623 -2320.35623     0.00000    -0.00000    -0.00000
  Local   -5102.68349 -5102.68349 -5102.68349    -0.00000     0.00000     0.00000
  n-local  1921.80249  1925.80551  1930.93302    -0.00690    -0.00946     0.00212
  augment  1768.92791  1768.92791  1768.92791    -0.00000    -0.00000    -0.00000
  Kinetic  4719.20531  4741.01711  4747.34842    -0.01718    -0.02686     0.00832
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.49693    -0.49693    -0.49693     0.00000     0.00000    -0.00000
  in kB      -0.89913    -0.89913    -0.89913     0.00000     0.00000    -0.00000
  external pressure =       -0.90 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-12 0.495E-13 -.666E-13   -.151E-13 0.249E-13 -.666E-14   -.599E-21 -.184E-19 -.927E-19   0.599E-12 -.157E-12 -.346E-12
   0.274E+01 0.274E+01 0.274E+01   -.296E+01 -.296E+01 -.296E+01   0.225E+00 0.225E+00 0.225E+00   0.488E-03 0.488E-03 0.488E-03
   0.873E-13 0.424E-13 0.174E-11   -.107E-13 0.488E-14 -.711E-14   -.860E-20 -.552E-19 -.107E-20   -.135E-12 -.108E-12 -.159E-11
   0.725E-13 0.822E-12 -.226E-12   -.284E-13 -.355E-14 0.107E-13   -.666E-19 0.770E-20 0.343E-19   0.494E-12 0.546E-12 -.321E-12
   -.274E+01 -.274E+01 0.274E+01   0.296E+01 0.296E+01 -.296E+01   -.225E+00 -.225E+00 0.225E+00   -.488E-03 -.488E-03 0.488E-03
   -.274E+01 0.274E+01 -.274E+01   0.296E+01 -.296E+01 0.296E+01   -.225E+00 0.225E+00 -.225E+00   -.488E-03 0.488E-03 -.488E-03
   0.274E+01 -.274E+01 -.274E+01   -.296E+01 0.296E+01 0.296E+01   0.225E+00 -.225E+00 -.225E+00   0.488E-03 -.488E-03 -.488E-03
   0.417E+02 0.198E+02 0.417E+02   -.420E+02 -.173E+02 -.420E+02   0.237E+00 -.247E+01 0.237E+00   0.416E-02 0.563E-03 0.416E-02
   -.417E+02 -.198E+02 0.417E+02   0.420E+02 0.173E+02 -.420E+02   -.237E+00 0.247E+01 0.237E+00   -.416E-02 -.563E-03 0.416E-02
   -.316E+01 0.316E+01 -.316E+01   0.332E+01 -.332E+01 0.332E+01   -.164E+00 0.164E+00 -.164E+00   0.504E-02 -.504E-02 0.504E-02
   0.316E+01 -.316E+01 -.316E+01   -.332E+01 0.332E+01 0.332E+01   0.164E+00 -.164E+00 -.164E+00   -.504E-02 0.504E-02 0.504E-02
   0.417E+02 -.417E+02 -.198E+02   -.420E+02 0.420E+02 0.173E+02   0.237E+00 -.237E+00 0.247E+01   0.416E-02 -.416E-02 -.563E-03
   -.417E+02 0.417E+02 -.198E+02   0.420E+02 -.420E+02 0.173E+02   -.237E+00 0.237E+00 0.247E+01   -.416E-02 0.416E-02 -.563E-03
   -.198E+02 -.417E+02 0.417E+02   0.173E+02 0.420E+02 -.420E+02   0.247E+01 -.237E+00 0.237E+00   -.563E-03 -.416E-02 0.416E-02
   0.198E+02 0.417E+02 0.417E+02   -.173E+02 -.420E+02 -.420E+02   -.247E+01 0.237E+00 0.237E+00   0.563E-03 0.416E-02 0.416E-02
   -.316E+01 -.316E+01 0.316E+01   0.332E+01 0.332E+01 -.332E+01   -.164E+00 -.164E+00 0.164E+00   0.504E-02 0.504E-02 -.504E-02
   -.198E+02 0.417E+02 -.417E+02   0.173E+02 -.420E+02 0.420E+02   0.247E+01 0.237E+00 -.237E+00   -.563E-03 0.416E-02 -.416E-02
   0.417E+02 0.417E+02 0.198E+02   -.420E+02 -.420E+02 -.173E+02   0.237E+00 0.237E+00 -.247E+01   0.416E-02 0.416E-02 0.563E-03
   0.417E+02 -.198E+02 -.417E+02   -.420E+02 0.173E+02 0.420E+02   0.237E+00 0.247E+01 -.237E+00   0.416E-02 -.563E-03 -.416E-02
   -.417E+02 -.417E+02 0.198E+02   0.420E+02 0.420E+02 -.173E+02   -.237E+00 -.237E+00 -.247E+01   -.416E-02 -.416E-02 0.563E-03
   -.417E+02 0.198E+02 -.417E+02   0.420E+02 -.173E+02 0.420E+02   -.237E+00 -.247E+01 -.237E+00   -.416E-02 0.563E-03 -.416E-02
   0.316E+01 0.316E+01 0.316E+01   -.332E+01 -.332E+01 -.332E+01   0.164E+00 0.164E+00 0.164E+00   -.504E-02 -.504E-02 -.504E-02
   0.198E+02 -.417E+02 -.417E+02   -.173E+02 0.420E+02 0.420E+02   -.247E+01 -.237E+00 -.237E+00   0.563E-03 -.416E-02 -.416E-02
   -.175E+03 -.188E+03 0.175E+03   0.175E+03 0.188E+03 -.175E+03   -.737E-01 0.464E+00 0.737E-01   0.167E-02 -.559E-03 -.167E-02
   0.190E+03 -.190E+03 0.198E+03   -.190E+03 0.190E+03 -.197E+03   0.115E+00 -.115E+00 -.267E+00   -.941E-03 0.941E-03 0.204E-02
   0.191E+03 -.191E+03 -.191E+03   -.191E+03 0.191E+03 0.191E+03   -.129E+00 0.129E+00 0.129E+00   0.213E-02 -.213E-02 -.213E-02
   -.198E+03 -.190E+03 -.190E+03   0.197E+03 0.190E+03 0.190E+03   0.267E+00 -.115E+00 -.115E+00   -.204E-02 0.941E-03 0.941E-03
   -.175E+03 0.175E+03 -.188E+03   0.175E+03 -.175E+03 0.188E+03   -.737E-01 0.737E-01 0.464E+00   0.167E-02 -.167E-02 -.559E-03
   0.190E+03 0.198E+03 -.190E+03   -.190E+03 -.197E+03 0.190E+03   0.115E+00 -.267E+00 -.115E+00   -.941E-03 0.204E-02 0.941E-03
   0.188E+03 0.175E+03 0.175E+03   -.188E+03 -.175E+03 -.175E+03   -.464E+00 0.737E-01 0.737E-01   0.559E-03 -.167E-02 -.167E-02
   -.222E+03 0.222E+03 0.222E+03   0.226E+03 -.226E+03 -.226E+03   -.342E+01 0.342E+01 0.342E+01   -.121E-02 0.121E-02 0.121E-02
   -.175E+03 -.175E+03 0.188E+03   0.175E+03 0.175E+03 -.188E+03   -.737E-01 -.737E-01 -.464E+00   0.167E-02 0.167E-02 0.559E-03
   -.190E+03 -.190E+03 -.198E+03   0.190E+03 0.190E+03 0.197E+03   -.115E+00 -.115E+00 0.267E+00   0.941E-03 0.941E-03 -.204E-02
   -.175E+03 0.188E+03 -.175E+03   0.175E+03 -.188E+03 0.175E+03   -.737E-01 -.464E+00 -.737E-01   0.167E-02 0.559E-03 0.167E-02
   -.190E+03 0.198E+03 0.190E+03   0.190E+03 -.197E+03 -.190E+03   -.115E+00 -.267E+00 0.115E+00   0.941E-03 0.204E-02 -.941E-03
   0.191E+03 0.191E+03 0.191E+03   -.191E+03 -.191E+03 -.191E+03   -.129E+00 -.129E+00 -.129E+00   0.213E-02 0.213E-02 0.213E-02
   0.222E+03 0.222E+03 -.222E+03   -.226E+03 -.226E+03 0.226E+03   0.342E+01 0.342E+01 -.342E+01   0.121E-02 0.121E-02 -.121E-02
   0.188E+03 -.175E+03 -.175E+03   -.188E+03 0.175E+03 0.175E+03   -.464E+00 -.737E-01 -.737E-01   0.559E-03 0.167E-02 0.167E-02
   0.198E+03 -.190E+03 0.190E+03   -.197E+03 0.190E+03 -.190E+03   -.267E+00 -.115E+00 0.115E+00   0.204E-02 0.941E-03 -.941E-03
   -.191E+03 -.191E+03 0.191E+03   0.191E+03 0.191E+03 -.191E+03   0.129E+00 0.129E+00 -.129E+00   -.213E-02 -.213E-02 0.213E-02
   -.190E+03 0.190E+03 0.198E+03   0.190E+03 -.190E+03 -.197E+03   -.115E+00 0.115E+00 -.267E+00   0.941E-03 -.941E-03 0.204E-02
   0.175E+03 0.175E+03 0.188E+03   -.175E+03 -.175E+03 -.188E+03   0.737E-01 0.737E-01 -.464E+00   -.167E-02 -.167E-02 0.559E-03
   0.222E+03 -.222E+03 0.222E+03   -.226E+03 0.226E+03 -.226E+03   0.342E+01 -.342E+01 0.342E+01   0.121E-02 -.121E-02 0.121E-02
   0.175E+03 -.188E+03 -.175E+03   -.175E+03 0.188E+03 0.175E+03   0.737E-01 0.464E+00 -.737E-01   -.167E-02 -.559E-03 0.167E-02
   0.198E+03 0.190E+03 -.190E+03   -.197E+03 -.190E+03 0.190E+03   -.267E+00 0.115E+00 -.115E+00   0.204E-02 -.941E-03 0.941E-03
   -.188E+03 0.175E+03 -.175E+03   0.188E+03 -.175E+03 0.175E+03   0.464E+00 0.737E-01 -.737E-01   -.559E-03 -.167E-02 0.167E-02
   -.190E+03 -.198E+03 -.190E+03   0.190E+03 0.197E+03 0.190E+03   -.115E+00 0.267E+00 -.115E+00   0.941E-03 -.204E-02 0.941E-03
   -.188E+03 -.175E+03 0.175E+03   0.188E+03 0.175E+03 -.175E+03   0.464E+00 -.737E-01 0.737E-01   -.559E-03 0.167E-02 -.167E-02
   0.175E+03 -.175E+03 -.188E+03   -.175E+03 0.175E+03 0.188E+03   0.737E-01 -.737E-01 0.464E+00   -.167E-02 0.167E-02 -.559E-03
   -.191E+03 0.191E+03 -.191E+03   0.191E+03 -.191E+03 0.191E+03   0.129E+00 -.129E+00 0.129E+00   -.213E-02 0.213E-02 -.213E-02
   0.175E+03 0.188E+03 0.175E+03   -.175E+03 -.188E+03 -.175E+03   0.737E-01 -.464E+00 0.737E-01   -.167E-02 0.559E-03 -.167E-02
   -.222E+03 -.222E+03 -.222E+03   0.226E+03 0.226E+03 0.226E+03   -.342E+01 -.342E+01 -.342E+01   -.121E-02 -.121E-02 -.121E-02
   -.198E+03 0.190E+03 0.190E+03   0.197E+03 -.190E+03 -.190E+03   0.267E+00 0.115E+00 0.115E+00   -.204E-02 -.941E-03 -.941E-03
   0.190E+03 0.190E+03 -.198E+03   -.190E+03 -.190E+03 0.197E+03   0.115E+00 0.115E+00 0.267E+00   -.941E-03 -.941E-03 -.204E-02
   0.190E+03 -.198E+03 0.190E+03   -.190E+03 0.197E+03 -.190E+03   0.115E+00 0.267E+00 0.115E+00   -.941E-03 -.204E-02 -.941E-03
 -----------------------------------------------------------------------------------------------
   -.114E-05 -.114E-05 -.153E-06   0.114E-12 0.313E-12 -.199E-12   -.749E-15 0.278E-14 -.777E-15   -.588E-11 -.341E-10 0.771E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.00000     -0.00000        -0.000000     -0.000000      0.000000
      2.38308      7.18444      7.18444         0.003666      0.003666      0.003666
      4.80136      0.00000      4.80136        -0.000000     -0.000000      0.000000
      4.80136      4.80136     -0.00000        -0.000000     -0.000000      0.000000
      7.21965      2.41828      7.18444        -0.003666     -0.003666      0.003666
      7.21965      7.18444      2.41828        -0.003666      0.003666     -0.003666
      2.38308      2.41828      2.41828         0.003666     -0.003666     -0.003666
      1.22229      1.21202      6.02365         0.001108     -0.000634      0.001108
      8.38044      8.39071      6.02365        -0.001108      0.000634      0.001108
      3.60358      1.19778      8.40495         0.001989     -0.001989      0.001989
      5.99914      8.40495      8.40495        -0.001989      0.001989      0.001989
      1.22229      3.57908      8.39071         0.001108     -0.001108      0.000634
      8.38044      6.02365      8.39071        -0.001108      0.001108      0.000634
      3.58935      3.57908      6.02365         0.000634     -0.001108      0.001108
      6.01338      6.02365      6.02365        -0.000634      0.001108      0.001108
      3.60358      8.40495      1.19778         0.001989      0.001989     -0.001989
      3.58935      6.02365      3.57908         0.000634      0.001108     -0.001108
      1.22229      6.02365      1.21202         0.001108      0.001108     -0.000634
      1.22229      8.39071      3.57908         0.001108      0.000634     -0.001108
      8.38044      3.57908      1.21202        -0.001108     -0.001108     -0.000634
      8.38044      1.21202      3.57908        -0.001108     -0.000634     -0.001108
      5.99914      1.19778      1.19778        -0.001989     -0.001989     -0.001989
      6.01338      3.57908      3.57908        -0.000634     -0.001108     -0.001108
      1.06020      1.09119      3.74116         0.003427     -0.001547     -0.003427
      6.12750      8.27659      6.14297        -0.000727      0.000727      0.001503
      3.72392      1.07744      1.07744         0.001266     -0.001266     -0.001266
      8.26112      8.27659      8.27659        -0.001503      0.000727      0.000727
      1.06020      3.74116      1.09119         0.003427     -0.003427     -0.001547
      6.12750      6.14297      8.27659        -0.000727      0.001503      0.000727
      3.71018      3.74116      3.74116         0.001547     -0.003427     -0.003427
      8.24038      6.16370      6.16370         0.000819     -0.000819     -0.000819
      1.06020      5.86156      8.51154         0.003427      0.003427      0.001547
      3.47523      8.27659      3.45975         0.000727      0.000727     -0.001503
      1.06020      8.51154      5.86156         0.003427      0.001547      0.003427
      3.47523      6.14297      1.32613         0.000727      0.001503     -0.000727
      3.72392      8.52528      8.52528         0.001266      0.001266      0.001266
      1.36234      6.16370      3.43902        -0.000819     -0.000819      0.000819
      3.71018      5.86156      5.86156         0.001547      0.003427      0.003427
      1.34161      8.27659      1.32613         0.001503      0.000727     -0.000727
      5.87880      1.07744      8.52528        -0.001266     -0.001266      0.001266
      3.47523      1.32613      6.14297         0.000727     -0.000727      0.001503
      8.54252      3.74116      8.51154        -0.003427     -0.003427      0.001547
      1.36234      3.43902      6.16370        -0.000819      0.000819     -0.000819
      8.54252      1.09119      5.86156        -0.003427     -0.001547      0.003427
      1.34161      1.32613      8.27659         0.001503     -0.000727      0.000727
      5.89255      3.74116      5.86156        -0.001547     -0.003427      0.003427
      3.47523      3.45975      8.27659         0.000727     -0.001503      0.000727
      5.89255      5.86156      3.74116        -0.001547      0.003427     -0.003427
      8.54252      5.86156      1.09119        -0.003427      0.003427     -0.001547
      5.87880      8.52528      1.07744        -0.001266      0.001266     -0.001266
      8.54252      8.51154      3.74116        -0.003427      0.001547     -0.003427
      8.24038      3.43902      3.43902         0.000819      0.000819      0.000819
      8.26112      1.32613      1.32613        -0.001503     -0.000727     -0.000727
      6.12750      1.32613      3.45975        -0.000727     -0.000727     -0.001503
      6.12750      3.45975      1.32613        -0.000727     -0.001503     -0.000727
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -300.27249070 eV

  energy  without entropy=     -300.27249070  energy(sigma->0) =     -300.27249070
 
 d Force = 0.2278574E-03[ 0.920E-04, 0.364E-03]  d Energy = 0.3820940E-03-0.154E-03
 d Force =-0.2754993E+01[-0.276E+01,-0.275E+01]  d Ewald  =-0.2754992E+01-0.787E-06


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


    POTLOK:  cpu time    0.1022: real time    0.1030


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000382  1 .order   -0.000228   -0.000364   -0.000092
  (g-gl).g = 0.145E-03      g.g   = 0.234E-03  gl.gl    = 0.203E-02
 g(Force)  = 0.234E-03   g(Stress)= 0.000E+00 ortho     =-0.116E-04
 gamma     =   0.07169
 trial     =   1.55801
 opt step  =   1.67140  (harmonic =   2.08577) maximal distance =0.00084474
 next E    =  -300.272494   (d E  =  -0.00039)


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   79.0405: real time   79.5726
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.387   0.361   0.000   0.747
    2        0.387   0.362   0.000   0.749
    3        0.385   0.360   0.000   0.745
    4        0.387   0.361   0.000   0.748
    5        0.387   0.362   0.000   0.748
    6        0.387   0.362   0.000   0.748
    7        0.387   0.362   0.000   0.749
    8        0.418   6.520   7.391  14.329
    9        0.418   6.520   7.391  14.329
   10        0.412   6.511   7.430  14.353
   11        0.412   6.511   7.427  14.350
   12        0.418   6.519   7.387  14.324
   13        0.419   6.519   7.388  14.325
   14        0.417   6.519   7.467  14.402
   15        0.417   6.519   7.464  14.400
   16        0.412   6.511   7.428  14.351
   17        0.417   6.519   7.467  14.403
   18        0.418   6.519   7.385  14.323
   19        0.418   6.520   7.391  14.329
   20        0.419   6.519   7.386  14.323
   21        0.418   6.520   7.392  14.330
   22        0.412   6.511   7.426  14.349
   23        0.417   6.519   7.464  14.400
   24        1.328   2.386   0.000   3.714
   25        1.327   2.386   0.000   3.713
   26        1.330   2.379   0.000   3.709
   27        1.327   2.380   0.000   3.707
   28        1.329   2.386   0.000   3.715
   29        1.328   2.385   0.000   3.712
   30        1.329   2.388   0.000   3.718
   31        1.360   2.294   0.000   3.654
   32        1.329   2.387   0.000   3.715
   33        1.327   2.386   0.000   3.713
   34        1.328   2.385   0.000   3.714
   35        1.328   2.385   0.000   3.712
   36        1.330   2.379   0.000   3.709
   37        1.360   2.294   0.000   3.654
   38        1.329   2.388   0.000   3.718
   39        1.327   2.380   0.000   3.707
   40        1.330   2.379   0.000   3.709
   41        1.327   2.386   0.000   3.713
   42        1.329   2.387   0.000   3.716
   43        1.360   2.294   0.000   3.654
   44        1.328   2.386   0.000   3.714
   45        1.327   2.380   0.000   3.707
   46        1.329   2.388   0.000   3.717
   47        1.328   2.385   0.000   3.713
   48        1.329   2.388   0.000   3.717
   49        1.329   2.387   0.000   3.715
   50        1.329   2.380   0.000   3.709
   51        1.328   2.386   0.000   3.714
   52        1.360   2.294   0.000   3.654
   53        1.327   2.380   0.000   3.707
   54        1.327   2.386   0.000   3.713
   55        1.328   2.385   0.000   3.712
--------------------------------------------------
tot         52.001 182.738 118.683 353.423
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000  -0.000
    9        0.000   0.000  -0.001  -0.001
   10       -0.000  -0.000   0.000   0.000
   11        0.000  -0.000  -0.001  -0.001
   12        0.000  -0.000  -0.002  -0.002
   13        0.000  -0.000  -0.002  -0.002
   14       -0.000   0.000   0.002   0.002
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.001   0.001
   17       -0.000   0.000   0.002   0.002
   18       -0.000  -0.000   0.000   0.000
   19       -0.000  -0.000   0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000   0.000   0.000
   22        0.000   0.000  -0.001  -0.001
   23       -0.000   0.000   0.001   0.001
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000   0.000   0.000
   42       -0.000  -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        0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000  -0.000
   47       -0.000   0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
 BZINTS: Fermi energy:  6.979259;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523372

 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):     1417.225
                            User time (sec):     1410.528
                          System time (sec):        6.697
                         Elapsed time (sec):     1427.724
  
                   Maximum memory used (kb):      321536.
                   Average memory used (kb):           0.
  
                          Minor page faults:      1351666
                          Major page faults:           84
                 Voluntary context switches:        17811
