 vasp.5.4.4.2.16052018-CX13-ORIG (build Jul 06 2020 08:41:35) complex           
  
 executed on   Pi1911m201i197avx2 date 2024.01.01  08:30:20
 running on   48 total cores
 each image running on   12 cores
 distrk:  each k-point on   12 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  12 cores,    1 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
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 
 POSCAR: Al Co  S                                
  positions in direct lattice
  velocities in cartesian coordinates
 
 POSCAR: Al Co  S                                
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-  27 2.31  39 2.31  45 2.31  53 2.31
   2  0.248  0.748  0.748-  32 2.29  34 2.29  38 2.29  36 2.32
   3  0.500  0.000  0.500-  25 2.31  33 2.31  41 2.31  54 2.31
   4  0.500  0.500  0.000-  29 2.31  35 2.31  47 2.31  55 2.31
   5  0.752  0.252  0.748-  42 2.29  44 2.29  46 2.29  40 2.32
   6  0.752  0.748  0.252-  48 2.29  49 2.29  51 2.29  50 2.32
   7  0.173  0.327  0.327-  24 2.22  28 2.22  30 2.22  37 3.05  43 3.05  52 3.05
   8  0.127  0.126  0.627-  43 2.24  41 2.26  45 2.26  44 2.29  24 2.29  34 2.31
   9  0.873  0.874  0.627-  31 2.24  27 2.26  25 2.26  34 2.29  51 2.29  44 2.31
  10  0.375  0.125  0.875-  41 2.27  45 2.27  47 2.27  26 2.28  36 2.28  40 2.28
  11  0.625  0.875  0.875-  25 2.27  27 2.27  29 2.27  36 2.28  40 2.28  50 2.28
  12  0.127  0.373  0.874-  43 2.24  45 2.26  47 2.26  32 2.29  42 2.29  28 2.31
  13  0.873  0.627  0.874-  31 2.24  29 2.26  27 2.26  42 2.29  32 2.29  49 2.31
  14  0.374  0.373  0.627-  43 2.24  41 2.26  47 2.26  38 2.29  30 2.29  46 2.31
  15  0.626  0.627  0.627-  31 2.24  29 2.26  25 2.26  46 2.29  48 2.29  38 2.31
  16  0.375  0.875  0.125-  33 2.27  35 2.27  39 2.27  36 2.28  26 2.28  50 2.28
  17  0.374  0.627  0.373-  37 2.24  35 2.26  33 2.26  30 2.29  38 2.29  48 2.31
  18  0.127  0.627  0.126-  37 2.24  35 2.26  39 2.26  28 2.29  49 2.29  32 2.31
  19  0.127  0.874  0.373-  37 2.24  33 2.26  39 2.26  34 2.29  51 2.29  24 2.31
  20  0.873  0.373  0.126-  52 2.24  53 2.26  55 2.26  49 2.29  28 2.29  42 2.31
  21  0.873  0.126  0.373-  52 2.24  53 2.26  54 2.26  44 2.29  24 2.29  51 2.31
  22  0.625  0.125  0.125-  53 2.27  54 2.27  55 2.27  26 2.28  40 2.28  50 2.28
  23  0.626  0.373  0.373-  52 2.24  54 2.26  55 2.26  48 2.29  46 2.29  30 2.31
  24  0.110  0.114  0.390-   7 2.22   8 2.29  21 2.29  19 2.31
  25  0.638  0.862  0.640-   9 2.26  15 2.26  11 2.27   3 2.31
  26  0.388  0.112  0.112-  10 2.28  16 2.28  22 2.28
  27  0.860  0.862  0.862-   9 2.26  13 2.26  11 2.27   1 2.31
  28  0.110  0.390  0.114-   7 2.22  18 2.29  20 2.29  12 2.31
  29  0.638  0.640  0.862-  13 2.26  15 2.26  11 2.27   4 2.31
  30  0.386  0.390  0.390-   7 2.22  14 2.29  17 2.29  23 2.31
  31  0.858  0.642  0.642-   9 2.24  13 2.24  15 2.24
  32  0.110  0.610  0.886-  12 2.29  13 2.29   2 2.29  18 2.31
  33  0.362  0.862  0.360-  19 2.26  17 2.26  16 2.27   3 2.31
  34  0.110  0.886  0.610-   9 2.29  19 2.29   2 2.29   8 2.31
  35  0.362  0.640  0.138-  17 2.26  18 2.26  16 2.27   4 2.31
  36  0.388  0.888  0.888-  10 2.28  11 2.28  16 2.28   2 2.32
  37  0.142  0.642  0.358-  19 2.24  18 2.24  17 2.24   7 3.05
  38  0.386  0.610  0.610-  14 2.29  17 2.29   2 2.29  15 2.31
  39  0.140  0.862  0.138-  19 2.26  18 2.26  16 2.27   1 2.31
  40  0.612  0.112  0.888-  10 2.28  11 2.28  22 2.28   5 2.32
  41  0.362  0.138  0.640-   8 2.26  14 2.26  10 2.27   3 2.31
  42  0.890  0.390  0.886-  13 2.29  12 2.29   5 2.29  20 2.31
  43  0.142  0.358  0.642-  12 2.24   8 2.24  14 2.24   7 3.05
  44  0.890  0.114  0.610-   8 2.29  21 2.29   5 2.29   9 2.31
  45  0.140  0.138  0.862-  12 2.26   8 2.26  10 2.27   1 2.31
  46  0.614  0.390  0.610-  15 2.29  23 2.29   5 2.29  14 2.31
  47  0.362  0.360  0.862-  12 2.26  14 2.26  10 2.27   4 2.31
  48  0.614  0.610  0.390-  23 2.29  15 2.29   6 2.29  17 2.31
  49  0.890  0.610  0.114-  18 2.29  20 2.29   6 2.29  13 2.31
  50  0.612  0.888  0.112-  11 2.28  16 2.28  22 2.28   6 2.32
  51  0.890  0.886  0.390-   9 2.29  19 2.29   6 2.29  21 2.31
  52  0.858  0.358  0.358-  23 2.24  21 2.24  20 2.24   7 3.05
  53  0.860  0.138  0.138-  20 2.26  21 2.26  22 2.27   1 2.31
  54  0.638  0.138  0.360-  23 2.26  21 2.26  22 2.27   3 2.31
  55  0.638  0.360  0.138-  23 2.26  20 2.26  22 2.27   4 2.31
 
  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  6 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_3v.


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  6 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_3v.


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  6 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The magnetic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_3v.


 Subroutine INISYM returns: Found  6 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: Monkhorst Pack                          

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   120.000000    -0.577350     0.577350     0.577350     0.500000     0.500000     0.000000
    4    -1.000000   180.000000     0.707107     0.000000     0.707107     0.500000     0.000000     0.500000
    5    -1.000000   180.000000     0.707107     0.707107     0.000000     0.500000     0.500000     0.000000
    6     1.000000   120.000000     0.577350    -0.577350    -0.577350     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=    323
   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 = -.5E-01   stopping-criterion for IOM
   NSW    =    199    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    199    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    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 =  0.77E-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



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


 quasi-Newton-method for 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           96
 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: Monkhorst Pack                          
   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: Monkhorst Pack                          
   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
   0.24816687  0.74816687  0.74816687
   0.50000000  0.00000000  0.50000000
   0.50000000  0.50000000  0.00000000
   0.75183313  0.25183313  0.74816687
   0.75183313  0.74816687  0.25183313
   0.17316687  0.32683313  0.32683313
   0.12728522  0.12621581  0.62728522
   0.87271478  0.87378419  0.62728522
   0.37526679  0.12473321  0.87526679
   0.62473321  0.87526679  0.87526679
   0.12728522  0.37271478  0.87378419
   0.87271478  0.62728522  0.87378419
   0.37378419  0.37271478  0.62728522
   0.62621581  0.62728522  0.62728522
   0.37526679  0.87526679  0.12473321
   0.37378419  0.62728522  0.37271478
   0.12728522  0.62728522  0.12621581
   0.12728522  0.87378419  0.37271478
   0.87271478  0.37271478  0.12621581
   0.87271478  0.12621581  0.37271478
   0.62473321  0.12473321  0.12473321
   0.62621581  0.37271478  0.37271478
   0.11040639  0.11363286  0.38959361
   0.63809977  0.86190023  0.63971123
   0.38779841  0.11220159  0.11220159
   0.86028877  0.86190023  0.86190023
   0.11040639  0.38959361  0.11363286
   0.63809977  0.63971123  0.86190023
   0.38636714  0.38959361  0.38959361
   0.85812981  0.64187019  0.64187019
   0.11040639  0.61040639  0.88636714
   0.36190023  0.86190023  0.36028877
   0.11040639  0.88636714  0.61040639
   0.36190023  0.63971123  0.13809977
   0.38779841  0.88779841  0.88779841
   0.14187019  0.64187019  0.35812981
   0.38636714  0.61040639  0.61040639
   0.13971123  0.86190023  0.13809977
   0.61220159  0.11220159  0.88779841
   0.36190023  0.13809977  0.63971123
   0.88959361  0.38959361  0.88636714
   0.14187019  0.35812981  0.64187019
   0.88959361  0.11363286  0.61040639
   0.13971123  0.13809977  0.86190023
   0.61363286  0.38959361  0.61040639
   0.36190023  0.36028877  0.86190023
   0.61363286  0.61040639  0.38959361
   0.88959361  0.61040639  0.11363286
   0.61220159  0.88779841  0.11220159
   0.88959361  0.88636714  0.38959361
   0.85812981  0.35812981  0.35812981
   0.86028877  0.13809977  0.13809977
   0.63809977  0.13809977  0.36028877
   0.63809977  0.36028877  0.13809977
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   2.38307820  7.18444075  7.18444075
   4.80136255  0.00000000  4.80136255
   4.80136255  4.80136255  0.00000000
   7.21964689  2.41828434  7.18444075
   7.21964689  7.18444075  2.41828434
   1.66287382  3.13848873  3.13848873
   1.22228500  1.21201577  6.02364755
   8.38044009  8.39070932  6.02364755
   3.60358382  1.19777872  8.40494637
   5.99914127  8.40494637  8.40494637
   1.22228500  3.57907754  8.39070932
   8.38044009  6.02364755  8.39070932
   3.58934678  3.57907754  6.02364755
   6.01337832  6.02364755  6.02364755
   3.60358382  8.40494637  1.19777872
   3.58934678  6.02364755  3.57907754
   1.22228500  6.02364755  1.21201577
   1.22228500  8.39070932  3.57907754
   8.38044009  3.57907754  1.21201577
   8.38044009  1.21201577  3.57907754
   5.99914127  1.19777872  1.19777872
   6.01337832  3.57907754  3.57907754
   1.06020222  1.09118511  3.74116032
   6.12749671  8.27659094  6.14297108
   3.72392154  1.07744101  1.07744101
   8.26111656  8.27659094  8.27659094
   1.06020222  3.74116032  1.09118511
   6.12749671  6.14297108  8.27659094
   3.71017744  3.74116032  3.74116032
   8.24038465  6.16370300  6.16370300
   1.06020222  5.86156477  8.51153998
   3.47522839  8.27659094  3.45975401
   1.06020222  8.51153998  5.86156477
   3.47522839  6.14297108  1.32613416
   3.72392154  8.52528409  8.52528409
   1.36234045  6.16370300  3.43902210
   3.71017744  5.86156477  5.86156477
   1.34160853  8.27659094  1.32613416
   5.87880356  1.07744101  8.52528409
   3.47522839  1.32613416  6.14297108
   8.54252287  3.74116032  8.51153998
   1.36234045  3.43902210  6.16370300
   8.54252287  1.09118511  5.86156477
   1.34160853  1.32613416  8.27659094
   5.89254766  3.74116032  5.86156477
   3.47522839  3.45975401  8.27659094
   5.89254766  5.86156477  3.74116032
   8.54252287  5.86156477  1.09118511
   5.87880356  8.52528409  1.07744101
   8.54252287  8.51153998  3.74116032
   8.24038465  3.43902210  3.43902210
   8.26111656  1.32613416  1.32613416
   6.12749671  1.32613416  3.45975401
   6.12749671  3.45975401  1.32613416
 


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


 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 :      2020     1956

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


 real space projection operators:
  total allocation   :      16158.81 KBytes
  max/ min on nodes  :       1377.41       1315.16


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


 total amount of memory used by VASP MPI-rank0   154731. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       5462. kBytes
   fftplans  :       9381. kBytes
   grid      :      24648. kBytes
   one-center:        155. kBytes
   wavefun   :      85085. kBytes
 
     INWAV:  cpu time    0.0001: real time    0.0004
 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          323
 Maximum index for augmentation-charges         1389 (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    0.0028: real time    0.0028


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


    POTLOK:  cpu time    0.3468: real time    0.3508
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time   20.0075: real time   20.1190
 BZINTS: Fermi energy: 25.698230;453.000000 electrons
         Band energy:1751.711141;  BLOECHL correction: -0.060124
       DOS:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time   20.3849: real time   20.5005

 eigenvalue-minimisations  :  5616
 total energy-change (2. order) : 0.5526130E+04  (-0.2107684E+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  =    -29613.58295092
  -Hartree energ DENC   =    -23158.19194882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.13619222
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      1751.71114099
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      5526.13047950 eV

  energy without entropy =     5526.13047950  energy(sigma->0) =     5526.13047950


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




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


     EDDAV:  cpu time   18.6870: real time   18.7925
 BZINTS: Fermi energy: 11.448450;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.021783
       DOS:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time   18.6903: real time   18.7959

 eigenvalue-minimisations  :  5168
 total energy-change (2. order) :-0.4864390E+04  (-0.4520981E+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  =    -29613.58295092
  -Hartree energ DENC   =    -23158.19194882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.13619222
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3112.67931783
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       661.74002069 eV

  energy without entropy =      661.74002069  energy(sigma->0) =      661.74002069


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




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


     EDDAV:  cpu time   20.1154: real time   20.2264
 BZINTS: Fermi energy:  9.217970;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.122382
       DOS:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   20.1184: real time   20.2293

 eigenvalue-minimisations  :  5704
 total energy-change (2. order) :-0.8965175E+03  (-0.8031766E+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  =    -29613.58295092
  -Hartree energ DENC   =    -23158.19194882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.13619222
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4009.19684409
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -234.77750557 eV

  energy without entropy =     -234.77750557  energy(sigma->0) =     -234.77750557


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




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


     EDDAV:  cpu time   21.3312: real time   21.4492
 BZINTS: Fermi energy:  9.023704;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.191247
       DOS:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time   21.3345: real time   21.4525

 eigenvalue-minimisations  :  6112
 total energy-change (2. order) :-0.8129370E+02  (-0.7943454E+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  =    -29613.58295092
  -Hartree energ DENC   =    -23158.19194882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.13619222
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4090.49053912
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.07120060 eV

  energy without entropy =     -316.07120060  energy(sigma->0) =     -316.07120060


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




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


     EDDAV:  cpu time   21.6456: real time   21.7674
 BZINTS: Fermi energy:  9.013036;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.190821
       DOS:  cpu time    0.0031: real time    0.0032
    CHARGE:  cpu time    0.6703: real time    0.6734
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time   22.3262: real time   22.4511

 eigenvalue-minimisations  :  6232
 total energy-change (2. order) :-0.1937090E+01  (-0.1925137E+01)
 number of electron     452.9999928 magnetization      82.7469173
 augmentation part      110.7241032 magnetization      64.6035741

 Broyden mixing:
  rms(total) = 0.10193E+02    rms(broyden)= 0.10193E+02
  rms(prec ) = 0.11863E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -23158.19194882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.13619222
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4092.42762915
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -318.00829063 eV

  energy without entropy =     -318.00829063  energy(sigma->0) =     -318.00829063


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




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


    POTLOK:  cpu time    0.3114: real time    0.3134
    SETDIJ:  cpu time    0.0275: real time    0.0276
     EDDAV:  cpu time   20.6547: real time   20.7652
 BZINTS: Fermi energy:  5.247236;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.118806
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6702: real time    0.6730
    MIXING:  cpu time    0.0056: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time   21.6726: real time   21.7881

 eigenvalue-minimisations  :  5824
 total energy-change (2. order) :-0.1412863E+03  (-0.5713091E+02)
 number of electron     452.9999896 magnetization      72.2295196
 augmentation part      169.0636496 magnetization      63.7663364

 Broyden mixing:
  rms(total) = 0.16163E+02    rms(broyden)= 0.16163E+02
  rms(prec ) = 0.19345E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1345
  0.1345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -21526.38468048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1650.47855726
  PAW double counting   =     49668.81016786   -52292.38429261
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -6019.23742104
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -459.29463787 eV

  energy without entropy =     -459.29463787  energy(sigma->0) =     -459.29463787


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




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


    POTLOK:  cpu time    0.3085: real time    0.3102
    SETDIJ:  cpu time    0.0277: real time    0.0278
     EDDAV:  cpu time   21.3284: real time   21.4419
 BZINTS: Fermi energy:  5.940149;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.203701
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6762: real time    0.6795
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time   22.3505: real time   22.4692

 eigenvalue-minimisations  :  6096
 total energy-change (2. order) : 0.1718040E+03  (-0.2688940E+02)
 number of electron     452.9999922 magnetization      49.2809133
 augmentation part      143.8561054 magnetization      45.1310835

 Broyden mixing:
  rms(total) = 0.60121E+01    rms(broyden)= 0.60099E+01
  rms(prec ) = 0.69670E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5959
  0.5959  0.5959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22450.67506765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1668.98416896
  PAW double counting   =     52999.56558103   -55818.61752481
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4746.17085107
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -287.49066240 eV

  energy without entropy =     -287.49066240  energy(sigma->0) =     -287.49066240


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




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


    POTLOK:  cpu time    0.3144: real time    0.3164
    SETDIJ:  cpu time    0.0280: real time    0.0281
     EDDAV:  cpu time   22.3317: real time   22.4533
 BZINTS: Fermi energy:  6.755570;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.360966
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6772: real time    0.6807
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time   23.3622: real time   23.4894

 eigenvalue-minimisations  :  6522
 total energy-change (2. order) :-0.1524676E+01  (-0.8693348E+01)
 number of electron     452.9999946 magnetization      24.9586773
 augmentation part      130.6890373 magnetization      23.5596910

 Broyden mixing:
  rms(total) = 0.30718E+01    rms(broyden)= 0.30697E+01
  rms(prec ) = 0.32844E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7667
  1.2051  0.4500  0.6451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22790.97024826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1670.20435140
  PAW double counting   =     58281.34561340   -61136.42848282
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4372.58960355
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -289.01533869 eV

  energy without entropy =     -289.01533869  energy(sigma->0) =     -289.01533869


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




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


    POTLOK:  cpu time    0.3301: real time    0.3322
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time   22.1454: real time   22.2668
 BZINTS: Fermi energy:  6.776474;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.016390
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6775: real time    0.6807
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time   23.1913: real time   23.3182

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) :-0.2246890E+02  (-0.5309499E+01)
 number of electron     452.9999885 magnetization      15.8254439
 augmentation part      129.1910513 magnetization      12.8445689

 Broyden mixing:
  rms(total) = 0.63110E+01    rms(broyden)= 0.63095E+01
  rms(prec ) = 0.91134E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6948
  1.4645  0.5241  0.4827  0.3078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22758.34708615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.65775927
  PAW double counting   =     62614.26208782   -65453.93051523
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4437.54951892
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -311.48424207 eV

  energy without entropy =     -311.48424207  energy(sigma->0) =     -311.48424207


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




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


    POTLOK:  cpu time    0.3150: real time    0.3169
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time   20.8350: real time   20.9491
 BZINTS: Fermi energy:  6.737358;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.360951
       DOS:  cpu time    0.0028: real time    0.0028
    CHARGE:  cpu time    0.6899: real time    0.6933
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time   21.8776: real time   21.9972

 eigenvalue-minimisations  :  5960
 total energy-change (2. order) : 0.1296387E+02  (-0.3140280E+01)
 number of electron     452.9999946 magnetization      12.8228981
 augmentation part      133.6736472 magnetization      10.5964411

 Broyden mixing:
  rms(total) = 0.21483E+01    rms(broyden)= 0.21453E+01
  rms(prec ) = 0.29040E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6794
  1.5553  0.6766  0.5086  0.5086  0.1479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22735.59359915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.10682435
  PAW double counting   =     64175.81034534   -67012.79325639
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4448.47372209
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -298.52037678 eV

  energy without entropy =     -298.52037678  energy(sigma->0) =     -298.52037678


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




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


    POTLOK:  cpu time    0.3216: real time    0.3238
    SETDIJ:  cpu time    0.0277: real time    0.0279
     EDDAV:  cpu time   21.7992: real time   21.9224
 BZINTS: Fermi energy:  6.776006;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.096466
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.7029: real time    0.7064
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   22.8630: real time   22.9919

 eigenvalue-minimisations  :  6336
 total energy-change (2. order) :-0.2944760E+01  (-0.1606771E+01)
 number of electron     452.9999943 magnetization      11.1264200
 augmentation part      132.2727536 magnetization       9.5301987

 Broyden mixing:
  rms(total) = 0.24719E+01    rms(broyden)= 0.24704E+01
  rms(prec ) = 0.35525E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6201
  1.5696  0.7302  0.5130  0.5130  0.2499  0.1449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22773.12218121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.50782989
  PAW double counting   =     64120.64234916   -66965.20300787
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4406.71315765
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -301.46513654 eV

  energy without entropy =     -301.46513654  energy(sigma->0) =     -301.46513654


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




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


    POTLOK:  cpu time    0.3201: real time    0.3222
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time   20.7140: real time   20.8254
 BZINTS: Fermi energy:  6.940997;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.486696
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7009: real time    0.7042
    MIXING:  cpu time    0.0104: real time    0.0105
    --------------------------------------------
      LOOP:  cpu time   21.7757: real time   21.8927

 eigenvalue-minimisations  :  5952
 total energy-change (2. order) : 0.2617976E+01  (-0.9533216E+00)
 number of electron     452.9999937 magnetization       8.5030377
 augmentation part      132.1741281 magnetization       6.9443935

 Broyden mixing:
  rms(total) = 0.82855E+00    rms(broyden)= 0.82699E+00
  rms(prec ) = 0.10495E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6687
  1.3836  1.3836  0.5350  0.5350  0.5280  0.1670  0.1488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22786.85393511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.79388893
  PAW double counting   =     64015.72335143   -66863.41488696
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4387.51861039
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -298.84716096 eV

  energy without entropy =     -298.84716096  energy(sigma->0) =     -298.84716096


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




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


    POTLOK:  cpu time    0.3383: real time    0.3406
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time   21.0377: real time   21.1525
 BZINTS: Fermi energy:  6.910096;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.399577
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7025: real time    0.7059
    MIXING:  cpu time    0.0096: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time   22.1177: real time   22.2384

 eigenvalue-minimisations  :  6056
 total energy-change (2. order) :-0.6173010E+00  (-0.3102119E+00)
 number of electron     452.9999934 magnetization       7.3213145
 augmentation part      132.1822504 magnetization       6.1854232

 Broyden mixing:
  rms(total) = 0.95729E+00    rms(broyden)= 0.95689E+00
  rms(prec ) = 0.12897E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6309
  1.4454  1.4454  0.5465  0.5465  0.5041  0.2586  0.1502  0.1502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22791.16148818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.85750954
  PAW double counting   =     63782.02720484   -66629.27428626
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4384.33643303
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.46446194 eV

  energy without entropy =     -299.46446194  energy(sigma->0) =     -299.46446194


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




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


    POTLOK:  cpu time    0.3312: real time    0.3334
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time   20.6511: real time   20.7636
 BZINTS: Fermi energy:  6.937578;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.496490
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6998: real time    0.7033
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   21.7207: real time   21.8391

 eigenvalue-minimisations  :  5920
 total energy-change (2. order) : 0.1576474E+00  (-0.1726047E+00)
 number of electron     452.9999942 magnetization       4.7759417
 augmentation part      132.2576282 magnetization       3.6617875

 Broyden mixing:
  rms(total) = 0.49615E+00    rms(broyden)= 0.49568E+00
  rms(prec ) = 0.62128E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6953
  1.6885  1.6885  0.7003  0.7003  0.5042  0.5042  0.1699  0.1561  0.1455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22793.39556119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.91791782
  PAW double counting   =     63671.90862212   -66518.65652863
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4382.50429584
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.30681458 eV

  energy without entropy =     -299.30681458  energy(sigma->0) =     -299.30681458


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




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


    POTLOK:  cpu time    0.3267: real time    0.3287
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time   20.7673: real time   20.8774
 BZINTS: Fermi energy:  6.929444;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.431371
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7008: real time    0.7040
    MIXING:  cpu time    0.0094: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time   21.8344: real time   21.9500

 eigenvalue-minimisations  :  5952
 total energy-change (2. order) :-0.3030857E+00  (-0.8554645E-01)
 number of electron     452.9999934 magnetization       3.3585448
 augmentation part      132.2652246 magnetization       2.4712527

 Broyden mixing:
  rms(total) = 0.70860E+00    rms(broyden)= 0.70835E+00
  rms(prec ) = 0.99833E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6793
  1.7817  1.7817  0.7594  0.7594  0.5094  0.5094  0.2031  0.1939  0.1474  0.1474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22803.12552421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.18763185
  PAW double counting   =     63431.59568446   -66277.26915773
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4374.42156575
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.60990024 eV

  energy without entropy =     -299.60990024  energy(sigma->0) =     -299.60990024


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




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


    POTLOK:  cpu time    0.3249: real time    0.3270
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time   20.5227: real time   20.6415
 BZINTS: Fermi energy:  6.961496;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.507642
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6997: real time    0.7031
    MIXING:  cpu time    0.0097: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time   21.5872: real time   21.7116

 eigenvalue-minimisations  :  5928
 total energy-change (2. order) : 0.1731467E+00  (-0.6442302E-01)
 number of electron     452.9999939 magnetization       1.9808602
 augmentation part      132.1940884 magnetization       1.3759468

 Broyden mixing:
  rms(total) = 0.22002E+00    rms(broyden)= 0.21952E+00
  rms(prec ) = 0.26410E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7140
  2.2835  1.5209  1.0903  0.7649  0.5160  0.5160  0.5134  0.1894  0.1634  0.1481
  0.1481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22809.72943198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37624879
  PAW double counting   =     63337.31265696   -66182.40750179
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4368.41175664
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.43675351 eV

  energy without entropy =     -299.43675351  energy(sigma->0) =     -299.43675351


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




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


    POTLOK:  cpu time    0.3092: real time    0.3111
    SETDIJ:  cpu time    0.0271: real time    0.0273
     EDDAV:  cpu time   19.7559: real time   19.8630
 BZINTS: Fermi energy:  6.972072;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.517522
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6937: real time    0.6969
    MIXING:  cpu time    0.0094: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time   20.7985: real time   20.9109

 eigenvalue-minimisations  :  5592
 total energy-change (2. order) :-0.2286137E-01  (-0.8997807E-02)
 number of electron     452.9999938 magnetization       1.6718834
 augmentation part      132.0997093 magnetization       1.2420737

 Broyden mixing:
  rms(total) = 0.11761E+00    rms(broyden)= 0.11754E+00
  rms(prec ) = 0.14488E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7446
  2.5044  1.2761  1.2761  0.9964  0.5941  0.5941  0.5223  0.5223  0.1864  0.1682
  0.1476  0.1476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22814.94418848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45815756
  PAW double counting   =     63396.95070784   -66241.25032382
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4364.09699914
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.45961489 eV

  energy without entropy =     -299.45961489  energy(sigma->0) =     -299.45961489


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




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


    POTLOK:  cpu time    0.3082: real time    0.3100
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time   21.9201: real time   22.0380
 BZINTS: Fermi energy:  6.973566;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.521026
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7112: real time    0.7148
    MIXING:  cpu time    0.0105: real time    0.0106
    --------------------------------------------
      LOOP:  cpu time   22.9800: real time   23.1036

 eigenvalue-minimisations  :  6440
 total energy-change (2. order) :-0.6647950E-02  (-0.1577019E-02)
 number of electron     452.9999938 magnetization       1.3601129
 augmentation part      132.0715406 magnetization       0.9949078

 Broyden mixing:
  rms(total) = 0.87101E-01    rms(broyden)= 0.87031E-01
  rms(prec ) = 0.10238E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8293
  2.7977  1.5967  1.5967  1.1018  0.7398  0.7398  0.5160  0.5160  0.5266  0.1867
  0.1676  0.1476  0.1476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22815.10176768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.42742878
  PAW double counting   =     63441.09199484   -66285.09758039
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4364.20936953
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.46626284 eV

  energy without entropy =     -299.46626284  energy(sigma->0) =     -299.46626284


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




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


    POTLOK:  cpu time    0.3189: real time    0.3207
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time   22.8490: real time   22.9749
 BZINTS: Fermi energy:  6.975495;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523987
       DOS:  cpu time    0.0032: real time    0.0033
    CHARGE:  cpu time    0.7156: real time    0.7192
    MIXING:  cpu time    0.0111: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time   23.9252: real time   24.0568

 eigenvalue-minimisations  :  6776
 total energy-change (2. order) :-0.5711962E-02  (-0.4419287E-03)
 number of electron     452.9999938 magnetization       1.0553880
 augmentation part      132.0462507 magnetization       0.7575537

 Broyden mixing:
  rms(total) = 0.58781E-01    rms(broyden)= 0.58682E-01
  rms(prec ) = 0.68023E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8846
  3.2458  1.7615  1.7615  1.0915  0.8478  0.8478  0.5245  0.5245  0.5650  0.5650
  0.1867  0.1676  0.1476  0.1476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22815.56071249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.42270669
  PAW double counting   =     63435.83725082   -66279.58014474
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4364.01410622
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.47197480 eV

  energy without entropy =     -299.47197480  energy(sigma->0) =     -299.47197480


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




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


    POTLOK:  cpu time    0.3184: real time    0.3204
    SETDIJ:  cpu time    0.0277: real time    0.0278
     EDDAV:  cpu time   22.1817: real time   22.3037
 BZINTS: Fermi energy:  6.978436;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.525863
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7142: real time    0.7177
    MIXING:  cpu time    0.0117: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time   23.2568: real time   23.3846

 eigenvalue-minimisations  :  6544
 total energy-change (2. order) :-0.3586865E-02  (-0.2841483E-03)
 number of electron     452.9999938 magnetization       0.8185406
 augmentation part      132.0160650 magnetization       0.5755144

 Broyden mixing:
  rms(total) = 0.37961E-01    rms(broyden)= 0.37854E-01
  rms(prec ) = 0.45230E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9266
  3.4919  1.7436  1.7436  1.4158  0.9758  0.9758  0.6566  0.6566  0.5198  0.5198
  0.5507  0.1867  0.1676  0.1476  0.1476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22816.56177258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.44516308
  PAW double counting   =     63397.72236848   -66241.34547943
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4363.15887236
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.47556167 eV

  energy without entropy =     -299.47556167  energy(sigma->0) =     -299.47556167


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




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


    POTLOK:  cpu time    0.3155: real time    0.3174
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   23.4901: real time   23.6176
 BZINTS: Fermi energy:  6.980070;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526457
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7137: real time    0.7174
    MIXING:  cpu time    0.0113: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time   24.5611: real time   24.6944

 eigenvalue-minimisations  :  6960
 total energy-change (2. order) :-0.1374265E-02  (-0.1224977E-03)
 number of electron     452.9999938 magnetization       0.6274724
 augmentation part      131.9988016 magnetization       0.4223509

 Broyden mixing:
  rms(total) = 0.21412E-01    rms(broyden)= 0.21322E-01
  rms(prec ) = 0.24314E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9657
  3.7885  1.9200  1.9200  1.4817  0.9150  0.9150  0.8817  0.7962  0.5211  0.5211
  0.5709  0.5709  0.1867  0.1676  0.1476  0.1476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22817.16063923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.46577176
  PAW double counting   =     63366.56152607   -66210.24435090
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.52227477
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.47693593 eV

  energy without entropy =     -299.47693593  energy(sigma->0) =     -299.47693593


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




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


    POTLOK:  cpu time    0.3203: real time    0.3223
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   22.2847: real time   22.4033
 BZINTS: Fermi energy:  6.980806;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527436
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7131: real time    0.7164
    MIXING:  cpu time    0.0114: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time   23.3600: real time   23.4841

 eigenvalue-minimisations  :  6536
 total energy-change (2. order) :-0.1460643E-02  (-0.5137702E-04)
 number of electron     452.9999938 magnetization       0.5011525
 augmentation part      131.9932850 magnetization       0.3323694

 Broyden mixing:
  rms(total) = 0.14233E-01    rms(broyden)= 0.14137E-01
  rms(prec ) = 0.16468E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9958
  4.0568  2.1221  2.1221  1.2116  1.2116  0.9285  0.9285  0.8739  0.5208  0.5208
  0.6135  0.6135  0.5548  0.1867  0.1676  0.1476  0.1476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22817.32872405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.47045454
  PAW double counting   =     63354.41509512   -66198.13704241
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.32121091
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.47839657 eV

  energy without entropy =     -299.47839657  energy(sigma->0) =     -299.47839657


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




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


    POTLOK:  cpu time    0.3178: real time    0.3198
    SETDIJ:  cpu time    0.0272: real time    0.0274
     EDDAV:  cpu time   22.0661: real time   22.1870
 BZINTS: Fermi energy:  6.981156;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.528110
       DOS:  cpu time    0.0032: real time    0.0033
    CHARGE:  cpu time    0.7190: real time    0.7227
    MIXING:  cpu time    0.0124: real time    0.0124
    --------------------------------------------
      LOOP:  cpu time   23.1458: real time   23.2725

 eigenvalue-minimisations  :  6480
 total energy-change (2. order) :-0.8995698E-03  (-0.3574723E-04)
 number of electron     452.9999938 magnetization       0.4038202
 augmentation part      131.9887757 magnetization       0.2627321

 Broyden mixing:
  rms(total) = 0.10657E-01    rms(broyden)= 0.10584E-01
  rms(prec ) = 0.12068E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0437
  4.4201  2.3731  2.3731  1.1993  1.1993  1.0908  0.9684  0.9684  0.5208  0.5208
  0.6771  0.6771  0.5739  0.5739  0.1867  0.1676  0.1476  0.1476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22817.35617689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.47015462
  PAW double counting   =     63349.91918469   -66193.68028762
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.25520209
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.47929614 eV

  energy without entropy =     -299.47929614  energy(sigma->0) =     -299.47929614


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




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


    POTLOK:  cpu time    0.3187: real time    0.3207
    SETDIJ:  cpu time    0.0275: real time    0.0276
     EDDAV:  cpu time   21.8421: real time   21.9617
 BZINTS: Fermi energy:  6.981041;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.528685
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7153: real time    0.7188
    MIXING:  cpu time    0.0137: real time    0.0138
    --------------------------------------------
      LOOP:  cpu time   22.9204: real time   23.0457

 eigenvalue-minimisations  :  6392
 total energy-change (2. order) :-0.7130818E-03  (-0.2504432E-04)
 number of electron     452.9999938 magnetization       0.2846801
 augmentation part      131.9898568 magnetization       0.1664894

 Broyden mixing:
  rms(total) = 0.82491E-02    rms(broyden)= 0.81905E-02
  rms(prec ) = 0.93320E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1708
  5.5911  3.0748  2.3263  1.5556  1.4483  1.4483  0.9369  0.9369  0.7444  0.7444
  0.5210  0.5210  0.5970  0.5970  0.5531  0.1867  0.1676  0.1476  0.1476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22817.25008763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.46549882
  PAW double counting   =     63350.41957204   -66194.19300309
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.34502051
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.48000922 eV

  energy without entropy =     -299.48000922  energy(sigma->0) =     -299.48000922


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




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


    POTLOK:  cpu time    0.3196: real time    0.3216
    SETDIJ:  cpu time    0.0273: real time    0.0275
     EDDAV:  cpu time   20.8058: real time   20.9180
 BZINTS: Fermi energy:  6.981113;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.529548
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7105: real time    0.7140
    MIXING:  cpu time    0.0137: real time    0.0137
    --------------------------------------------
      LOOP:  cpu time   21.8800: real time   21.9979

 eigenvalue-minimisations  :  6040
 total energy-change (2. order) :-0.9052297E-03  (-0.5389078E-04)
 number of electron     452.9999938 magnetization       0.2141692
 augmentation part      131.9884588 magnetization       0.1286350

 Broyden mixing:
  rms(total) = 0.57476E-02    rms(broyden)= 0.56112E-02
  rms(prec ) = 0.63367E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2805
  7.0170  3.7848  2.2969  1.6861  1.4965  1.4965  1.0052  1.0052  0.8023  0.8023
  0.7717  0.5210  0.5210  0.5997  0.5997  0.5554  0.1867  0.1676  0.1476  0.1476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22817.17200601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.46080989
  PAW double counting   =     63350.36442908   -66194.15755261
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.39962595
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.48091445 eV

  energy without entropy =     -299.48091445  energy(sigma->0) =     -299.48091445


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




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


    POTLOK:  cpu time    0.3165: real time    0.3184
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time   22.3475: real time   22.4717
 BZINTS: Fermi energy:  6.981065;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.530160
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7171: real time    0.7210
    MIXING:  cpu time    0.0144: real time    0.0144
    --------------------------------------------
      LOOP:  cpu time   23.4257: real time   23.5559

 eigenvalue-minimisations  :  6584
 total energy-change (2. order) :-0.6198821E-03  (-0.4613142E-04)
 number of electron     452.9999938 magnetization       0.1605861
 augmentation part      131.9896578 magnetization       0.0933756

 Broyden mixing:
  rms(total) = 0.39838E-02    rms(broyden)= 0.38692E-02
  rms(prec ) = 0.43208E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3655
  8.9121  4.0374  2.3201  1.8922  1.5028  1.5028  1.1625  0.9160  0.9160  0.1476
  0.1476  0.1867  0.1676  0.5210  0.5210  0.7330  0.7330  0.5943  0.5943  0.6200
  0.5477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22817.11542834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45776335
  PAW double counting   =     63350.09371793   -66193.88437996
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.45623845
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.48153434 eV

  energy without entropy =     -299.48153434  energy(sigma->0) =     -299.48153434


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




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


    POTLOK:  cpu time    0.3199: real time    0.3219
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time   21.0223: real time   21.1387
 BZINTS: Fermi energy:  6.981033;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.530590
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7167: real time    0.7204
    MIXING:  cpu time    0.0141: real time    0.0142
    --------------------------------------------
      LOOP:  cpu time   22.1031: real time   22.2253

 eigenvalue-minimisations  :  6104
 total energy-change (2. order) :-0.4173150E-03  (-0.3283681E-04)
 number of electron     452.9999938 magnetization       0.1243584
 augmentation part      131.9903422 magnetization       0.0720153

 Broyden mixing:
  rms(total) = 0.25856E-02    rms(broyden)= 0.24626E-02
  rms(prec ) = 0.26631E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4663
 10.7833  4.3346  2.4128  2.2708  1.5206  1.5206  0.9679  0.9679  0.9571  0.9571
  0.7243  0.7243  0.5210  0.5210  0.6439  0.6120  0.6120  0.5581  0.1867  0.1476
  0.1476  0.1676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22817.09397183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45653297
  PAW double counting   =     63348.40874673   -66192.19220244
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.48408822
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.48195165 eV

  energy without entropy =     -299.48195165  energy(sigma->0) =     -299.48195165


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




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


    POTLOK:  cpu time    0.3208: real time    0.3228
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time   21.0034: real time   21.1172
 BZINTS: Fermi energy:  6.981111;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.530992
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7177: real time    0.7211
    MIXING:  cpu time    0.0148: real time    0.0149
    --------------------------------------------
      LOOP:  cpu time   22.0869: real time   22.2062

 eigenvalue-minimisations  :  6088
 total energy-change (2. order) :-0.3681412E-03  (-0.3404371E-04)
 number of electron     452.9999938 magnetization       0.1171242
 augmentation part      131.9900078 magnetization       0.0765788

 Broyden mixing:
  rms(total) = 0.18310E-02    rms(broyden)= 0.16896E-02
  rms(prec ) = 0.18484E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5436
 12.0514  4.8530  2.5881  2.0736  1.5350  1.5350  1.2635  1.1789  1.1789  0.8707
  0.8707  0.1476  0.1476  0.1676  0.1867  0.7195  0.7195  0.5210  0.5210  0.6040
  0.6040  0.5558  0.6110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22817.11219380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45646837
  PAW double counting   =     63346.77793235   -66190.55143062
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.47612723
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.48231979 eV

  energy without entropy =     -299.48231979  energy(sigma->0) =     -299.48231979


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




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


    POTLOK:  cpu time    0.3232: real time    0.3252
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time   19.2315: real time   19.3376
 BZINTS: Fermi energy:  6.981132;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.531182
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7035: real time    0.7071
    MIXING:  cpu time    0.0150: real time    0.0151
    --------------------------------------------
      LOOP:  cpu time   20.3028: real time   20.4146

 eigenvalue-minimisations  :  5552
 total energy-change (2. order) :-0.1780059E-03  (-0.1440711E-04)
 number of electron     452.9999938 magnetization       0.0997830
 augmentation part      131.9900118 magnetization       0.0619902

 Broyden mixing:
  rms(total) = 0.15352E-02    rms(broyden)= 0.14812E-02
  rms(prec ) = 0.16765E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5568
 12.7487  4.9166  2.6831  1.9048  1.9048  1.4404  1.4404  1.2533  1.2533  0.8864
  0.8864  0.1476  0.1476  0.1676  0.1867  0.7125  0.7125  0.5210  0.5210  0.6029
  0.6029  0.5565  0.5829  0.5829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22817.11793328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45652240
  PAW double counting   =     63347.22427812   -66190.99477870
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.47361748
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.48249780 eV

  energy without entropy =     -299.48249780  energy(sigma->0) =     -299.48249780


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




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


    POTLOK:  cpu time    0.3129: real time    0.3148
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time   13.6277: real time   13.7044
 BZINTS: Fermi energy:  6.981150;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.531308
       DOS:  cpu time    0.0027: real time    0.0027
    CHARGE:  cpu time    0.7021: real time    0.7057
    MIXING:  cpu time    0.0147: real time    0.0148
    --------------------------------------------
      LOOP:  cpu time   14.6870: real time   14.7695

 eigenvalue-minimisations  :  3688
 total energy-change (2. order) :-0.1112077E-03  (-0.5826336E-05)
 number of electron     452.9999938 magnetization       0.0975105
 augmentation part      131.9897767 magnetization       0.0641779

 Broyden mixing:
  rms(total) = 0.89105E-03    rms(broyden)= 0.83951E-03
  rms(prec ) = 0.95023E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5789
 13.1824  5.0080  2.9049  2.1329  2.1329  1.4753  1.4753  1.2527  1.2527  0.9269
  0.9269  0.1476  0.1476  0.1676  0.1867  0.7581  0.7581  0.5210  0.5210  0.6147
  0.6147  0.6055  0.6055  0.5537  0.6001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22817.12411285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45661565
  PAW double counting   =     63346.91544348   -66190.68379458
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.46979185
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.48260901 eV

  energy without entropy =     -299.48260901  energy(sigma->0) =     -299.48260901


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




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


    POTLOK:  cpu time    0.3153: real time    0.3174
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time   11.9891: real time   12.0541
 BZINTS: Fermi energy:  6.981186;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.531368
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6847: real time    0.6886
    MIXING:  cpu time    0.0146: real time    0.0147
    --------------------------------------------
      LOOP:  cpu time   13.0338: real time   13.1049

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.5283677E-04  (-0.2684420E-05)
 number of electron     452.9999938 magnetization       0.0904672
 augmentation part      131.9893374 magnetization       0.0580383

 Broyden mixing:
  rms(total) = 0.47495E-03    rms(broyden)= 0.44650E-03
  rms(prec ) = 0.50250E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5875
 13.8480  5.0376  2.8384  2.2877  2.2877  1.4781  1.4781  1.2344  1.2344  0.9721
  0.9721  0.1476  0.1476  0.1676  0.1867  0.8033  0.8033  0.5210  0.5210  0.6802
  0.6802  0.6031  0.6031  0.5547  0.5935  0.5935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22817.13817168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45704091
  PAW double counting   =     63346.84432575   -66190.61249024
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.45639772
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.48266184 eV

  energy without entropy =     -299.48266184  energy(sigma->0) =     -299.48266184


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




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


    POTLOK:  cpu time    0.2763: real time    0.2781
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time   10.3228: real time   10.3865
 BZINTS: Fermi energy:  6.981184;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.531437
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6768: real time    0.6804
    MIXING:  cpu time    0.0151: real time    0.0152
    --------------------------------------------
      LOOP:  cpu time   11.3201: real time   11.3895

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.5718388E-04  (-0.1616876E-05)
 number of electron     452.9999938 magnetization       0.0926573
 augmentation part      131.9894733 magnetization       0.0624903

 Broyden mixing:
  rms(total) = 0.34664E-03    rms(broyden)= 0.31631E-03
  rms(prec ) = 0.34365E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5696
 13.7865  5.1348  3.1289  2.2869  2.2869  1.4613  1.4613  1.2708  1.2708  1.0116
  1.0116  0.1476  0.1476  0.1676  0.1867  0.8369  0.8369  0.5210  0.5210  0.6841
  0.6841  0.6588  0.6195  0.6195  0.5582  0.5850  0.4939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22817.13518043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45686589
  PAW double counting   =     63346.82009227   -66190.58727675
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.46025115
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.48271903 eV

  energy without entropy =     -299.48271903  energy(sigma->0) =     -299.48271903


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




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


    POTLOK:  cpu time    0.2841: real time    0.2859
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    9.6624: real time    9.7198
 BZINTS: Fermi energy:  6.981197;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.531425
       DOS:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    9.9759: real time   10.0352

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.9990996E-05  (-0.3122700E-06)
 number of electron     452.9999938 magnetization       0.0926573
 augmentation part      131.9894733 magnetization       0.0624903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29613.58295092
  -Hartree energ DENC   =    -22817.14127191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45710476
  PAW double counting   =     63346.76270621   -66190.53038058
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.45389865
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.48270904 eV

  energy without entropy =     -299.48270904  energy(sigma->0) =     -299.48270904


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




 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 -74.4921       2 -74.3699       3 -74.4921       4 -74.4921       5 -74.3699
       6 -74.3699       7 -74.4043       8 -66.6133       9 -66.5711      10 -66.5739
      11 -66.5484      12 -66.5128      13 -66.5711      14 -66.6133      15 -66.5711
      16 -66.5739      17 -66.6133      18 -66.6133      19 -66.5128      20 -66.6133
      21 -66.6133      22 -66.5739      23 -66.5128      24 -85.4637      25 -85.6186
      26 -85.0102      27 -85.6186      28 -85.4637      29 -85.6186      30 -85.4637
      31 -85.0988      32 -85.4251      33 -85.6040      34 -85.4251      35 -85.5687
      36 -85.5357      37 -85.2106      38 -85.4294      39 -85.6040      40 -85.5357
      41 -85.5687      42 -85.4251      43 -85.2106      44 -85.4294      45 -85.6040
      46 -85.4251      47 -85.6040      48 -85.4251      49 -85.4294      50 -85.5357
      51 -85.4251      52 -85.2106      53 -85.5687      54 -85.6040      55 -85.6040
 
 
 
 E-fermi :   6.9812     XC(G=0): -10.6654     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6774      1.00000
      2     -51.6769      1.00000
      3     -51.6769      1.00000
      4     -51.6760      1.00000
      5     -51.6760      1.00000
      6     -51.6756      1.00000
      7     -51.6329      1.00000
      8     -51.6325      1.00000
      9     -51.6325      1.00000
     10     -51.6300      1.00000
     11     -51.6300      1.00000
     12     -51.6296      1.00000
     13     -51.6272      1.00000
     14     -51.6234      1.00000
     15     -51.6234      1.00000
     16     -51.6106      1.00000
     17     -51.6106      1.00000
     18     -51.6103      1.00000
     19     -51.6091      1.00000
     20     -51.6076      1.00000
     21     -51.6076      1.00000
     22     -51.6066      1.00000
     23     -51.6064      1.00000
     24     -51.6064      1.00000
     25     -51.6062      1.00000
     26     -51.6062      1.00000
     27     -51.6053      1.00000
     28     -51.6048      1.00000
     29     -51.6048      1.00000
     30     -51.6048      1.00000
     31     -51.5972      1.00000
     32     -51.5972      1.00000
     33     -51.5860      1.00000
     34     -51.5796      1.00000
     35     -51.5794      1.00000
     36     -51.5794      1.00000
     37     -51.5770      1.00000
     38     -51.5770      1.00000
     39     -51.5770      1.00000
     40     -51.5689      1.00000
     41     -51.5689      1.00000
     42     -51.5689      1.00000
     43     -51.5607      1.00000
     44     -51.5602      1.00000
     45     -51.5602      1.00000
     46     -51.4744      1.00000
     47     -51.4744      1.00000
     48     -51.4744      1.00000
     49      -8.7788      1.00000
     50      -7.9505      1.00000
     51      -7.9472      1.00000
     52      -7.9472      1.00000
     53      -7.8552      1.00000
     54      -7.8552      1.00000
     55      -7.7673      1.00000
     56      -7.1700      1.00000
     57      -6.9528      1.00000
     58      -6.9528      1.00000
     59      -6.9035      1.00000
     60      -6.8446      1.00000
     61      -6.8446      1.00000
     62      -6.7781      1.00000
     63      -6.7781      1.00000
     64      -6.7659      1.00000
     65      -6.7375      1.00000
     66      -6.7375      1.00000
     67      -6.5618      1.00000
     68      -6.5121      1.00000
     69      -6.5121      1.00000
     70      -6.4476      1.00000
     71      -6.3344      1.00000
     72      -6.3344      1.00000
     73      -6.2063      1.00000
     74      -6.2063      1.00000
     75      -6.1810      1.00000
     76      -6.1744      1.00000
     77      -5.9595      1.00000
     78      -5.9348      1.00000
     79      -5.9348      1.00000
     80      -5.7257      1.00000
     81      -1.5645      1.00000
     82      -0.7884      1.00000
     83      -0.4059      1.00000
     84      -0.2321      1.00000
     85      -0.2321      1.00000
     86       0.0066      1.00000
     87       0.0066      1.00000
     88       0.1112      1.00000
     89       0.1585      1.00000
     90       0.1585      1.00000
     91       0.4369      1.00000
     92       0.4369      1.00000
     93       0.4919      1.00000
     94       0.5638      1.00000
     95       0.5638      1.00000
     96       0.8827      1.00000
     97       0.9549      1.00000
     98       0.9549      1.00000
     99       1.0188      1.00000
    100       1.0188      1.00000
    101       1.0492      1.00000
    102       1.1305      1.00000
    103       1.1821      1.00000
    104       1.1821      1.00000
    105       1.3870      1.00000
    106       1.6689      1.00000
    107       1.6689      1.00000
    108       1.7592      1.00000
    109       1.8082      1.00000
    110       1.8082      1.00000
    111       1.8848      1.00000
    112       1.9226      1.00000
    113       1.9243      1.00000
    114       1.9243      1.00000
    115       1.9335      1.00000
    116       1.9425      1.00000
    117       1.9425      1.00000
    118       1.9989      1.00000
    119       1.9989      1.00000
    120       2.0106      1.00000
    121       2.0651      1.00000
    122       2.0651      1.00000
    123       2.0818      1.00000
    124       2.1482      1.00000
    125       2.1482      1.00000
    126       2.1499      1.00000
    127       2.2578      1.00000
    128       2.2646      1.00000
    129       2.2646      1.00000
    130       2.3642      1.00000
    131       2.3642      1.00000
    132       2.4951      1.00000
    133       2.4951      1.00000
    134       2.4995      1.00000
    135       2.4995      1.00000
    136       2.8014      1.00000
    137       2.8691      1.00000
    138       2.8865      1.00000
    139       2.8865      1.00000
    140       2.9374      1.00000
    141       2.9675      1.00000
    142       2.9675      1.00000
    143       2.9949      1.00000
    144       3.0085      1.00000
    145       3.0091      1.00000
    146       3.0091      1.00000
    147       3.0353      1.00000
    148       3.0353      1.00000
    149       3.1074      1.00000
    150       3.1074      1.00000
    151       3.2090      1.00000
    152       3.2314      1.00000
    153       3.2314      1.00000
    154       3.2893      1.00000
    155       3.4257      1.00000
    156       3.4257      1.00000
    157       3.5460      1.00000
    158       3.6365      1.00000
    159       3.8963      1.00000
    160       3.9632      1.00000
    161       3.9632      1.00000
    162       4.0601      1.00000
    163       4.0601      1.00000
    164       4.1833      1.00000
    165       4.1930      1.00000
    166       4.1930      1.00000
    167       4.2632      1.00000
    168       4.4422      1.00000
    169       4.5078      1.00000
    170       4.5078      1.00000
    171       4.6406      1.00000
    172       4.7305      1.00000
    173       4.7305      1.00000
    174       4.7800      1.00000
    175       4.7800      1.00000
    176       4.8977      1.00000
    177       5.1121      1.00000
    178       5.1121      1.00000
    179       5.1605      1.00000
    180       5.1605      1.00000
    181       5.2305      1.00000
    182       5.2891      1.00000
    183       5.3041      1.00000
    184       5.3041      1.00000
    185       5.3332      1.00000
    186       5.5681      1.00000
    187       5.5960      1.00000
    188       5.5960      1.00000
    189       5.6105      1.00000
    190       5.6171      1.00000
    191       5.6171      1.00000
    192       5.6200      1.00000
    193       5.6282      1.00000
    194       5.6282      1.00000
    195       5.6431      1.00000
    196       5.6475      1.00000
    197       5.6475      1.00000
    198       5.6687      1.00000
    199       5.6687      1.00000
    200       5.6725      1.00000
    201       5.6837      1.00000
    202       5.7010      1.00000
    203       5.7010      1.00000
    204       5.7533      1.00000
    205       5.7533      1.00000
    206       5.7578      1.00000
    207       5.7677      1.00000
    208       5.8127      1.00000
    209       5.8127      1.00000
    210       5.8867      1.00000
    211       5.8867      1.00000
    212       5.9702      1.00000
    213       5.9847      1.00000
    214       5.9847      1.00000
    215       6.0905      1.00000
    216       6.1176      1.00000
    217       6.1176      1.00000
    218       6.1235      1.00000
    219       6.2408      1.00000
    220       6.2408      1.00000
    221       6.2866      1.00000
    222       6.3398      1.00000
    223       6.3536      1.00000
    224       6.3536      1.00000
    225       6.4415      1.14443
    226       6.5423      1.20485
    227       6.5872      1.19858
    228       6.5872      1.18392
    229       6.6210      0.87091
    230       6.6210      0.79675
    231       6.7194      0.49166
    232       6.7837      0.31965
    233       6.7837      0.24133
    234       6.9367      0.01345
    235       6.9367      0.01149
    236       6.9658      0.00107
    237       7.9770      0.00000
    238       7.9794      0.00000
    239       7.9794      0.00000
    240       7.9878      0.00000
    241       7.9878      0.00000
    242       8.0689      0.00000
    243       8.0878      0.00000
    244       8.0878      0.00000
    245       8.0889      0.00000
    246       8.1276      0.00000
    247       8.1809      0.00000
    248       8.1809      0.00000
    249       8.2031      0.00000
    250       8.2031      0.00000
    251       8.2125      0.00000
    252       8.3795      0.00000
    253       8.3795      0.00000
    254       8.4351      0.00000
    255       8.4532      0.00000
    256       8.4532      0.00000
    257       8.6017      0.00000
    258       9.0688      0.00000
    259       9.2644      0.00000
    260       9.2644      0.00000
    261       9.8072      0.00000
    262      10.8247      0.00000
    263      10.8247      0.00000
    264      10.8293      0.00000
    265      11.0152      0.00000
    266      11.0152      0.00000
    267      11.1693      0.00000
    268      11.2066      0.00000
    269      11.2066      0.00000
    270      11.4134      0.00000
    271      11.5028      0.00000
    272      11.5028      0.00000
    273      11.6501      0.00000
    274      11.6501      0.00000
    275      11.7334      0.00000
    276      11.8628      0.00000
    277      11.9946      0.00000
    278      12.1993      0.00000
    279      12.1993      0.00000
    280      12.2756      0.00000
    281      12.2756      0.00000
    282      12.4116      0.00000
    283      12.5747      0.00000
    284      12.6138      0.00000
    285      12.6138      0.00000
    286      12.6975      0.00000
    287      12.7561      0.00000
    288      12.7561      0.00000
    289      12.9365      0.00000
    290      12.9786      0.00000
    291      12.9786      0.00000
    292      12.9857      0.00000
    293      12.9857      0.00000
    294      13.0228      0.00000
    295      13.0445      0.00000
    296      13.0801      0.00000
    297      13.0801      0.00000
    298      13.1748      0.00000
    299      13.1748      0.00000
    300      13.3218      0.00000
    301      13.3218      0.00000
    302      13.3607      0.00000
    303      13.6306      0.00000
    304      13.6306      0.00000
    305      13.6979      0.00000
    306      13.7509      0.00000
    307      13.8662      0.00000
    308      13.8662      0.00000
    309      14.2703      0.00000
    310      14.2703      0.00000
    311      14.4668      0.00000
    312      14.4668      0.00000
    313      14.7276      0.00000
    314      14.7276      0.00000
    315      14.7348      0.00000
    316      14.8387      0.00000
    317      14.8609      0.00000
    318      14.9574      0.00000
    319      14.9574      0.00000
    320      14.9879      0.00000
    321      15.1086      0.00000
    322      15.1414      0.00000
    323      15.1425      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6774      1.00000
      2     -51.6769      1.00000
      3     -51.6769      1.00000
      4     -51.6760      1.00000
      5     -51.6760      1.00000
      6     -51.6756      1.00000
      7     -51.6328      1.00000
      8     -51.6326      1.00000
      9     -51.6325      1.00000
     10     -51.6301      1.00000
     11     -51.6300      1.00000
     12     -51.6296      1.00000
     13     -51.6270      1.00000
     14     -51.6235      1.00000
     15     -51.6234      1.00000
     16     -51.6105      1.00000
     17     -51.6105      1.00000
     18     -51.6103      1.00000
     19     -51.6091      1.00000
     20     -51.6081      1.00000
     21     -51.6077      1.00000
     22     -51.6066      1.00000
     23     -51.6062      1.00000
     24     -51.6062      1.00000
     25     -51.6062      1.00000
     26     -51.6056      1.00000
     27     -51.6054      1.00000
     28     -51.6053      1.00000
     29     -51.6049      1.00000
     30     -51.6048      1.00000
     31     -51.5972      1.00000
     32     -51.5972      1.00000
     33     -51.5860      1.00000
     34     -51.5796      1.00000
     35     -51.5794      1.00000
     36     -51.5794      1.00000
     37     -51.5770      1.00000
     38     -51.5770      1.00000
     39     -51.5770      1.00000
     40     -51.5689      1.00000
     41     -51.5689      1.00000
     42     -51.5689      1.00000
     43     -51.5607      1.00000
     44     -51.5602      1.00000
     45     -51.5602      1.00000
     46     -51.4744      1.00000
     47     -51.4744      1.00000
     48     -51.4744      1.00000
     49      -8.5475      1.00000
     50      -8.5146      1.00000
     51      -7.9199      1.00000
     52      -7.9159      1.00000
     53      -7.8133      1.00000
     54      -7.7816      1.00000
     55      -7.3504      1.00000
     56      -7.2766      1.00000
     57      -7.1845      1.00000
     58      -7.0883      1.00000
     59      -7.0771      1.00000
     60      -6.9622      1.00000
     61      -6.7333      1.00000
     62      -6.7217      1.00000
     63      -6.7085      1.00000
     64      -6.6352      1.00000
     65      -6.6283      1.00000
     66      -6.6149      1.00000
     67      -6.5758      1.00000
     68      -6.4655      1.00000
     69      -6.4452      1.00000
     70      -6.3783      1.00000
     71      -6.3475      1.00000
     72      -6.3323      1.00000
     73      -6.2980      1.00000
     74      -6.2925      1.00000
     75      -6.2590      1.00000
     76      -6.0720      1.00000
     77      -6.0145      1.00000
     78      -5.9617      1.00000
     79      -5.9089      1.00000
     80      -5.7690      1.00000
     81      -1.0512      1.00000
     82      -0.9745      1.00000
     83      -0.5521      1.00000
     84      -0.3999      1.00000
     85      -0.0741      1.00000
     86      -0.0109      1.00000
     87       0.1232      1.00000
     88       0.1732      1.00000
     89       0.2109      1.00000
     90       0.2173      1.00000
     91       0.2550      1.00000
     92       0.3098      1.00000
     93       0.3338      1.00000
     94       0.3694      1.00000
     95       0.4868      1.00000
     96       0.5680      1.00000
     97       0.7199      1.00000
     98       0.9741      1.00000
     99       1.0973      1.00000
    100       1.1470      1.00000
    101       1.1493      1.00000
    102       1.1900      1.00000
    103       1.3101      1.00000
    104       1.3548      1.00000
    105       1.3870      1.00000
    106       1.4212      1.00000
    107       1.4891      1.00000
    108       1.5075      1.00000
    109       1.5148      1.00000
    110       1.5631      1.00000
    111       1.7515      1.00000
    112       1.7739      1.00000
    113       1.7900      1.00000
    114       1.8052      1.00000
    115       1.8346      1.00000
    116       1.8352      1.00000
    117       1.8580      1.00000
    118       1.9121      1.00000
    119       1.9217      1.00000
    120       2.1361      1.00000
    121       2.2665      1.00000
    122       2.3166      1.00000
    123       2.3281      1.00000
    124       2.3375      1.00000
    125       2.3641      1.00000
    126       2.4474      1.00000
    127       2.4491      1.00000
    128       2.4984      1.00000
    129       2.5320      1.00000
    130       2.5764      1.00000
    131       2.5933      1.00000
    132       2.6060      1.00000
    133       2.6120      1.00000
    134       2.6582      1.00000
    135       2.6627      1.00000
    136       2.6662      1.00000
    137       2.7167      1.00000
    138       2.7846      1.00000
    139       2.8205      1.00000
    140       2.8485      1.00000
    141       2.9364      1.00000
    142       2.9449      1.00000
    143       2.9673      1.00000
    144       3.0303      1.00000
    145       3.0360      1.00000
    146       3.0936      1.00000
    147       3.1064      1.00000
    148       3.1362      1.00000
    149       3.1813      1.00000
    150       3.2384      1.00000
    151       3.2530      1.00000
    152       3.3399      1.00000
    153       3.3637      1.00000
    154       3.3997      1.00000
    155       3.4655      1.00000
    156       3.4883      1.00000
    157       3.5303      1.00000
    158       3.7201      1.00000
    159       3.8688      1.00000
    160       3.9074      1.00000
    161       3.9922      1.00000
    162       4.0065      1.00000
    163       4.0507      1.00000
    164       4.0639      1.00000
    165       4.1014      1.00000
    166       4.1353      1.00000
    167       4.1433      1.00000
    168       4.1540      1.00000
    169       4.2808      1.00000
    170       4.2815      1.00000
    171       4.3258      1.00000
    172       4.3894      1.00000
    173       4.7537      1.00000
    174       4.7657      1.00000
    175       4.9057      1.00000
    176       4.9237      1.00000
    177       5.1055      1.00000
    178       5.1566      1.00000
    179       5.2836      1.00000
    180       5.3153      1.00000
    181       5.3255      1.00000
    182       5.3515      1.00000
    183       5.3843      1.00000
    184       5.4020      1.00000
    185       5.4412      1.00000
    186       5.4423      1.00000
    187       5.4913      1.00000
    188       5.5029      1.00000
    189       5.5041      1.00000
    190       5.5319      1.00000
    191       5.5668      1.00000
    192       5.5854      1.00000
    193       5.6071      1.00000
    194       5.6106      1.00000
    195       5.6210      1.00000
    196       5.6407      1.00000
    197       5.6428      1.00000
    198       5.6515      1.00000
    199       5.6608      1.00000
    200       5.6608      1.00000
    201       5.6718      1.00000
    202       5.6816      1.00000
    203       5.7009      1.00000
    204       5.7191      1.00000
    205       5.7348      1.00000
    206       5.7520      1.00000
    207       5.7635      1.00000
    208       5.7700      1.00000
    209       5.8027      1.00000
    210       5.8134      1.00000
    211       5.8257      1.00000
    212       5.9305      1.00000
    213       5.9476      1.00000
    214       5.9780      1.00000
    215       5.9849      1.00000
    216       6.0765      1.00000
    217       6.1287      1.00000
    218       6.1506      1.00000
    219       6.1782      1.00000
    220       6.1908      1.00000
    221       6.2191      1.00000
    222       6.3158      1.00000
    223       6.3232      1.00000
    224       6.3361      1.00000
    225       6.6697      1.11085
    226       6.7763      0.94948
    227       6.8011      0.88535
    228       6.9283      0.42734
    229       7.1133      0.06655
    230       7.1510      0.04488
    231       7.1838      0.01726
    232       7.2027      0.00551
    233       7.2952     -0.00418
    234       7.3074     -0.00066
    235       7.3569     -0.00086
    236       7.4030     -0.00011
    237       7.4482      0.00000
    238       7.4919      0.00000
    239       7.5449      0.00000
    240       7.5564      0.00000
    241       7.6303      0.00000
    242       7.6366      0.00000
    243       7.6476      0.00000
    244       7.7133      0.00000
    245       7.9138      0.00000
    246       7.9180      0.00000
    247       7.9337      0.00000
    248       8.0283      0.00000
    249       8.0566      0.00000
    250       8.1401      0.00000
    251       8.1571      0.00000
    252       8.1721      0.00000
    253       8.2350      0.00000
    254       8.2590      0.00000
    255       8.2944      0.00000
    256       8.3872      0.00000
    257       9.3372      0.00000
    258       9.6023      0.00000
    259      10.0216      0.00000
    260      10.0882      0.00000
    261      10.1700      0.00000
    262      10.3204      0.00000
    263      10.4172      0.00000
    264      10.4680      0.00000
    265      10.5429      0.00000
    266      10.7039      0.00000
    267      11.1045      0.00000
    268      11.1564      0.00000
    269      11.2301      0.00000
    270      11.4694      0.00000
    271      11.5225      0.00000
    272      11.6098      0.00000
    273      11.6427      0.00000
    274      11.6631      0.00000
    275      11.7933      0.00000
    276      11.8833      0.00000
    277      11.9488      0.00000
    278      12.1006      0.00000
    279      12.1179      0.00000
    280      12.2088      0.00000
    281      12.4424      0.00000
    282      12.5106      0.00000
    283      12.6504      0.00000
    284      12.7639      0.00000
    285      12.7984      0.00000
    286      12.8111      0.00000
    287      12.8328      0.00000
    288      12.8936      0.00000
    289      12.9021      0.00000
    290      12.9044      0.00000
    291      12.9466      0.00000
    292      13.0320      0.00000
    293      13.0828      0.00000
    294      13.0956      0.00000
    295      13.1320      0.00000
    296      13.2576      0.00000
    297      13.2626      0.00000
    298      13.2876      0.00000
    299      13.3596      0.00000
    300      13.4104      0.00000
    301      13.5137      0.00000
    302      13.5328      0.00000
    303      13.5833      0.00000
    304      13.6564      0.00000
    305      13.6706      0.00000
    306      13.8413      0.00000
    307      13.8747      0.00000
    308      13.9131      0.00000
    309      13.9484      0.00000
    310      13.9533      0.00000
    311      14.0009      0.00000
    312      14.1203      0.00000
    313      14.2001      0.00000
    314      14.2564      0.00000
    315      14.2960      0.00000
    316      14.3114      0.00000
    317      14.4065      0.00000
    318      14.4162      0.00000
    319      14.5666      0.00000
    320      14.6355      0.00000
    321      14.6873      0.00000
    322      14.7351      0.00000
    323      14.8563      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6774      1.00000
      2     -51.6770      1.00000
      3     -51.6769      1.00000
      4     -51.6760      1.00000
      5     -51.6760      1.00000
      6     -51.6756      1.00000
      7     -51.6328      1.00000
      8     -51.6326      1.00000
      9     -51.6325      1.00000
     10     -51.6301      1.00000
     11     -51.6300      1.00000
     12     -51.6296      1.00000
     13     -51.6270      1.00000
     14     -51.6235      1.00000
     15     -51.6234      1.00000
     16     -51.6105      1.00000
     17     -51.6105      1.00000
     18     -51.6103      1.00000
     19     -51.6091      1.00000
     20     -51.6081      1.00000
     21     -51.6077      1.00000
     22     -51.6066      1.00000
     23     -51.6062      1.00000
     24     -51.6062      1.00000
     25     -51.6062      1.00000
     26     -51.6056      1.00000
     27     -51.6054      1.00000
     28     -51.6053      1.00000
     29     -51.6049      1.00000
     30     -51.6048      1.00000
     31     -51.5972      1.00000
     32     -51.5972      1.00000
     33     -51.5860      1.00000
     34     -51.5796      1.00000
     35     -51.5794      1.00000
     36     -51.5794      1.00000
     37     -51.5771      1.00000
     38     -51.5770      1.00000
     39     -51.5770      1.00000
     40     -51.5689      1.00000
     41     -51.5689      1.00000
     42     -51.5689      1.00000
     43     -51.5607      1.00000
     44     -51.5602      1.00000
     45     -51.5602      1.00000
     46     -51.4744      1.00000
     47     -51.4744      1.00000
     48     -51.4744      1.00000
     49      -8.3517      1.00000
     50      -8.3342      1.00000
     51      -8.3117      1.00000
     52      -8.2760      1.00000
     53      -7.5605      1.00000
     54      -7.5387      1.00000
     55      -7.5169      1.00000
     56      -7.4259      1.00000
     57      -7.1144      1.00000
     58      -7.1092      1.00000
     59      -7.0634      1.00000
     60      -6.9112      1.00000
     61      -6.6557      1.00000
     62      -6.6487      1.00000
     63      -6.6199      1.00000
     64      -6.6049      1.00000
     65      -6.6034      1.00000
     66      -6.5709      1.00000
     67      -6.5364      1.00000
     68      -6.5241      1.00000
     69      -6.4475      1.00000
     70      -6.4148      1.00000
     71      -6.4136      1.00000
     72      -6.3596      1.00000
     73      -6.3550      1.00000
     74      -6.2798      1.00000
     75      -6.2630      1.00000
     76      -6.0486      1.00000
     77      -6.0305      1.00000
     78      -6.0163      1.00000
     79      -5.8946      1.00000
     80      -5.7876      1.00000
     81      -0.8082      1.00000
     82      -0.7369      1.00000
     83      -0.6748      1.00000
     84      -0.5051      1.00000
     85      -0.3373      1.00000
     86      -0.2917      1.00000
     87      -0.1974      1.00000
     88       0.1848      1.00000
     89       0.3206      1.00000
     90       0.3348      1.00000
     91       0.3622      1.00000
     92       0.4778      1.00000
     93       0.6317      1.00000
     94       0.6745      1.00000
     95       0.6993      1.00000
     96       0.7288      1.00000
     97       0.8022      1.00000
     98       0.9083      1.00000
     99       0.9268      1.00000
    100       0.9722      1.00000
    101       1.1132      1.00000
    102       1.1201      1.00000
    103       1.1333      1.00000
    104       1.1692      1.00000
    105       1.2117      1.00000
    106       1.2255      1.00000
    107       1.2272      1.00000
    108       1.2666      1.00000
    109       1.3087      1.00000
    110       1.3838      1.00000
    111       1.4669      1.00000
    112       1.6052      1.00000
    113       1.8646      1.00000
    114       1.9323      1.00000
    115       1.9677      1.00000
    116       1.9874      1.00000
    117       2.0091      1.00000
    118       2.0379      1.00000
    119       2.0941      1.00000
    120       2.1607      1.00000
    121       2.2724      1.00000
    122       2.2977      1.00000
    123       2.3310      1.00000
    124       2.4480      1.00000
    125       2.5083      1.00000
    126       2.5089      1.00000
    127       2.5691      1.00000
    128       2.5865      1.00000
    129       2.6440      1.00000
    130       2.6566      1.00000
    131       2.6765      1.00000
    132       2.7104      1.00000
    133       2.7153      1.00000
    134       2.7247      1.00000
    135       2.7319      1.00000
    136       2.7498      1.00000
    137       2.7618      1.00000
    138       2.7772      1.00000
    139       2.7880      1.00000
    140       2.7914      1.00000
    141       2.8366      1.00000
    142       2.8385      1.00000
    143       2.8878      1.00000
    144       2.8988      1.00000
    145       2.9269      1.00000
    146       3.0318      1.00000
    147       3.0436      1.00000
    148       3.0864      1.00000
    149       3.0930      1.00000
    150       3.1508      1.00000
    151       3.2267      1.00000
    152       3.2893      1.00000
    153       3.3305      1.00000
    154       3.3740      1.00000
    155       3.4208      1.00000
    156       3.6533      1.00000
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    159       3.8616      1.00000
    160       3.9193      1.00000
    161       3.9754      1.00000
    162       4.0168      1.00000
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    165       4.1311      1.00000
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    170       4.3174      1.00000
    171       4.3845      1.00000
    172       4.4109      1.00000
    173       4.8177      1.00000
    174       4.8998      1.00000
    175       4.9234      1.00000
    176       4.9404      1.00000
    177       5.2027      1.00000
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    180       5.2430      1.00000
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    182       5.3201      1.00000
    183       5.3914      1.00000
    184       5.4000      1.00000
    185       5.4315      1.00000
    186       5.4374      1.00000
    187       5.4601      1.00000
    188       5.4771      1.00000
    189       5.5472      1.00000
    190       5.5563      1.00000
    191       5.5779      1.00000
    192       5.6005      1.00000
    193       5.6033      1.00000
    194       5.6116      1.00000
    195       5.6423      1.00000
    196       5.6444      1.00000
    197       5.6446      1.00000
    198       5.6512      1.00000
    199       5.6547      1.00000
    200       5.6657      1.00000
    201       5.6700      1.00000
    202       5.6806      1.00000
    203       5.6901      1.00000
    204       5.6993      1.00000
    205       5.7047      1.00000
    206       5.7233      1.00000
    207       5.7261      1.00000
    208       5.7449      1.00000
    209       5.8047      1.00000
    210       5.8611      1.00000
    211       5.8952      1.00000
    212       5.9005      1.00000
    213       5.9234      1.00000
    214       5.9244      1.00000
    215       5.9428      1.00000
    216       5.9785      1.00000
    217       5.9887      1.00000
    218       5.9933      1.00000
    219       6.0140      1.00000
    220       6.0234      1.00000
    221       6.2140      1.00000
    222       6.2226      1.00000
    223       6.2857      1.00000
    224       6.3436      1.00000
    225       7.0720      0.51084
    226       7.1636      0.16989
    227       7.1830      0.10117
    228       7.2711     -0.05688
    229       7.2765     -0.01564
    230       7.2865     -0.01227
    231       7.3699     -0.02554
    232       7.3723     -0.02018
    233       7.4029     -0.01295
    234       7.4459     -0.00171
    235       7.4493     -0.00125
    236       7.4772     -0.00013
    237       7.5358      0.00000
    238       7.5913      0.00000
    239       7.6057      0.00000
    240       7.6090      0.00000
    241       7.6399      0.00000
    242       7.6585      0.00000
    243       7.6919      0.00000
    244       7.6979      0.00000
    245       7.7087      0.00000
    246       7.7233      0.00000
    247       7.7495      0.00000
    248       7.7827      0.00000
    249       7.8116      0.00000
    250       7.8180      0.00000
    251       7.8632      0.00000
    252       7.9694      0.00000
    253       8.0650      0.00000
    254       8.1478      0.00000
    255       8.2048      0.00000
    256       8.2536      0.00000
    257       9.4886      0.00000
    258      10.0131      0.00000
    259      10.0501      0.00000
    260      10.1054      0.00000
    261      10.3322      0.00000
    262      10.3817      0.00000
    263      10.4699      0.00000
    264      10.5455      0.00000
    265      10.6395      0.00000
    266      10.6835      0.00000
    267      10.7308      0.00000
    268      10.8405      0.00000
    269      10.9325      0.00000
    270      10.9999      0.00000
    271      11.1010      0.00000
    272      11.1144      0.00000
    273      11.3565      0.00000
    274      11.5110      0.00000
    275      11.6260      0.00000
    276      11.7503      0.00000
    277      11.9610      0.00000
    278      12.0315      0.00000
    279      12.0676      0.00000
    280      12.1951      0.00000
    281      12.2769      0.00000
    282      12.3671      0.00000
    283      12.5546      0.00000
    284      12.5835      0.00000
    285      12.7136      0.00000
    286      12.7865      0.00000
    287      12.8261      0.00000
    288      12.8577      0.00000
    289      12.8778      0.00000
    290      12.9690      0.00000
    291      12.9929      0.00000
    292      13.1163      0.00000
    293      13.1266      0.00000
    294      13.1823      0.00000
    295      13.2450      0.00000
    296      13.3058      0.00000
    297      13.3232      0.00000
    298      13.3810      0.00000
    299      13.3889      0.00000
    300      13.4388      0.00000
    301      13.4468      0.00000
    302      13.5245      0.00000
    303      13.5467      0.00000
    304      13.6189      0.00000
    305      13.6917      0.00000
    306      13.7104      0.00000
    307      13.7548      0.00000
    308      13.7926      0.00000
    309      13.8348      0.00000
    310      13.8685      0.00000
    311      14.0411      0.00000
    312      14.0604      0.00000
    313      14.2314      0.00000
    314      14.3275      0.00000
    315      14.3883      0.00000
    316      14.5463      0.00000
    317      14.5628      0.00000
    318      14.6263      0.00000
    319      14.7513      0.00000
    320      14.8717      0.00000
    321      14.9939      0.00000
    322      15.0640      0.00000
    323      15.0738      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6773      1.00000
      2     -51.6770      1.00000
      3     -51.6770      1.00000
      4     -51.6760      1.00000
      5     -51.6760      1.00000
      6     -51.6756      1.00000
      7     -51.6329      1.00000
      8     -51.6325      1.00000
      9     -51.6325      1.00000
     10     -51.6300      1.00000
     11     -51.6300      1.00000
     12     -51.6296      1.00000
     13     -51.6272      1.00000
     14     -51.6234      1.00000
     15     -51.6234      1.00000
     16     -51.6106      1.00000
     17     -51.6106      1.00000
     18     -51.6104      1.00000
     19     -51.6091      1.00000
     20     -51.6076      1.00000
     21     -51.6076      1.00000
     22     -51.6066      1.00000
     23     -51.6064      1.00000
     24     -51.6064      1.00000
     25     -51.6062      1.00000
     26     -51.6062      1.00000
     27     -51.6053      1.00000
     28     -51.6048      1.00000
     29     -51.6048      1.00000
     30     -51.6048      1.00000
     31     -51.5972      1.00000
     32     -51.5972      1.00000
     33     -51.5860      1.00000
     34     -51.5796      1.00000
     35     -51.5794      1.00000
     36     -51.5794      1.00000
     37     -51.5771      1.00000
     38     -51.5770      1.00000
     39     -51.5770      1.00000
     40     -51.5689      1.00000
     41     -51.5689      1.00000
     42     -51.5689      1.00000
     43     -51.5607      1.00000
     44     -51.5602      1.00000
     45     -51.5602      1.00000
     46     -51.4744      1.00000
     47     -51.4744      1.00000
     48     -51.4744      1.00000
     49      -8.2705      1.00000
     50      -8.2626      1.00000
     51      -8.2626      1.00000
     52      -8.2350      1.00000
     53      -7.7827      1.00000
     54      -7.7827      1.00000
     55      -7.7665      1.00000
     56      -7.5556      1.00000
     57      -6.8371      1.00000
     58      -6.8371      1.00000
     59      -6.8036      1.00000
     60      -6.7749      1.00000
     61      -6.6235      1.00000
     62      -6.6235      1.00000
     63      -6.5910      1.00000
     64      -6.5875      1.00000
     65      -6.5875      1.00000
     66      -6.5504      1.00000
     67      -6.5504      1.00000
     68      -6.5214      1.00000
     69      -6.4743      1.00000
     70      -6.4743      1.00000
     71      -6.4225      1.00000
     72      -6.4225      1.00000
     73      -6.3709      1.00000
     74      -6.3709      1.00000
     75      -6.3546      1.00000
     76      -6.0639      1.00000
     77      -6.0502      1.00000
     78      -6.0502      1.00000
     79      -5.9259      1.00000
     80      -5.8036      1.00000
     81      -0.7468      1.00000
     82      -0.6475      1.00000
     83      -0.6475      1.00000
     84      -0.4800      1.00000
     85      -0.3917      1.00000
     86      -0.3917      1.00000
     87      -0.1668      1.00000
     88       0.3131      1.00000
     89       0.3308      1.00000
     90       0.3308      1.00000
     91       0.4524      1.00000
     92       0.5074      1.00000
     93       0.5074      1.00000
     94       0.5492      1.00000
     95       0.5492      1.00000
     96       0.5544      1.00000
     97       0.8120      1.00000
     98       0.9536      1.00000
     99       0.9536      1.00000
    100       0.9775      1.00000
    101       1.0183      1.00000
    102       1.0183      1.00000
    103       1.0925      1.00000
    104       1.0925      1.00000
    105       1.1414      1.00000
    106       1.1414      1.00000
    107       1.3945      1.00000
    108       1.4840      1.00000
    109       1.6791      1.00000
    110       1.6791      1.00000
    111       1.8100      1.00000
    112       1.8263      1.00000
    113       1.8620      1.00000
    114       1.8620      1.00000
    115       1.8895      1.00000
    116       1.9365      1.00000
    117       1.9365      1.00000
    118       1.9859      1.00000
    119       1.9859      1.00000
    120       2.0248      1.00000
    121       2.2908      1.00000
    122       2.3525      1.00000
    123       2.3525      1.00000
    124       2.3948      1.00000
    125       2.4373      1.00000
    126       2.4373      1.00000
    127       2.5312      1.00000
    128       2.5312      1.00000
    129       2.5436      1.00000
    130       2.5495      1.00000
    131       2.5564      1.00000
    132       2.5564      1.00000
    133       2.5830      1.00000
    134       2.5830      1.00000
    135       2.6284      1.00000
    136       2.6284      1.00000
    137       2.6289      1.00000
    138       2.7370      1.00000
    139       2.7854      1.00000
    140       2.7953      1.00000
    141       2.7953      1.00000
    142       2.8498      1.00000
    143       2.8498      1.00000
    144       2.8552      1.00000
    145       2.9247      1.00000
    146       2.9247      1.00000
    147       3.0415      1.00000
    148       3.0415      1.00000
    149       3.0526      1.00000
    150       3.0701      1.00000
    151       3.0701      1.00000
    152       3.1237      1.00000
    153       3.4165      1.00000
    154       3.4165      1.00000
    155       3.4469      1.00000
    156       3.6516      1.00000
    157       3.7273      1.00000
    158       3.7273      1.00000
    159       3.7727      1.00000
    160       3.8112      1.00000
    161       3.8112      1.00000
    162       4.0628      1.00000
    163       4.0628      1.00000
    164       4.2842      1.00000
    165       4.4660      1.00000
    166       4.5599      1.00000
    167       4.5599      1.00000
    168       4.5645      1.00000
    169       4.8277      1.00000
    170       4.8523      1.00000
    171       4.8523      1.00000
    172       4.9502      1.00000
    173       4.9502      1.00000
    174       4.9727      1.00000
    175       4.9727      1.00000
    176       4.9995      1.00000
    177       5.1671      1.00000
    178       5.1697      1.00000
    179       5.1697      1.00000
    180       5.1996      1.00000
    181       5.1996      1.00000
    182       5.2149      1.00000
    183       5.2149      1.00000
    184       5.2150      1.00000
    185       5.3327      1.00000
    186       5.3327      1.00000
    187       5.3657      1.00000
    188       5.4630      1.00000
    189       5.5247      1.00000
    190       5.5247      1.00000
    191       5.5327      1.00000
    192       5.5473      1.00000
    193       5.5662      1.00000
    194       5.5662      1.00000
    195       5.6236      1.00000
    196       5.6236      1.00000
    197       5.6360      1.00000
    198       5.6360      1.00000
    199       5.6393      1.00000
    200       5.6429      1.00000
    201       5.6547      1.00000
    202       5.6551      1.00000
    203       5.6551      1.00000
    204       5.6769      1.00000
    205       5.7584      1.00000
    206       5.7584      1.00000
    207       5.7754      1.00000
    208       5.7754      1.00000
    209       5.7755      1.00000
    210       5.8905      1.00000
    211       5.9002      1.00000
    212       5.9002      1.00000
    213       5.9033      1.00000
    214       5.9324      1.00000
    215       5.9324      1.00000
    216       5.9753      1.00000
    217       5.9767      1.00000
    218       5.9767      1.00000
    219       6.0178      1.00000
    220       6.0178      1.00000
    221       6.0307      1.00000
    222       6.0307      1.00000
    223       6.0447      1.00000
    224       6.1004      1.00000
    225       7.1149      0.32089
    226       7.1149      0.20347
    227       7.1301      0.14461
    228       7.3186     -0.05672
    229       7.3459     -0.03580
    230       7.3459     -0.02912
    231       7.3485     -0.02214
    232       7.3875     -0.02312
    233       7.3875     -0.01424
    234       7.4628     -0.00205
    235       7.4628     -0.00166
    236       7.5096     -0.00020
    237       7.5096      0.00000
    238       7.5533      0.00000
    239       7.6009      0.00000
    240       7.6051      0.00000
    241       7.6051      0.00000
    242       7.7056      0.00000
    243       7.7056      0.00000
    244       7.7531      0.00000
    245       7.8529      0.00000
    246       7.8779      0.00000
    247       7.8779      0.00000
    248       7.9230      0.00000
    249       8.1245      0.00000
    250       8.1245      0.00000
    251       8.1318      0.00000
    252       8.1982      0.00000
    253       8.1982      0.00000
    254       8.3080      0.00000
    255       8.3315      0.00000
    256       8.3315      0.00000
    257       8.9238      0.00000
    258       9.6113      0.00000
    259       9.6113      0.00000
    260       9.7973      0.00000
    261       9.9592      0.00000
    262      10.2334      0.00000
    263      10.2334      0.00000
    264      10.2805      0.00000
    265      10.3124      0.00000
    266      10.3124      0.00000
    267      10.3739      0.00000
    268      10.7822      0.00000
    269      10.7822      0.00000
    270      10.9492      0.00000
    271      10.9492      0.00000
    272      11.1146      0.00000
    273      11.3579      0.00000
    274      11.3579      0.00000
    275      11.6051      0.00000
    276      11.7120      0.00000
    277      11.7120      0.00000
    278      11.7408      0.00000
    279      11.7430      0.00000
    280      12.0248      0.00000
    281      12.0430      0.00000
    282      12.0430      0.00000
    283      12.0634      0.00000
    284      12.0634      0.00000
    285      12.3083      0.00000
    286      12.4510      0.00000
    287      12.5805      0.00000
    288      12.5805      0.00000
    289      12.7106      0.00000
    290      12.8445      0.00000
    291      12.8445      0.00000
    292      13.2441      0.00000
    293      13.2441      0.00000
    294      13.4284      0.00000
    295      13.4925      0.00000
    296      13.5353      0.00000
    297      13.5353      0.00000
    298      13.5551      0.00000
    299      13.6585      0.00000
    300      13.6593      0.00000
    301      13.6593      0.00000
    302      13.7873      0.00000
    303      13.7873      0.00000
    304      13.8456      0.00000
    305      13.8456      0.00000
    306      14.0791      0.00000
    307      14.4211      0.00000
    308      14.4211      0.00000
    309      14.5392      0.00000
    310      14.5623      0.00000
    311      14.5623      0.00000
    312      14.6392      0.00000
    313      14.7030      0.00000
    314      14.7030      0.00000
    315      14.7660      0.00000
    316      14.8517      0.00000
    317      14.8517      0.00000
    318      14.8910      0.00000
    319      15.0592      0.00000
    320      15.0594      0.00000
    321      15.0961      0.00000
    322      15.1350      0.00000
    323      15.2030      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6801      1.00000
      2     -51.6796      1.00000
      3     -51.6796      1.00000
      4     -51.6787      1.00000
      5     -51.6787      1.00000
      6     -51.6783      1.00000
      7     -51.6362      1.00000
      8     -51.6359      1.00000
      9     -51.6359      1.00000
     10     -51.6332      1.00000
     11     -51.6332      1.00000
     12     -51.6329      1.00000
     13     -51.6263      1.00000
     14     -51.6225      1.00000
     15     -51.6225      1.00000
     16     -51.6112      1.00000
     17     -51.6103      1.00000
     18     -51.6103      1.00000
     19     -51.6092      1.00000
     20     -51.6092      1.00000
     21     -51.6088      1.00000
     22     -51.6084      1.00000
     23     -51.6077      1.00000
     24     -51.6077      1.00000
     25     -51.6060      1.00000
     26     -51.6053      1.00000
     27     -51.6053      1.00000
     28     -51.6033      1.00000
     29     -51.6033      1.00000
     30     -51.6019      1.00000
     31     -51.5777      1.00000
     32     -51.5773      1.00000
     33     -51.5773      1.00000
     34     -51.5616      1.00000
     35     -51.5616      1.00000
     36     -51.5616      1.00000
     37     -51.5586      1.00000
     38     -51.5580      1.00000
     39     -51.5580      1.00000
     40     -51.5501      1.00000
     41     -51.5501      1.00000
     42     -51.5501      1.00000
     43     -51.5449      1.00000
     44     -51.5449      1.00000
     45     -51.5400      1.00000
     46     -51.4608      1.00000
     47     -51.4608      1.00000
     48     -51.4608      1.00000
     49      -8.7785      1.00000
     50      -7.9502      1.00000
     51      -7.9471      1.00000
     52      -7.9471      1.00000
     53      -7.8551      1.00000
     54      -7.8551      1.00000
     55      -7.7671      1.00000
     56      -7.1697      1.00000
     57      -6.9524      1.00000
     58      -6.9524      1.00000
     59      -6.9033      1.00000
     60      -6.8441      1.00000
     61      -6.8441      1.00000
     62      -6.7778      1.00000
     63      -6.7778      1.00000
     64      -6.7657      1.00000
     65      -6.7372      1.00000
     66      -6.7372      1.00000
     67      -6.5617      1.00000
     68      -6.5118      1.00000
     69      -6.5118      1.00000
     70      -6.4476      1.00000
     71      -6.3338      1.00000
     72      -6.3338      1.00000
     73      -6.2061      1.00000
     74      -6.2061      1.00000
     75      -6.1806      1.00000
     76      -6.1744      1.00000
     77      -5.9595      1.00000
     78      -5.9346      1.00000
     79      -5.9346      1.00000
     80      -5.7257      1.00000
     81      -1.5636      1.00000
     82      -0.7879      1.00000
     83      -0.4055      1.00000
     84      -0.2315      1.00000
     85      -0.2315      1.00000
     86       0.0077      1.00000
     87       0.0077      1.00000
     88       0.1124      1.00000
     89       0.1596      1.00000
     90       0.1596      1.00000
     91       0.4372      1.00000
     92       0.4372      1.00000
     93       0.4925      1.00000
     94       0.5643      1.00000
     95       0.5643      1.00000
     96       0.8837      1.00000
     97       0.9553      1.00000
     98       0.9553      1.00000
     99       1.0196      1.00000
    100       1.0196      1.00000
    101       1.0495      1.00000
    102       1.1309      1.00000
    103       1.1824      1.00000
    104       1.1824      1.00000
    105       1.3871      1.00000
    106       1.6692      1.00000
    107       1.6692      1.00000
    108       1.7596      1.00000
    109       1.8092      1.00000
    110       1.8092      1.00000
    111       1.8851      1.00000
    112       1.9225      1.00000
    113       1.9285      1.00000
    114       1.9285      1.00000
    115       1.9345      1.00000
    116       1.9437      1.00000
    117       1.9437      1.00000
    118       2.0002      1.00000
    119       2.0002      1.00000
    120       2.0119      1.00000
    121       2.0653      1.00000
    122       2.0653      1.00000
    123       2.0827      1.00000
    124       2.1487      1.00000
    125       2.1487      1.00000
    126       2.1499      1.00000
    127       2.2580      1.00000
    128       2.2656      1.00000
    129       2.2656      1.00000
    130       2.3672      1.00000
    131       2.3672      1.00000
    132       2.4966      1.00000
    133       2.4966      1.00000
    134       2.5004      1.00000
    135       2.5004      1.00000
    136       2.8011      1.00000
    137       2.8706      1.00000
    138       2.8882      1.00000
    139       2.8882      1.00000
    140       2.9404      1.00000
    141       2.9748      1.00000
    142       2.9748      1.00000
    143       2.9959      1.00000
    144       3.0085      1.00000
    145       3.0136      1.00000
    146       3.0136      1.00000
    147       3.0390      1.00000
    148       3.0390      1.00000
    149       3.1077      1.00000
    150       3.1077      1.00000
    151       3.2142      1.00000
    152       3.2323      1.00000
    153       3.2323      1.00000
    154       3.2897      1.00000
    155       3.4265      1.00000
    156       3.4265      1.00000
    157       3.5462      1.00000
    158       3.6365      1.00000
    159       3.8964      1.00000
    160       3.9639      1.00000
    161       3.9639      1.00000
    162       4.0622      1.00000
    163       4.0622      1.00000
    164       4.1839      1.00000
    165       4.1931      1.00000
    166       4.1931      1.00000
    167       4.2656      1.00000
    168       4.4432      1.00000
    169       4.5083      1.00000
    170       4.5083      1.00000
    171       4.6411      1.00000
    172       4.7314      1.00000
    173       4.7314      1.00000
    174       4.7840      1.00000
    175       4.7840      1.00000
    176       4.9057      1.00000
    177       5.1170      1.00000
    178       5.1170      1.00000
    179       5.1620      1.00000
    180       5.1620      1.00000
    181       5.2338      1.00000
    182       5.2925      1.00000
    183       5.3049      1.00000
    184       5.3049      1.00000
    185       5.3349      1.00000
    186       5.5672      1.00000
    187       5.5962      1.00000
    188       5.5962      1.00000
    189       5.6159      1.00000
    190       5.6200      1.00000
    191       5.6218      1.00000
    192       5.6218      1.00000
    193       5.6314      1.00000
    194       5.6314      1.00000
    195       5.6424      1.00000
    196       5.6496      1.00000
    197       5.6496      1.00000
    198       5.6736      1.00000
    199       5.6746      1.00000
    200       5.6746      1.00000
    201       5.6877      1.00000
    202       5.7050      1.00000
    203       5.7050      1.00000
    204       5.7564      1.00000
    205       5.7564      1.00000
    206       5.7573      1.00000
    207       5.7708      1.00000
    208       5.8164      1.00000
    209       5.8164      1.00000
    210       5.8876      1.00000
    211       5.8876      1.00000
    212       5.9821      1.00000
    213       5.9860      1.00000
    214       5.9860      1.00000
    215       6.0911      1.00000
    216       6.1234      1.00000
    217       6.1234      1.00000
    218       6.1263      1.00000
    219       6.2406      1.00000
    220       6.2406      1.00000
    221       6.2911      1.00000
    222       6.3419      1.00000
    223       6.3592      1.00000
    224       6.3592      1.00000
    225       6.4447      1.15107
    226       6.5441      1.21327
    227       6.6056      1.18746
    228       6.6056      1.15619
    229       6.6266      0.84643
    230       6.6266      0.77014
    231       6.7184      0.48757
    232       6.7865      0.30710
    233       6.7865      0.22997
    234       6.9362      0.01299
    235       6.9362      0.01143
    236       6.9651      0.00115
    237       7.9800      0.00000
    238       7.9800      0.00000
    239       7.9860      0.00000
    240       8.0021      0.00000
    241       8.0021      0.00000
    242       8.0725      0.00000
    243       8.0914      0.00000
    244       8.0957      0.00000
    245       8.0957      0.00000
    246       8.1273      0.00000
    247       8.1878      0.00000
    248       8.1878      0.00000
    249       8.2033      0.00000
    250       8.2033      0.00000
    251       8.2130      0.00000
    252       8.3829      0.00000
    253       8.3829      0.00000
    254       8.4355      0.00000
    255       8.4548      0.00000
    256       8.4548      0.00000
    257       8.6079      0.00000
    258       9.0700      0.00000
    259       9.2648      0.00000
    260       9.2648      0.00000
    261       9.8082      0.00000
    262      10.8264      0.00000
    263      10.8264      0.00000
    264      10.8341      0.00000
    265      11.0160      0.00000
    266      11.0160      0.00000
    267      11.1704      0.00000
    268      11.2079      0.00000
    269      11.2079      0.00000
    270      11.4145      0.00000
    271      11.5073      0.00000
    272      11.5073      0.00000
    273      11.6534      0.00000
    274      11.6534      0.00000
    275      11.7339      0.00000
    276      11.8629      0.00000
    277      11.9953      0.00000
    278      12.2022      0.00000
    279      12.2022      0.00000
    280      12.2760      0.00000
    281      12.2760      0.00000
    282      12.4127      0.00000
    283      12.5759      0.00000
    284      12.6147      0.00000
    285      12.6147      0.00000
    286      12.6990      0.00000
    287      12.7573      0.00000
    288      12.7573      0.00000
    289      12.9374      0.00000
    290      12.9814      0.00000
    291      12.9814      0.00000
    292      12.9869      0.00000
    293      12.9869      0.00000
    294      13.0236      0.00000
    295      13.0459      0.00000
    296      13.0806      0.00000
    297      13.0806      0.00000
    298      13.1767      0.00000
    299      13.1767      0.00000
    300      13.3230      0.00000
    301      13.3230      0.00000
    302      13.3617      0.00000
    303      13.6312      0.00000
    304      13.6312      0.00000
    305      13.6987      0.00000
    306      13.7512      0.00000
    307      13.8670      0.00000
    308      13.8670      0.00000
    309      14.2711      0.00000
    310      14.2711      0.00000
    311      14.4673      0.00000
    312      14.4673      0.00000
    313      14.7282      0.00000
    314      14.7282      0.00000
    315      14.7352      0.00000
    316      14.8396      0.00000
    317      14.8623      0.00000
    318      14.9588      0.00000
    319      14.9588      0.00000
    320      14.9890      0.00000
    321      15.1093      0.00000
    322      15.1422      0.00000
    323      15.1422      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6801      1.00000
      2     -51.6796      1.00000
      3     -51.6796      1.00000
      4     -51.6787      1.00000
      5     -51.6787      1.00000
      6     -51.6783      1.00000
      7     -51.6361      1.00000
      8     -51.6359      1.00000
      9     -51.6359      1.00000
     10     -51.6333      1.00000
     11     -51.6332      1.00000
     12     -51.6329      1.00000
     13     -51.6262      1.00000
     14     -51.6225      1.00000
     15     -51.6225      1.00000
     16     -51.6109      1.00000
     17     -51.6105      1.00000
     18     -51.6102      1.00000
     19     -51.6098      1.00000
     20     -51.6094      1.00000
     21     -51.6089      1.00000
     22     -51.6081      1.00000
     23     -51.6075      1.00000
     24     -51.6074      1.00000
     25     -51.6061      1.00000
     26     -51.6055      1.00000
     27     -51.6054      1.00000
     28     -51.6033      1.00000
     29     -51.6033      1.00000
     30     -51.6019      1.00000
     31     -51.5777      1.00000
     32     -51.5773      1.00000
     33     -51.5773      1.00000
     34     -51.5617      1.00000
     35     -51.5616      1.00000
     36     -51.5616      1.00000
     37     -51.5586      1.00000
     38     -51.5580      1.00000
     39     -51.5580      1.00000
     40     -51.5501      1.00000
     41     -51.5501      1.00000
     42     -51.5501      1.00000
     43     -51.5449      1.00000
     44     -51.5449      1.00000
     45     -51.5400      1.00000
     46     -51.4608      1.00000
     47     -51.4608      1.00000
     48     -51.4608      1.00000
     49      -8.5472      1.00000
     50      -8.5145      1.00000
     51      -7.9198      1.00000
     52      -7.9157      1.00000
     53      -7.8132      1.00000
     54      -7.7814      1.00000
     55      -7.3503      1.00000
     56      -7.2764      1.00000
     57      -7.1841      1.00000
     58      -7.0879      1.00000
     59      -7.0767      1.00000
     60      -6.9620      1.00000
     61      -6.7328      1.00000
     62      -6.7213      1.00000
     63      -6.7083      1.00000
     64      -6.6349      1.00000
     65      -6.6281      1.00000
     66      -6.6148      1.00000
     67      -6.5755      1.00000
     68      -6.4652      1.00000
     69      -6.4447      1.00000
     70      -6.3780      1.00000
     71      -6.3474      1.00000
     72      -6.3320      1.00000
     73      -6.2976      1.00000
     74      -6.2924      1.00000
     75      -6.2586      1.00000
     76      -6.0719      1.00000
     77      -6.0144      1.00000
     78      -5.9615      1.00000
     79      -5.9089      1.00000
     80      -5.7689      1.00000
     81      -1.0500      1.00000
     82      -0.9740      1.00000
     83      -0.5515      1.00000
     84      -0.3991      1.00000
     85      -0.0736      1.00000
     86      -0.0098      1.00000
     87       0.1244      1.00000
     88       0.1738      1.00000
     89       0.2112      1.00000
     90       0.2180      1.00000
     91       0.2556      1.00000
     92       0.3108      1.00000
     93       0.3343      1.00000
     94       0.3697      1.00000
     95       0.4874      1.00000
     96       0.5685      1.00000
     97       0.7206      1.00000
     98       0.9748      1.00000
     99       1.0983      1.00000
    100       1.1478      1.00000
    101       1.1496      1.00000
    102       1.1903      1.00000
    103       1.3106      1.00000
    104       1.3565      1.00000
    105       1.3879      1.00000
    106       1.4222      1.00000
    107       1.4897      1.00000
    108       1.5080      1.00000
    109       1.5156      1.00000
    110       1.5636      1.00000
    111       1.7521      1.00000
    112       1.7756      1.00000
    113       1.7911      1.00000
    114       1.8059      1.00000
    115       1.8352      1.00000
    116       1.8363      1.00000
    117       1.8586      1.00000
    118       1.9123      1.00000
    119       1.9230      1.00000
    120       2.1379      1.00000
    121       2.2675      1.00000
    122       2.3174      1.00000
    123       2.3310      1.00000
    124       2.3385      1.00000
    125       2.3679      1.00000
    126       2.4482      1.00000
    127       2.4498      1.00000
    128       2.5016      1.00000
    129       2.5325      1.00000
    130       2.5795      1.00000
    131       2.5947      1.00000
    132       2.6084      1.00000
    133       2.6127      1.00000
    134       2.6618      1.00000
    135       2.6641      1.00000
    136       2.6669      1.00000
    137       2.7183      1.00000
    138       2.7853      1.00000
    139       2.8243      1.00000
    140       2.8511      1.00000
    141       2.9378      1.00000
    142       2.9488      1.00000
    143       2.9708      1.00000
    144       3.0315      1.00000
    145       3.0380      1.00000
    146       3.0955      1.00000
    147       3.1070      1.00000
    148       3.1380      1.00000
    149       3.1826      1.00000
    150       3.2408      1.00000
    151       3.2531      1.00000
    152       3.3407      1.00000
    153       3.3678      1.00000
    154       3.4016      1.00000
    155       3.4666      1.00000
    156       3.4893      1.00000
    157       3.5320      1.00000
    158       3.7213      1.00000
    159       3.8697      1.00000
    160       3.9079      1.00000
    161       3.9930      1.00000
    162       4.0074      1.00000
    163       4.0521      1.00000
    164       4.0653      1.00000
    165       4.1017      1.00000
    166       4.1359      1.00000
    167       4.1449      1.00000
    168       4.1550      1.00000
    169       4.2833      1.00000
    170       4.2833      1.00000
    171       4.3274      1.00000
    172       4.3909      1.00000
    173       4.7564      1.00000
    174       4.7676      1.00000
    175       4.9081      1.00000
    176       4.9246      1.00000
    177       5.1086      1.00000
    178       5.1626      1.00000
    179       5.2858      1.00000
    180       5.3170      1.00000
    181       5.3299      1.00000
    182       5.3532      1.00000
    183       5.3902      1.00000
    184       5.4031      1.00000
    185       5.4430      1.00000
    186       5.4437      1.00000
    187       5.4921      1.00000
    188       5.5040      1.00000
    189       5.5040      1.00000
    190       5.5348      1.00000
    191       5.5704      1.00000
    192       5.5882      1.00000
    193       5.6107      1.00000
    194       5.6148      1.00000
    195       5.6211      1.00000
    196       5.6427      1.00000
    197       5.6449      1.00000
    198       5.6572      1.00000
    199       5.6602      1.00000
    200       5.6674      1.00000
    201       5.6746      1.00000
    202       5.6854      1.00000
    203       5.7067      1.00000
    204       5.7231      1.00000
    205       5.7361      1.00000
    206       5.7542      1.00000
    207       5.7686      1.00000
    208       5.7773      1.00000
    209       5.8065      1.00000
    210       5.8157      1.00000
    211       5.8290      1.00000
    212       5.9329      1.00000
    213       5.9487      1.00000
    214       5.9800      1.00000
    215       5.9888      1.00000
    216       6.0784      1.00000
    217       6.1312      1.00000
    218       6.1513      1.00000
    219       6.1821      1.00000
    220       6.1960      1.00000
    221       6.2208      1.00000
    222       6.3180      1.00000
    223       6.3267      1.00000
    224       6.3383      1.00000
    225       6.6755      1.10129
    226       6.7913      0.91310
    227       6.8057      0.85772
    228       6.9279      0.42355
    229       7.1178      0.06234
    230       7.1586      0.04020
    231       7.1857      0.01712
    232       7.2076      0.00464
    233       7.3051     -0.00491
    234       7.3210     -0.00071
    235       7.3619     -0.00085
    236       7.4049     -0.00012
    237       7.4515      0.00000
    238       7.4962      0.00000
    239       7.5480      0.00000
    240       7.5603      0.00000
    241       7.6303      0.00000
    242       7.6390      0.00000
    243       7.6504      0.00000
    244       7.7176      0.00000
    245       7.9184      0.00000
    246       7.9199      0.00000
    247       7.9375      0.00000
    248       8.0290      0.00000
    249       8.0699      0.00000
    250       8.1397      0.00000
    251       8.1655      0.00000
    252       8.1810      0.00000
    253       8.2352      0.00000
    254       8.2604      0.00000
    255       8.2946      0.00000
    256       8.3881      0.00000
    257       9.3406      0.00000
    258       9.6070      0.00000
    259      10.0232      0.00000
    260      10.0918      0.00000
    261      10.1718      0.00000
    262      10.3209      0.00000
    263      10.4183      0.00000
    264      10.4685      0.00000
    265      10.5447      0.00000
    266      10.7043      0.00000
    267      11.1103      0.00000
    268      11.1584      0.00000
    269      11.2316      0.00000
    270      11.4709      0.00000
    271      11.5232      0.00000
    272      11.6168      0.00000
    273      11.6446      0.00000
    274      11.6639      0.00000
    275      11.7937      0.00000
    276      11.8840      0.00000
    277      11.9502      0.00000
    278      12.1016      0.00000
    279      12.1207      0.00000
    280      12.2097      0.00000
    281      12.4445      0.00000
    282      12.5122      0.00000
    283      12.6523      0.00000
    284      12.7651      0.00000
    285      12.7997      0.00000
    286      12.8122      0.00000
    287      12.8340      0.00000
    288      12.8939      0.00000
    289      12.9030      0.00000
    290      12.9054      0.00000
    291      12.9475      0.00000
    292      13.0332      0.00000
    293      13.0839      0.00000
    294      13.0969      0.00000
    295      13.1331      0.00000
    296      13.2583      0.00000
    297      13.2638      0.00000
    298      13.2884      0.00000
    299      13.3612      0.00000
    300      13.4121      0.00000
    301      13.5150      0.00000
    302      13.5337      0.00000
    303      13.5844      0.00000
    304      13.6572      0.00000
    305      13.6716      0.00000
    306      13.8424      0.00000
    307      13.8754      0.00000
    308      13.9147      0.00000
    309      13.9489      0.00000
    310      13.9542      0.00000
    311      14.0024      0.00000
    312      14.1209      0.00000
    313      14.2005      0.00000
    314      14.2569      0.00000
    315      14.2967      0.00000
    316      14.3125      0.00000
    317      14.4075      0.00000
    318      14.4167      0.00000
    319      14.5672      0.00000
    320      14.6361      0.00000
    321      14.6884      0.00000
    322      14.7356      0.00000
    323      14.8594      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6801      1.00000
      2     -51.6797      1.00000
      3     -51.6796      1.00000
      4     -51.6787      1.00000
      5     -51.6787      1.00000
      6     -51.6783      1.00000
      7     -51.6361      1.00000
      8     -51.6359      1.00000
      9     -51.6359      1.00000
     10     -51.6333      1.00000
     11     -51.6332      1.00000
     12     -51.6329      1.00000
     13     -51.6262      1.00000
     14     -51.6225      1.00000
     15     -51.6225      1.00000
     16     -51.6109      1.00000
     17     -51.6105      1.00000
     18     -51.6102      1.00000
     19     -51.6098      1.00000
     20     -51.6094      1.00000
     21     -51.6090      1.00000
     22     -51.6081      1.00000
     23     -51.6075      1.00000
     24     -51.6074      1.00000
     25     -51.6061      1.00000
     26     -51.6055      1.00000
     27     -51.6054      1.00000
     28     -51.6033      1.00000
     29     -51.6033      1.00000
     30     -51.6019      1.00000
     31     -51.5777      1.00000
     32     -51.5773      1.00000
     33     -51.5773      1.00000
     34     -51.5617      1.00000
     35     -51.5616      1.00000
     36     -51.5616      1.00000
     37     -51.5586      1.00000
     38     -51.5580      1.00000
     39     -51.5580      1.00000
     40     -51.5501      1.00000
     41     -51.5501      1.00000
     42     -51.5501      1.00000
     43     -51.5449      1.00000
     44     -51.5449      1.00000
     45     -51.5400      1.00000
     46     -51.4608      1.00000
     47     -51.4608      1.00000
     48     -51.4608      1.00000
     49      -8.3515      1.00000
     50      -8.3341      1.00000
     51      -8.3115      1.00000
     52      -8.2759      1.00000
     53      -7.5603      1.00000
     54      -7.5387      1.00000
     55      -7.5168      1.00000
     56      -7.4256      1.00000
     57      -7.1141      1.00000
     58      -7.1087      1.00000
     59      -7.0632      1.00000
     60      -6.9110      1.00000
     61      -6.6553      1.00000
     62      -6.6485      1.00000
     63      -6.6194      1.00000
     64      -6.6047      1.00000
     65      -6.6032      1.00000
     66      -6.5705      1.00000
     67      -6.5358      1.00000
     68      -6.5239      1.00000
     69      -6.4471      1.00000
     70      -6.4145      1.00000
     71      -6.4135      1.00000
     72      -6.3591      1.00000
     73      -6.3549      1.00000
     74      -6.2795      1.00000
     75      -6.2628      1.00000
     76      -6.0485      1.00000
     77      -6.0303      1.00000
     78      -6.0162      1.00000
     79      -5.8947      1.00000
     80      -5.7875      1.00000
     81      -0.8073      1.00000
     82      -0.7364      1.00000
     83      -0.6738      1.00000
     84      -0.5045      1.00000
     85      -0.3366      1.00000
     86      -0.2910      1.00000
     87      -0.1966      1.00000
     88       0.1852      1.00000
     89       0.3212      1.00000
     90       0.3356      1.00000
     91       0.3626      1.00000
     92       0.4782      1.00000
     93       0.6323      1.00000
     94       0.6749      1.00000
     95       0.6997      1.00000
     96       0.7293      1.00000
     97       0.8026      1.00000
     98       0.9088      1.00000
     99       0.9275      1.00000
    100       0.9727      1.00000
    101       1.1144      1.00000
    102       1.1209      1.00000
    103       1.1348      1.00000
    104       1.1703      1.00000
    105       1.2121      1.00000
    106       1.2265      1.00000
    107       1.2280      1.00000
    108       1.2674      1.00000
    109       1.3099      1.00000
    110       1.3844      1.00000
    111       1.4672      1.00000
    112       1.6056      1.00000
    113       1.8663      1.00000
    114       1.9339      1.00000
    115       1.9684      1.00000
    116       1.9881      1.00000
    117       2.0136      1.00000
    118       2.0381      1.00000
    119       2.0945      1.00000
    120       2.1619      1.00000
    121       2.2739      1.00000
    122       2.2981      1.00000
    123       2.3349      1.00000
    124       2.4492      1.00000
    125       2.5099      1.00000
    126       2.5106      1.00000
    127       2.5699      1.00000
    128       2.5880      1.00000
    129       2.6451      1.00000
    130       2.6577      1.00000
    131       2.6774      1.00000
    132       2.7134      1.00000
    133       2.7173      1.00000
    134       2.7266      1.00000
    135       2.7345      1.00000
    136       2.7525      1.00000
    137       2.7639      1.00000
    138       2.7806      1.00000
    139       2.7921      1.00000
    140       2.7944      1.00000
    141       2.8385      1.00000
    142       2.8397      1.00000
    143       2.8885      1.00000
    144       2.9000      1.00000
    145       2.9283      1.00000
    146       3.0340      1.00000
    147       3.0442      1.00000
    148       3.0876      1.00000
    149       3.0940      1.00000
    150       3.1532      1.00000
    151       3.2273      1.00000
    152       3.2903      1.00000
    153       3.3325      1.00000
    154       3.3755      1.00000
    155       3.4226      1.00000
    156       3.6554      1.00000
    157       3.7391      1.00000
    158       3.8438      1.00000
    159       3.8623      1.00000
    160       3.9221      1.00000
    161       3.9757      1.00000
    162       4.0182      1.00000
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    165       4.1320      1.00000
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    170       4.3184      1.00000
    171       4.3860      1.00000
    172       4.4135      1.00000
    173       4.8192      1.00000
    174       4.9009      1.00000
    175       4.9268      1.00000
    176       4.9417      1.00000
    177       5.2073      1.00000
    178       5.2194      1.00000
    179       5.2289      1.00000
    180       5.2455      1.00000
    181       5.2865      1.00000
    182       5.3217      1.00000
    183       5.3938      1.00000
    184       5.4020      1.00000
    185       5.4333      1.00000
    186       5.4394      1.00000
    187       5.4614      1.00000
    188       5.4795      1.00000
    189       5.5500      1.00000
    190       5.5560      1.00000
    191       5.5795      1.00000
    192       5.6029      1.00000
    193       5.6030      1.00000
    194       5.6174      1.00000
    195       5.6456      1.00000
    196       5.6464      1.00000
    197       5.6492      1.00000
    198       5.6536      1.00000
    199       5.6619      1.00000
    200       5.6685      1.00000
    201       5.6792      1.00000
    202       5.6812      1.00000
    203       5.6928      1.00000
    204       5.7021      1.00000
    205       5.7097      1.00000
    206       5.7292      1.00000
    207       5.7298      1.00000
    208       5.7470      1.00000
    209       5.8065      1.00000
    210       5.8626      1.00000
    211       5.8969      1.00000
    212       5.9019      1.00000
    213       5.9258      1.00000
    214       5.9262      1.00000
    215       5.9454      1.00000
    216       5.9807      1.00000
    217       5.9922      1.00000
    218       5.9972      1.00000
    219       6.0180      1.00000
    220       6.0270      1.00000
    221       6.2183      1.00000
    222       6.2241      1.00000
    223       6.2875      1.00000
    224       6.3456      1.00000
    225       7.0789      0.48439
    226       7.1713      0.13920
    227       7.1998      0.06829
    228       7.2760     -0.06277
    229       7.2815     -0.01659
    230       7.2899     -0.01237
    231       7.3756     -0.02580
    232       7.3765     -0.01968
    233       7.4046     -0.01218
    234       7.4519     -0.00160
    235       7.4560     -0.00125
    236       7.4854     -0.00014
    237       7.5423      0.00000
    238       7.5950      0.00000
    239       7.6098      0.00000
    240       7.6118      0.00000
    241       7.6530      0.00000
    242       7.6676      0.00000
    243       7.6929      0.00000
    244       7.7002      0.00000
    245       7.7121      0.00000
    246       7.7235      0.00000
    247       7.7512      0.00000
    248       7.7835      0.00000
    249       7.8122      0.00000
    250       7.8196      0.00000
    251       7.8639      0.00000
    252       7.9701      0.00000
    253       8.0745      0.00000
    254       8.1483      0.00000
    255       8.2071      0.00000
    256       8.2541      0.00000
    257       9.4906      0.00000
    258      10.0180      0.00000
    259      10.0510      0.00000
    260      10.1085      0.00000
    261      10.3329      0.00000
    262      10.3826      0.00000
    263      10.4768      0.00000
    264      10.5506      0.00000
    265      10.6421      0.00000
    266      10.6853      0.00000
    267      10.7318      0.00000
    268      10.8418      0.00000
    269      10.9328      0.00000
    270      11.0021      0.00000
    271      11.1017      0.00000
    272      11.1169      0.00000
    273      11.3571      0.00000
    274      11.5120      0.00000
    275      11.6264      0.00000
    276      11.7511      0.00000
    277      11.9639      0.00000
    278      12.0324      0.00000
    279      12.0695      0.00000
    280      12.1962      0.00000
    281      12.2784      0.00000
    282      12.3690      0.00000
    283      12.5556      0.00000
    284      12.5861      0.00000
    285      12.7156      0.00000
    286      12.7891      0.00000
    287      12.8270      0.00000
    288      12.8583      0.00000
    289      12.8785      0.00000
    290      12.9697      0.00000
    291      12.9934      0.00000
    292      13.1170      0.00000
    293      13.1276      0.00000
    294      13.1831      0.00000
    295      13.2456      0.00000
    296      13.3064      0.00000
    297      13.3240      0.00000
    298      13.3815      0.00000
    299      13.3903      0.00000
    300      13.4405      0.00000
    301      13.4477      0.00000
    302      13.5253      0.00000
    303      13.5474      0.00000
    304      13.6202      0.00000
    305      13.6925      0.00000
    306      13.7111      0.00000
    307      13.7556      0.00000
    308      13.7937      0.00000
    309      13.8355      0.00000
    310      13.8697      0.00000
    311      14.0415      0.00000
    312      14.0610      0.00000
    313      14.2319      0.00000
    314      14.3281      0.00000
    315      14.3894      0.00000
    316      14.5469      0.00000
    317      14.5635      0.00000
    318      14.6268      0.00000
    319      14.7519      0.00000
    320      14.8724      0.00000
    321      14.9944      0.00000
    322      15.0556      0.00000
    323      15.0749      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6801      1.00000
      2     -51.6797      1.00000
      3     -51.6797      1.00000
      4     -51.6787      1.00000
      5     -51.6787      1.00000
      6     -51.6783      1.00000
      7     -51.6362      1.00000
      8     -51.6359      1.00000
      9     -51.6359      1.00000
     10     -51.6332      1.00000
     11     -51.6332      1.00000
     12     -51.6329      1.00000
     13     -51.6263      1.00000
     14     -51.6225      1.00000
     15     -51.6225      1.00000
     16     -51.6112      1.00000
     17     -51.6103      1.00000
     18     -51.6103      1.00000
     19     -51.6092      1.00000
     20     -51.6092      1.00000
     21     -51.6088      1.00000
     22     -51.6084      1.00000
     23     -51.6077      1.00000
     24     -51.6077      1.00000
     25     -51.6061      1.00000
     26     -51.6054      1.00000
     27     -51.6054      1.00000
     28     -51.6033      1.00000
     29     -51.6033      1.00000
     30     -51.6019      1.00000
     31     -51.5777      1.00000
     32     -51.5773      1.00000
     33     -51.5773      1.00000
     34     -51.5617      1.00000
     35     -51.5616      1.00000
     36     -51.5616      1.00000
     37     -51.5586      1.00000
     38     -51.5580      1.00000
     39     -51.5580      1.00000
     40     -51.5501      1.00000
     41     -51.5501      1.00000
     42     -51.5501      1.00000
     43     -51.5449      1.00000
     44     -51.5449      1.00000
     45     -51.5400      1.00000
     46     -51.4608      1.00000
     47     -51.4608      1.00000
     48     -51.4608      1.00000
     49      -8.2703      1.00000
     50      -8.2625      1.00000
     51      -8.2625      1.00000
     52      -8.2347      1.00000
     53      -7.7824      1.00000
     54      -7.7824      1.00000
     55      -7.7663      1.00000
     56      -7.5553      1.00000
     57      -6.8368      1.00000
     58      -6.8368      1.00000
     59      -6.8034      1.00000
     60      -6.7749      1.00000
     61      -6.6232      1.00000
     62      -6.6232      1.00000
     63      -6.5907      1.00000
     64      -6.5873      1.00000
     65      -6.5873      1.00000
     66      -6.5496      1.00000
     67      -6.5496      1.00000
     68      -6.5214      1.00000
     69      -6.4740      1.00000
     70      -6.4740      1.00000
     71      -6.4222      1.00000
     72      -6.4222      1.00000
     73      -6.3708      1.00000
     74      -6.3708      1.00000
     75      -6.3543      1.00000
     76      -6.0638      1.00000
     77      -6.0501      1.00000
     78      -6.0501      1.00000
     79      -5.9260      1.00000
     80      -5.8035      1.00000
     81      -0.7459      1.00000
     82      -0.6469      1.00000
     83      -0.6469      1.00000
     84      -0.4787      1.00000
     85      -0.3911      1.00000
     86      -0.3911      1.00000
     87      -0.1662      1.00000
     88       0.3136      1.00000
     89       0.3311      1.00000
     90       0.3311      1.00000
     91       0.4530      1.00000
     92       0.5079      1.00000
     93       0.5079      1.00000
     94       0.5498      1.00000
     95       0.5498      1.00000
     96       0.5548      1.00000
     97       0.8120      1.00000
     98       0.9543      1.00000
     99       0.9543      1.00000
    100       0.9777      1.00000
    101       1.0194      1.00000
    102       1.0194      1.00000
    103       1.0937      1.00000
    104       1.0937      1.00000
    105       1.1424      1.00000
    106       1.1424      1.00000
    107       1.3950      1.00000
    108       1.4843      1.00000
    109       1.6804      1.00000
    110       1.6804      1.00000
    111       1.8102      1.00000
    112       1.8265      1.00000
    113       1.8652      1.00000
    114       1.8652      1.00000
    115       1.8923      1.00000
    116       1.9368      1.00000
    117       1.9368      1.00000
    118       1.9863      1.00000
    119       1.9863      1.00000
    120       2.0251      1.00000
    121       2.2908      1.00000
    122       2.3558      1.00000
    123       2.3558      1.00000
    124       2.3952      1.00000
    125       2.4383      1.00000
    126       2.4383      1.00000
    127       2.5326      1.00000
    128       2.5326      1.00000
    129       2.5445      1.00000
    130       2.5501      1.00000
    131       2.5579      1.00000
    132       2.5579      1.00000
    133       2.5848      1.00000
    134       2.5848      1.00000
    135       2.6301      1.00000
    136       2.6351      1.00000
    137       2.6351      1.00000
    138       2.7377      1.00000
    139       2.7878      1.00000
    140       2.7982      1.00000
    141       2.7982      1.00000
    142       2.8513      1.00000
    143       2.8513      1.00000
    144       2.8565      1.00000
    145       2.9268      1.00000
    146       2.9268      1.00000
    147       3.0418      1.00000
    148       3.0418      1.00000
    149       3.0529      1.00000
    150       3.0723      1.00000
    151       3.0723      1.00000
    152       3.1255      1.00000
    153       3.4175      1.00000
    154       3.4175      1.00000
    155       3.4470      1.00000
    156       3.6515      1.00000
    157       3.7274      1.00000
    158       3.7274      1.00000
    159       3.7737      1.00000
    160       3.8149      1.00000
    161       3.8149      1.00000
    162       4.0637      1.00000
    163       4.0637      1.00000
    164       4.2871      1.00000
    165       4.4664      1.00000
    166       4.5599      1.00000
    167       4.5599      1.00000
    168       4.5648      1.00000
    169       4.8280      1.00000
    170       4.8527      1.00000
    171       4.8527      1.00000
    172       4.9536      1.00000
    173       4.9536      1.00000
    174       4.9738      1.00000
    175       4.9738      1.00000
    176       4.9999      1.00000
    177       5.1712      1.00000
    178       5.1753      1.00000
    179       5.1753      1.00000
    180       5.2013      1.00000
    181       5.2013      1.00000
    182       5.2181      1.00000
    183       5.2181      1.00000
    184       5.2210      1.00000
    185       5.3325      1.00000
    186       5.3325      1.00000
    187       5.3772      1.00000
    188       5.4684      1.00000
    189       5.5256      1.00000
    190       5.5256      1.00000
    191       5.5347      1.00000
    192       5.5467      1.00000
    193       5.5676      1.00000
    194       5.5676      1.00000
    195       5.6268      1.00000
    196       5.6268      1.00000
    197       5.6361      1.00000
    198       5.6361      1.00000
    199       5.6388      1.00000
    200       5.6493      1.00000
    201       5.6586      1.00000
    202       5.6648      1.00000
    203       5.6648      1.00000
    204       5.6779      1.00000
    205       5.7579      1.00000
    206       5.7579      1.00000
    207       5.7778      1.00000
    208       5.7826      1.00000
    209       5.7826      1.00000
    210       5.8896      1.00000
    211       5.9022      1.00000
    212       5.9022      1.00000
    213       5.9032      1.00000
    214       5.9376      1.00000
    215       5.9376      1.00000
    216       5.9763      1.00000
    217       5.9813      1.00000
    218       5.9813      1.00000
    219       6.0191      1.00000
    220       6.0191      1.00000
    221       6.0337      1.00000
    222       6.0337      1.00000
    223       6.0509      1.00000
    224       6.1003      1.00000
    225       7.1281      0.28591
    226       7.1304      0.16438
    227       7.1304      0.13501
    228       7.3276     -0.06412
    229       7.3503     -0.03612
    230       7.3503     -0.02929
    231       7.3508     -0.02180
    232       7.3886     -0.02226
    233       7.3886     -0.01354
    234       7.4714     -0.00198
    235       7.4714     -0.00166
    236       7.5216     -0.00022
    237       7.5216      0.00000
    238       7.5551      0.00000
    239       7.6027      0.00000
    240       7.6088      0.00000
    241       7.6088      0.00000
    242       7.7065      0.00000
    243       7.7065      0.00000
    244       7.7539      0.00000
    245       7.8565      0.00000
    246       7.8826      0.00000
    247       7.8826      0.00000
    248       7.9244      0.00000
    249       8.1335      0.00000
    250       8.1335      0.00000
    251       8.1338      0.00000
    252       8.1983      0.00000
    253       8.1983      0.00000
    254       8.3110      0.00000
    255       8.3322      0.00000
    256       8.3322      0.00000
    257       8.9247      0.00000
    258       9.6122      0.00000
    259       9.6122      0.00000
    260       9.8028      0.00000
    261       9.9621      0.00000
    262      10.2340      0.00000
    263      10.2340      0.00000
    264      10.2808      0.00000
    265      10.3187      0.00000
    266      10.3187      0.00000
    267      10.3771      0.00000
    268      10.7827      0.00000
    269      10.7827      0.00000
    270      10.9513      0.00000
    271      10.9513      0.00000
    272      11.1161      0.00000
    273      11.3604      0.00000
    274      11.3604      0.00000
    275      11.6058      0.00000
    276      11.7133      0.00000
    277      11.7133      0.00000
    278      11.7410      0.00000
    279      11.7444      0.00000
    280      12.0267      0.00000
    281      12.0435      0.00000
    282      12.0435      0.00000
    283      12.0640      0.00000
    284      12.0640      0.00000
    285      12.3086      0.00000
    286      12.4511      0.00000
    287      12.5826      0.00000
    288      12.5826      0.00000
    289      12.7115      0.00000
    290      12.8454      0.00000
    291      12.8454      0.00000
    292      13.2452      0.00000
    293      13.2452      0.00000
    294      13.4286      0.00000
    295      13.4939      0.00000
    296      13.5362      0.00000
    297      13.5362      0.00000
    298      13.5563      0.00000
    299      13.6587      0.00000
    300      13.6600      0.00000
    301      13.6600      0.00000
    302      13.7878      0.00000
    303      13.7878      0.00000
    304      13.8477      0.00000
    305      13.8477      0.00000
    306      14.0803      0.00000
    307      14.4220      0.00000
    308      14.4220      0.00000
    309      14.5399      0.00000
    310      14.5631      0.00000
    311      14.5631      0.00000
    312      14.6398      0.00000
    313      14.7037      0.00000
    314      14.7037      0.00000
    315      14.7670      0.00000
    316      14.8528      0.00000
    317      14.8528      0.00000
    318      14.8921      0.00000
    319      15.0600      0.00000
    320      15.0601      0.00000
    321      15.0972      0.00000
    322      15.1352      0.00000
    323      15.2037      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  16.469   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   0.001   0.001   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   0.001   5.731  -0.000   0.000  16.469  -0.000   0.000
  0.000   0.001  -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
  3.670  -1.020  -0.002  -0.002  -0.003   0.001   0.001   0.000
 -1.020   0.339   0.001   0.001   0.002  -0.000  -0.000  -0.000
 -0.002   0.001   1.210  -0.000  -0.006  -0.086   0.000   0.000
 -0.002   0.001  -0.000   1.210  -0.006   0.000  -0.086   0.000
 -0.003   0.002  -0.006  -0.006   1.226   0.000   0.000  -0.087
  0.001  -0.000  -0.086   0.000   0.000   0.007  -0.000  -0.000
  0.001  -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
  0.002  -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        0.387   0.360   0.000   0.748
    2        0.387   0.362   0.000   0.749
    3        0.386   0.359   0.000   0.745
    4        0.387   0.360   0.000   0.747
    5        0.387   0.362   0.000   0.749
    6        0.386   0.362   0.000   0.748
    7        0.418   0.334   0.000   0.753
    8        0.419   6.524   7.381  14.324
    9        0.418   6.519   7.395  14.332
   10        0.416   6.518   7.385  14.319
   11        0.412   6.510   7.430  14.352
   12        0.414   6.502   7.486  14.402
   13        0.418   6.519   7.381  14.318
   14        0.419   6.523   7.451  14.393
   15        0.417   6.518   7.470  14.405
   16        0.416   6.517   7.401  14.334
   17        0.419   6.523   7.466  14.408
   18        0.420   6.523   7.361  14.305
   19        0.413   6.504   7.420  14.337
   20        0.420   6.523   7.390  14.333
   21        0.419   6.523   7.425  14.367
   22        0.415   6.516   7.459  14.391
   23        0.413   6.506   7.394  14.313
   24        1.332   2.395   0.000   3.727
   25        1.327   2.386   0.000   3.713
   26        1.355   2.297   0.000   3.652
   27        1.327   2.380   0.000   3.707
   28        1.333   2.393   0.000   3.726
   29        1.327   2.385   0.000   3.712
   30        1.331   2.402   0.000   3.733
   31        1.360   2.295   0.000   3.655
   32        1.328   2.388   0.000   3.716
   33        1.326   2.387   0.000   3.713
   34        1.328   2.386   0.000   3.714
   35        1.327   2.392   0.000   3.719
   36        1.329   2.375   0.000   3.704
   37        1.357   2.299   0.000   3.655
   38        1.330   2.387   0.000   3.717
   39        1.327   2.381   0.000   3.708
   40        1.330   2.377   0.000   3.707
   41        1.326   2.391   0.000   3.717
   42        1.328   2.386   0.000   3.714
   43        1.358   2.309   0.000   3.666
   44        1.329   2.386   0.000   3.715
   45        1.327   2.383   0.000   3.711
   46        1.329   2.388   0.000   3.717
   47        1.327   2.387   0.000   3.714
   48        1.329   2.389   0.000   3.718
   49        1.328   2.384   0.000   3.713
   50        1.330   2.378   0.000   3.708
   51        1.328   2.385   0.000   3.713
   52        1.354   2.300   0.000   3.655
   53        1.328   2.389   0.000   3.717
   54        1.327   2.389   0.000   3.716
   55        1.327   2.387   0.000   3.714
--------------------------------------------------
tot         52.056 182.706 118.696 353.457
 


 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  -0.003  -0.003
    9       -0.000  -0.000   0.001   0.001
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.042   0.042
   12        0.000   0.000   0.015   0.015
   13       -0.000   0.000   0.002   0.002
   14       -0.000  -0.000  -0.002  -0.002
   15       -0.000   0.000   0.002   0.002
   16       -0.000   0.000   0.002   0.002
   17       -0.000  -0.000  -0.003  -0.003
   18       -0.000   0.000  -0.002  -0.002
   19        0.000   0.000   0.011   0.011
   20       -0.000  -0.000  -0.001  -0.001
   21       -0.000  -0.000  -0.003  -0.003
   22       -0.000   0.000   0.002   0.002
   23        0.000   0.000   0.015   0.015
   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  -0.001   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  -0.001   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          0.004  -0.001   0.075   0.079
 
    CHARGE:  cpu time    0.6680: real time    0.6716
    FORLOC:  cpu time    0.0521: real time    0.0523
    FORNL :  cpu time    3.5838: real time    3.6034
    STRESS:  cpu time   10.6162: real time   10.6734
    FORCOR:  cpu time    0.3136: real time    0.3150
    FORHAR:  cpu time    0.0780: real time    0.0783
    MIXING:  cpu time    0.0149: real time    0.0150
    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   -9871.24930 -9871.24930 -9871.24930   119.08680  -119.08680   119.08680
  Hartree  7605.71756  7605.71756  7605.71756    67.06108   -67.06108    67.06108
  E(xc)   -2320.43910 -2320.43910 -2320.43910     0.00624    -0.00624     0.00624
  Local   -5115.38833 -5115.38833 -5115.38833  -182.99166   182.99166  -182.99166
  n-local  1922.95960  1927.05582  1931.70572     1.72078    -1.49609     1.59983
  augment  1768.49785  1768.49785  1768.49785    -0.06220     0.06220    -0.06220
  Kinetic  4720.04914  4740.84322  4748.70175    -4.34222     5.26397    -4.56621
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.81755     0.81755     0.81755    -0.01831     0.01831    -0.01831
  in kB       1.47925     1.47925     1.47925    -0.03313     0.03313    -0.03313
  external pressure =        1.48 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
 -----------------------------------------------------------------------------------------------
   -.162E+01 -.957E+00 -.957E+00   0.160E+01 0.894E+00 0.894E+00   0.254E-01 0.534E-01 0.534E-01   0.973E-04 0.297E-04 0.297E-04
   0.223E+01 0.181E+01 0.181E+01   -.244E+01 -.201E+01 -.201E+01   0.209E+00 0.223E+00 0.223E+00   -.130E-04 0.391E-04 0.391E-04
   0.957E+00 -.957E+00 0.162E+01   -.894E+00 0.894E+00 -.160E+01   -.534E-01 0.534E-01 -.254E-01   -.297E-04 0.297E-04 -.973E-04
   0.957E+00 0.162E+01 -.957E+00   -.894E+00 -.160E+01 0.894E+00   -.534E-01 -.254E-01 0.534E-01   -.297E-04 -.973E-04 0.297E-04
   -.181E+01 -.223E+01 0.181E+01   0.201E+01 0.244E+01 -.201E+01   -.223E+00 -.209E+00 0.223E+00   -.391E-04 0.130E-04 0.391E-04
   -.181E+01 0.181E+01 -.223E+01   0.201E+01 -.201E+01 0.244E+01   -.223E+00 0.223E+00 -.209E+00   -.391E-04 0.391E-04 0.130E-04
   -.651E+01 0.651E+01 0.651E+01   0.786E+01 -.786E+01 -.786E+01   -.163E+01 0.163E+01 0.163E+01   0.763E-04 -.763E-04 -.763E-04
   0.369E+02 0.331E+02 0.304E+02   -.372E+02 -.312E+02 -.308E+02   0.103E+00 -.213E+01 0.407E+00   0.315E-03 0.801E-04 0.372E-03
   -.398E+02 -.214E+02 0.398E+02   0.400E+02 0.189E+02 -.400E+02   -.195E+00 0.248E+01 0.195E+00   0.342E-03 -.311E-03 -.342E-03
   -.603E+00 0.603E+00 -.176E+02   0.896E+00 -.896E+00 0.204E+02   -.680E-01 0.680E-01 -.242E+01   -.793E-04 0.793E-04 0.106E-02
   0.605E+01 -.605E+01 -.605E+01   -.624E+01 0.624E+01 0.624E+01   0.174E+00 -.174E+00 -.174E+00   -.578E-03 0.578E-03 0.578E-03
   0.347E+02 -.347E+02 -.321E+02   -.348E+02 0.348E+02 0.292E+02   0.110E+00 -.110E+00 0.284E+01   0.315E-03 -.315E-03 -.895E-05
   -.398E+02 0.398E+02 -.214E+02   0.400E+02 -.400E+02 0.189E+02   -.195E+00 0.195E+00 0.248E+01   0.342E-03 -.342E-03 -.311E-03
   -.331E+02 -.369E+02 0.304E+02   0.312E+02 0.372E+02 -.308E+02   0.213E+01 -.103E+00 0.407E+00   -.801E-04 -.315E-03 0.372E-03
   0.214E+02 0.398E+02 0.398E+02   -.189E+02 -.400E+02 -.400E+02   -.248E+01 0.195E+00 0.195E+00   0.311E-03 -.342E-03 -.342E-03
   -.603E+00 -.176E+02 0.603E+00   0.896E+00 0.204E+02 -.896E+00   -.680E-01 -.242E+01 0.680E-01   -.793E-04 0.106E-02 0.793E-04
   -.331E+02 0.304E+02 -.369E+02   0.312E+02 -.308E+02 0.372E+02   0.213E+01 0.407E+00 -.103E+00   -.801E-04 0.372E-03 -.315E-03
   0.369E+02 0.304E+02 0.331E+02   -.372E+02 -.308E+02 -.312E+02   0.103E+00 0.407E+00 -.213E+01   0.315E-03 0.372E-03 0.801E-04
   0.347E+02 -.321E+02 -.347E+02   -.348E+02 0.292E+02 0.348E+02   0.110E+00 0.284E+01 -.110E+00   0.315E-03 -.895E-05 -.315E-03
   -.304E+02 -.369E+02 0.331E+02   0.308E+02 0.372E+02 -.312E+02   -.407E+00 -.103E+00 -.213E+01   -.372E-03 -.315E-03 0.801E-04
   -.304E+02 0.331E+02 -.369E+02   0.308E+02 -.312E+02 0.372E+02   -.407E+00 -.213E+01 -.103E+00   -.372E-03 0.801E-04 -.315E-03
   0.176E+02 0.603E+00 0.603E+00   -.204E+02 -.896E+00 -.896E+00   0.242E+01 0.680E-01 0.680E-01   -.106E-02 0.793E-04 0.793E-04
   0.321E+02 -.347E+02 -.347E+02   -.292E+02 0.348E+02 0.348E+02   -.284E+01 -.110E+00 -.110E+00   0.895E-05 -.315E-03 -.315E-03
   -.188E+03 -.169E+03 0.188E+03   0.189E+03 0.169E+03 -.189E+03   -.130E+01 -.114E+00 0.130E+01   0.207E-03 -.595E-04 -.207E-03
   0.191E+03 -.191E+03 0.197E+03   -.191E+03 0.191E+03 -.197E+03   0.754E-01 -.754E-01 -.315E+00   -.351E-04 0.351E-04 -.434E-03
   0.205E+03 -.205E+03 -.205E+03   -.207E+03 0.207E+03 0.207E+03   0.303E+01 -.303E+01 -.303E+01   0.582E-04 -.582E-04 -.582E-04
   -.197E+03 -.191E+03 -.191E+03   0.197E+03 0.191E+03 0.191E+03   0.315E+00 -.754E-01 -.754E-01   0.434E-03 0.351E-04 0.351E-04
   -.188E+03 0.188E+03 -.169E+03   0.189E+03 -.189E+03 0.169E+03   -.130E+01 0.130E+01 -.114E+00   0.207E-03 -.207E-03 -.595E-04
   0.191E+03 0.197E+03 -.191E+03   -.191E+03 -.197E+03 0.191E+03   0.754E-01 -.315E+00 -.754E-01   -.351E-04 -.434E-03 0.351E-04
   0.169E+03 0.188E+03 0.188E+03   -.169E+03 -.189E+03 -.189E+03   0.114E+00 0.130E+01 0.130E+01   0.595E-04 -.207E-03 -.207E-03
   -.221E+03 0.221E+03 0.221E+03   0.224E+03 -.224E+03 -.224E+03   -.339E+01 0.339E+01 0.339E+01   -.175E-04 0.175E-04 0.175E-04
   -.176E+03 -.176E+03 0.187E+03   0.177E+03 0.176E+03 -.187E+03   -.641E-01 0.124E-01 -.294E+00   0.313E-04 0.583E-04 -.117E-03
   -.190E+03 -.196E+03 -.195E+03   0.190E+03 0.196E+03 0.194E+03   0.657E-02 -.525E-01 0.216E+00   0.779E-04 0.253E-03 -.264E-03
   -.176E+03 0.187E+03 -.176E+03   0.177E+03 -.187E+03 0.176E+03   -.641E-01 -.294E+00 0.124E-01   0.313E-04 -.117E-03 0.583E-04
   -.192E+03 0.198E+03 0.192E+03   0.192E+03 -.197E+03 -.192E+03   -.111E+00 -.715E+00 0.111E+00   0.929E-04 0.129E-03 -.929E-04
   0.191E+03 0.189E+03 0.189E+03   -.191E+03 -.189E+03 -.189E+03   -.193E+00 0.933E-01 0.933E-01   -.406E-03 0.308E-03 0.308E-03
   0.221E+03 0.209E+03 -.221E+03   -.225E+03 -.212E+03 0.225E+03   0.321E+01 0.210E+01 -.321E+01   0.419E-04 0.190E-03 -.419E-04
   0.186E+03 -.178E+03 -.178E+03   -.185E+03 0.178E+03 0.178E+03   -.518E+00 -.708E-01 -.708E-01   -.152E-04 0.972E-04 0.972E-04
   0.195E+03 -.196E+03 0.190E+03   -.194E+03 0.196E+03 -.190E+03   -.216E+00 -.525E-01 -.657E-02   0.264E-03 0.253E-03 -.779E-04
   -.189E+03 -.191E+03 0.189E+03   0.189E+03 0.191E+03 -.189E+03   -.933E-01 0.193E+00 0.933E-01   -.308E-03 0.406E-03 0.308E-03
   -.192E+03 0.192E+03 0.198E+03   0.192E+03 -.192E+03 -.197E+03   -.111E+00 0.111E+00 -.715E+00   0.929E-04 -.929E-04 0.129E-03
   0.176E+03 0.176E+03 0.187E+03   -.176E+03 -.177E+03 -.187E+03   -.124E-01 0.641E-01 -.294E+00   -.583E-04 -.313E-04 -.117E-03
   0.221E+03 -.221E+03 0.209E+03   -.225E+03 0.225E+03 -.212E+03   0.321E+01 -.321E+01 0.210E+01   0.419E-04 -.419E-04 0.190E-03
   0.178E+03 -.186E+03 -.178E+03   -.178E+03 0.185E+03 0.178E+03   0.708E-01 0.518E+00 -.708E-01   -.972E-04 0.152E-04 0.972E-04
   0.195E+03 0.190E+03 -.196E+03   -.194E+03 -.190E+03 0.196E+03   -.216E+00 -.657E-02 -.525E-01   0.264E-03 -.779E-04 0.253E-03
   -.187E+03 0.176E+03 -.176E+03   0.187E+03 -.177E+03 0.176E+03   0.294E+00 0.641E-01 0.124E-01   0.117E-03 -.313E-04 0.583E-04
   -.190E+03 -.195E+03 -.196E+03   0.190E+03 0.194E+03 0.196E+03   0.657E-02 0.216E+00 -.525E-01   0.779E-04 -.264E-03 0.253E-03
   -.187E+03 -.176E+03 0.176E+03   0.187E+03 0.176E+03 -.177E+03   0.294E+00 0.124E-01 0.641E-01   0.117E-03 0.583E-04 -.313E-04
   0.178E+03 -.178E+03 -.186E+03   -.178E+03 0.178E+03 0.185E+03   0.708E-01 -.708E-01 0.518E+00   -.972E-04 0.972E-04 0.152E-04
   -.189E+03 0.189E+03 -.191E+03   0.189E+03 -.189E+03 0.191E+03   -.933E-01 0.933E-01 0.193E+00   -.308E-03 0.308E-03 0.406E-03
   0.176E+03 0.187E+03 0.176E+03   -.176E+03 -.187E+03 -.177E+03   -.124E-01 -.294E+00 0.641E-01   -.583E-04 -.117E-03 -.313E-04
   -.209E+03 -.221E+03 -.221E+03   0.212E+03 0.225E+03 0.225E+03   -.210E+01 -.321E+01 -.321E+01   -.190E-03 -.419E-04 -.419E-04
   -.198E+03 0.192E+03 0.192E+03   0.197E+03 -.192E+03 -.192E+03   0.715E+00 0.111E+00 0.111E+00   -.129E-03 -.929E-04 -.929E-04
   0.196E+03 0.190E+03 -.195E+03   -.196E+03 -.190E+03 0.194E+03   0.525E-01 -.657E-02 0.216E+00   -.253E-03 -.779E-04 -.264E-03
   0.196E+03 -.195E+03 0.190E+03   -.196E+03 0.194E+03 -.190E+03   0.525E-01 0.216E+00 -.657E-02   -.253E-03 -.264E-03 -.779E-04
 -----------------------------------------------------------------------------------------------
   -.461E+00 0.461E+00 0.461E+00   -.171E-12 0.568E-13 -.426E-12   0.464E+00 -.464E+00 -.464E+00   -.460E-03 0.460E-03 0.460E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.004227     -0.009424     -0.009424
      2.38308      7.18444      7.18444         0.004546      0.024424      0.024424
      4.80136      0.00000      4.80136         0.009424     -0.009424     -0.004227
      4.80136      4.80136      0.00000         0.009424     -0.004227     -0.009424
      7.21965      2.41828      7.18444        -0.024424     -0.004546      0.024424
      7.21965      7.18444      2.41828        -0.024424      0.024424     -0.004546
      1.66287      3.13849      3.13849        -0.286009      0.286009      0.286009
      1.22229      1.21202      6.02365        -0.167323     -0.183268     -0.028044
      8.38044      8.39071      6.02365         0.004961      0.017434     -0.004961
      3.60358      1.19778      8.40495         0.224371     -0.224371      0.355897
      5.99914      8.40495      8.40495        -0.017631      0.017631      0.017631
      1.22229      3.57908      8.39071         0.011176     -0.011176      0.015179
      8.38044      6.02365      8.39071         0.004961     -0.004961      0.017434
      3.58935      3.57908      6.02365         0.183268      0.167323     -0.028044
      6.01338      6.02365      6.02365        -0.017434     -0.004961     -0.004961
      3.60358      8.40495      1.19778         0.224371      0.355897     -0.224371
      3.58935      6.02365      3.57908         0.183268     -0.028044      0.167323
      1.22229      6.02365      1.21202        -0.167323     -0.028044     -0.183268
      1.22229      8.39071      3.57908         0.011176      0.015179     -0.011176
      8.38044      3.57908      1.21202         0.028044      0.167323     -0.183268
      8.38044      1.21202      3.57908         0.028044     -0.183268      0.167323
      5.99914      1.19778      1.19778        -0.355897     -0.224371     -0.224371
      6.01338      3.57908      3.57908        -0.015179     -0.011176     -0.011176
      1.06020      1.09119      3.74116        -0.326654     -0.169026      0.326654
      6.12750      8.27659      6.14297        -0.010180      0.010180     -0.022577
      3.72392      1.07744      1.07744         0.187460     -0.187460     -0.187460
      8.26112      8.27659      8.27659         0.022577      0.010180      0.010180
      1.06020      3.74116      1.09119        -0.326654      0.326654     -0.169026
      6.12750      6.14297      8.27659        -0.010180     -0.022577      0.010180
      3.71018      3.74116      3.74116         0.169026      0.326654      0.326654
      8.24038      6.16370      6.16370        -0.001000      0.001000      0.001000
      1.06020      5.86156      8.51154         0.008802      0.008334      0.038625
      3.47523      8.27659      3.45975        -0.003382      0.021769     -0.032336
      1.06020      8.51154      5.86156         0.008802      0.038625      0.008334
      3.47523      6.14297      1.32613         0.015521     -0.085862     -0.015521
      3.72392      8.52528      8.52528         0.025219      0.069534      0.069534
      1.36234      6.16370      3.43902         0.015995     -0.515863     -0.015995
      3.71018      5.86156      5.86156         0.015591      0.032285      0.032285
      1.34161      8.27659      1.32613         0.032336      0.021769      0.003382
      5.87880      1.07744      8.52528        -0.069534     -0.025219      0.069534
      3.47523      1.32613      6.14297         0.015521     -0.015521     -0.085862
      8.54252      3.74116      8.51154        -0.008334     -0.008802      0.038625
      1.36234      3.43902      6.16370         0.015995     -0.015995     -0.515863
      8.54252      1.09119      5.86156        -0.032285     -0.015591      0.032285
      1.34161      1.32613      8.27659         0.032336      0.003382      0.021769
      5.89255      3.74116      5.86156        -0.038625     -0.008802      0.008334
      3.47523      3.45975      8.27659        -0.003382     -0.032336      0.021769
      5.89255      5.86156      3.74116        -0.038625      0.008334     -0.008802
      8.54252      5.86156      1.09119        -0.032285      0.032285     -0.015591
      5.87880      8.52528      1.07744        -0.069534      0.069534     -0.025219
      8.54252      8.51154      3.74116        -0.008334      0.038625     -0.008802
      8.24038      3.43902      3.43902         0.515863     -0.015995     -0.015995
      8.26112      1.32613      1.32613         0.085862     -0.015521     -0.015521
      6.12750      1.32613      3.45975        -0.021769      0.003382     -0.032336
      6.12750      3.45975      1.32613        -0.021769     -0.032336      0.003382
 -----------------------------------------------------------------------------------
    total drift:                                0.002864     -0.002866     -0.002865


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.48270904 eV

  energy  without entropy=     -299.48270904  energy(sigma->0) =     -299.48270904
 


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


    POTLOK:  cpu time    0.2877: real time    0.2889


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)         0.495382
  left and right image   0.415810  0.415810 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
     -0.57735      0.57735      0.57735         0.286009     -0.286009     -0.286009
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
      0.00423     -0.00942     -0.00942
      0.00455      0.02442      0.02442
      0.00942     -0.00942     -0.00423
      0.00942     -0.00423     -0.00942
     -0.02442     -0.00455      0.02442
     -0.02442      0.02442     -0.00455
      0.00000      0.00000      0.00000
     -0.16732     -0.18327     -0.02804
      0.00496      0.01743     -0.00496
      0.22437     -0.22437      0.35590
     -0.01763      0.01763      0.01763
      0.01118     -0.01118      0.01518
      0.00496     -0.00496      0.01743
      0.18327      0.16732     -0.02804
     -0.01743     -0.00496     -0.00496
      0.22437      0.35590     -0.22437
      0.18327     -0.02804      0.16732
     -0.16732     -0.02804     -0.18327
      0.01118      0.01518     -0.01118
      0.02804      0.16732     -0.18327
      0.02804     -0.18327      0.16732
     -0.35590     -0.22437     -0.22437
     -0.01518     -0.01118     -0.01118
     -0.32665     -0.16903      0.32665
     -0.01018      0.01018     -0.02258
      0.18746     -0.18746     -0.18746
      0.02258      0.01018      0.01018
     -0.32665      0.32665     -0.16903
     -0.01018     -0.02258      0.01018
      0.16903      0.32665      0.32665
     -0.00100      0.00100      0.00100
      0.00880      0.00833      0.03863
     -0.00338      0.02177     -0.03234
      0.00880      0.03863      0.00833
      0.01552     -0.08586     -0.01552
      0.02522      0.06953      0.06953
      0.01600     -0.51586     -0.01600
      0.01559      0.03229      0.03229
      0.03234      0.02177      0.00338
     -0.06953     -0.02522      0.06953
      0.01552     -0.01552     -0.08586
     -0.00833     -0.00880      0.03863
      0.01600     -0.01600     -0.51586
     -0.03229     -0.01559      0.03229
      0.03234      0.00338      0.02177
     -0.03863     -0.00880      0.00833
     -0.00338     -0.03234      0.02177
     -0.03863      0.00833     -0.00880
     -0.03229      0.03229     -0.01559
     -0.06953      0.06953     -0.02522
     -0.00833      0.03863     -0.00880
      0.51586     -0.01600     -0.01600
      0.08586     -0.01552     -0.01552
     -0.02177      0.00338     -0.03234
     -0.02177     -0.03234      0.00338
 ----------------------------------------------
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.597E+00   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time    0.0825: real time    0.0859
    FEWALD:  cpu time    0.0022: real time    0.0022

 real space projection operators:
  total allocation   :      16148.59 KBytes
  max/ min on nodes  :       1374.00       1314.34

    ORTHCH:  cpu time    1.9149: real time    1.9272
     LOOP+:  cpu time  708.6332: real time  712.5296


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


    POTLOK:  cpu time    0.3863: real time    0.3899
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time   25.0801: real time   25.2192
 BZINTS: Fermi energy:  6.985564;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527661
       DOS:  cpu time    0.0030: real time    0.0031
    CHARGE:  cpu time    0.7009: real time    0.7043
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time   26.2033: real time   26.3495

 eigenvalue-minimisations  :  7568
 total energy-change (2. order) : 0.4993372E+00  (-0.1324735E+01)
 number of electron     452.9999975 magnetization       0.0947041
 augmentation part      131.9781446 magnetization       0.0626297

 Broyden mixing:
  rms(total) = 0.21413E+00    rms(broyden)= 0.21294E+00
  rms(prec ) = 0.22678E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29602.38973189
  -Hartree energ DENC   =    -22828.28484483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50812934
  PAW double counting   =     63346.80066098   -66190.56866622
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.05491128
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -298.98338184 eV

  energy without entropy =     -298.98338184  energy(sigma->0) =     -298.98338184


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




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


    POTLOK:  cpu time    0.3169: real time    0.3188
    SETDIJ:  cpu time    0.0276: real time    0.0277
     EDDAV:  cpu time   19.0591: real time   19.1659
 BZINTS: Fermi energy:  6.983027;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.529363
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6953: real time    0.6987
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time   20.1088: real time   20.2211

 eigenvalue-minimisations  :  5318
 total energy-change (2. order) :-0.5950197E+00  (-0.6051720E+00)
 number of electron     452.9999975 magnetization       0.0949960
 augmentation part      132.0131637 magnetization       0.0629293

 Broyden mixing:
  rms(total) = 0.15619E+00    rms(broyden)= 0.15612E+00
  rms(prec ) = 0.19056E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6239
  0.6239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29602.38973189
  -Hartree energ DENC   =    -22828.00788336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49045013
  PAW double counting   =     63460.17646422   -66303.84594057
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4363.00774208
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.57840149 eV

  energy without entropy =     -299.57840149  energy(sigma->0) =     -299.57840149


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




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


    POTLOK:  cpu time    0.3205: real time    0.3235
    SETDIJ:  cpu time    0.0274: real time    0.0276
     EDDAV:  cpu time   21.9477: real time   22.0697
 BZINTS: Fermi energy:  6.985237;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.515445
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7019: real time    0.7055
    MIXING:  cpu time    0.0061: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time   23.0067: real time   23.1354

 eigenvalue-minimisations  :  6344
 total energy-change (2. order) :-0.1950382E-01  (-0.2903915E-01)
 number of electron     452.9999974 magnetization       0.0957817
 augmentation part      131.9587281 magnetization       0.0600229

 Broyden mixing:
  rms(total) = 0.21911E+00    rms(broyden)= 0.21901E+00
  rms(prec ) = 0.31024E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4348
  0.6438  0.2258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29602.38973189
  -Hartree energ DENC   =    -22829.31789214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.51944115
  PAW double counting   =     63439.30696678   -66283.22629204
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.49637923
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.59790531 eV

  energy without entropy =     -299.59790531  energy(sigma->0) =     -299.59790531


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




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


    POTLOK:  cpu time    0.3005: real time    0.3022
    SETDIJ:  cpu time    0.0279: real time    0.0280
     EDDAV:  cpu time   21.2759: real time   21.3896
 BZINTS: Fermi energy:  6.988261;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532014
       DOS:  cpu time    0.0028: real time    0.0028
    CHARGE:  cpu time    0.7065: real time    0.7097
    MIXING:  cpu time    0.0086: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   22.3222: real time   22.4411

 eigenvalue-minimisations  :  6120
 total energy-change (2. order) : 0.1200911E-01  (-0.1166148E-01)
 number of electron     452.9999975 magnetization       0.0955126
 augmentation part      131.9732443 magnetization       0.0651251

 Broyden mixing:
  rms(total) = 0.10624E+00    rms(broyden)= 0.10607E+00
  rms(prec ) = 0.13838E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4914
  0.6601  0.6601  0.1541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29602.38973189
  -Hartree energ DENC   =    -22828.93880244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50579269
  PAW double counting   =     63430.07585517   -66273.92881295
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.91617884
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58589620 eV

  energy without entropy =     -299.58589620  energy(sigma->0) =     -299.58589620


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




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


    POTLOK:  cpu time    0.3427: real time    0.3450
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   21.5417: real time   21.6604
 BZINTS: Fermi energy:  6.980856;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.521611
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7032: real time    0.7065
    MIXING:  cpu time    0.0083: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time   22.6262: real time   22.7506

 eigenvalue-minimisations  :  6224
 total energy-change (2. order) : 0.5373821E-02  (-0.5496086E-02)
 number of electron     452.9999975 magnetization       0.0962115
 augmentation part      131.9971511 magnetization       0.0606945

 Broyden mixing:
  rms(total) = 0.12892E+00    rms(broyden)= 0.12884E+00
  rms(prec ) = 0.17805E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5331
  0.9023  0.9023  0.1962  0.1317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29602.38973189
  -Hartree energ DENC   =    -22828.26978220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.48383909
  PAW double counting   =     63418.66906671   -66262.39452167
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.68537448
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58052238 eV

  energy without entropy =     -299.58052238  energy(sigma->0) =     -299.58052238


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




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


    POTLOK:  cpu time    0.3330: real time    0.3354
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time   22.2489: real time   22.3737
 BZINTS: Fermi energy:  6.983196;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.528253
       DOS:  cpu time    0.0028: real time    0.0028
    CHARGE:  cpu time    0.7111: real time    0.7147
    MIXING:  cpu time    0.0082: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time   23.3308: real time   23.4617

 eigenvalue-minimisations  :  6512
 total energy-change (2. order) : 0.1930984E-02  (-0.2454874E-02)
 number of electron     452.9999975 magnetization       0.0964101
 augmentation part      132.0150027 magnetization       0.0642570

 Broyden mixing:
  rms(total) = 0.54526E-01    rms(broyden)= 0.54465E-01
  rms(prec ) = 0.65499E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6087
  1.1103  1.1103  0.5026  0.1901  0.1303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29602.38973189
  -Hartree energ DENC   =    -22827.88212476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.46832717
  PAW double counting   =     63399.53002276   -66243.15985898
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4363.15120775
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.57859140 eV

  energy without entropy =     -299.57859140  energy(sigma->0) =     -299.57859140


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




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


    POTLOK:  cpu time    0.3165: real time    0.3182
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   23.0886: real time   23.2136
 BZINTS: Fermi energy:  6.986667;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.528158
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7147: real time    0.7184
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time   24.1585: real time   24.2889

 eigenvalue-minimisations  :  6824
 total energy-change (2. order) :-0.9374898E-03  (-0.7252390E-03)
 number of electron     452.9999975 magnetization       0.0966498
 augmentation part      131.9745479 magnetization       0.0645371

 Broyden mixing:
  rms(total) = 0.58484E-01    rms(broyden)= 0.58462E-01
  rms(prec ) = 0.77946E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7057
  1.4854  1.4854  0.7546  0.1307  0.2015  0.1764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29602.38973189
  -Hartree energ DENC   =    -22828.96306561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49650347
  PAW double counting   =     63390.52968580   -66234.33923102
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.91967171
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.57952889 eV

  energy without entropy =     -299.57952889  energy(sigma->0) =     -299.57952889


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




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


    POTLOK:  cpu time    0.3171: real time    0.3191
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time   22.2330: real time   22.3537
 BZINTS: Fermi energy:  6.989937;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.528295
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7148: real time    0.7183
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   23.3039: real time   23.4303

 eigenvalue-minimisations  :  6496
 total energy-change (2. order) : 0.1514745E-02  (-0.4725467E-03)
 number of electron     452.9999975 magnetization       0.0966515
 augmentation part      131.9310856 magnetization       0.0645569

 Broyden mixing:
  rms(total) = 0.22896E-01    rms(broyden)= 0.22875E-01
  rms(prec ) = 0.29379E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7129
  2.1562  1.1090  0.7412  0.4866  0.1300  0.1962  0.1709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29602.38973189
  -Hartree energ DENC   =    -22830.08990270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52399496
  PAW double counting   =     63367.98733298   -66211.98360849
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.63208106
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.57801414 eV

  energy without entropy =     -299.57801414  energy(sigma->0) =     -299.57801414


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




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


    POTLOK:  cpu time    0.3123: real time    0.3142
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time   20.9734: real time   21.0891
 BZINTS: Fermi energy:  6.983891;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.528027
       DOS:  cpu time    0.0029: real time    0.0030
    CHARGE:  cpu time    0.7139: real time    0.7174
    MIXING:  cpu time    0.0098: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time   22.0392: real time   22.1605

 eigenvalue-minimisations  :  6088
 total energy-change (2. order) : 0.9067377E-04  (-0.1522143E-03)
 number of electron     452.9999975 magnetization       0.0968691
 augmentation part      132.0034333 magnetization       0.0642843

 Broyden mixing:
  rms(total) = 0.12737E-01    rms(broyden)= 0.12730E-01
  rms(prec ) = 0.14688E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7250
  2.3288  1.0078  0.8200  0.8200  0.3256  0.1302  0.1968  0.1711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29602.38973189
  -Hartree energ DENC   =    -22828.13877230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.46823949
  PAW double counting   =     63358.49537488   -66202.15620286
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.86281285
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.57792347 eV

  energy without entropy =     -299.57792347  energy(sigma->0) =     -299.57792347


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




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


    POTLOK:  cpu time    0.3179: real time    0.3196
    SETDIJ:  cpu time    0.0275: real time    0.0276
     EDDAV:  cpu time   20.8621: real time   20.9739
 BZINTS: Fermi energy:  6.985360;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.528042
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.7272: real time    0.7308
    MIXING:  cpu time    0.0093: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time   21.9470: real time   22.0642

 eigenvalue-minimisations  :  5984
 total energy-change (2. order) : 0.7827667E-04  (-0.3560674E-04)
 number of electron     452.9999975 magnetization       0.0970556
 augmentation part      131.9882495 magnetization       0.0640791

 Broyden mixing:
  rms(total) = 0.10605E-01    rms(broyden)= 0.10602E-01
  rms(prec ) = 0.13280E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7258
  2.3933  0.9592  0.9592  0.9757  0.4240  0.3234  0.1302  0.1964  0.1709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29602.38973189
  -Hartree energ DENC   =    -22828.59012084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.48352061
  PAW double counting   =     63352.47520194   -66196.23985367
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.32284340
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.57784519 eV

  energy without entropy =     -299.57784519  energy(sigma->0) =     -299.57784519


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




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


    POTLOK:  cpu time    0.3072: real time    0.3094
    SETDIJ:  cpu time    0.0275: real time    0.0277
     EDDAV:  cpu time   20.3946: real time   20.5075
 BZINTS: Fermi energy:  6.985412;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527800
       DOS:  cpu time    0.0029: real time    0.0030
    CHARGE:  cpu time    0.7090: real time    0.7124
    MIXING:  cpu time    0.0098: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time   21.4509: real time   21.5699

 eigenvalue-minimisations  :  5800
 total energy-change (2. order) : 0.2643978E-03  (-0.2367798E-04)
 number of electron     452.9999975 magnetization       0.0977697
 augmentation part      131.9857489 magnetization       0.0642757

 Broyden mixing:
  rms(total) = 0.84818E-02    rms(broyden)= 0.84781E-02
  rms(prec ) = 0.10068E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7316
  2.4841  1.1571  1.1571  0.9529  0.5351  0.3394  0.1302  0.1711  0.1947  0.1947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29602.38973189
  -Hartree energ DENC   =    -22828.65315730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.48558044
  PAW double counting   =     63351.63154206   -66195.41427325
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.24352292
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.57758079 eV

  energy without entropy =     -299.57758079  energy(sigma->0) =     -299.57758079


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




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


    POTLOK:  cpu time    0.3197: real time    0.3216
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   18.4822: real time   18.5783
 BZINTS: Fermi energy:  6.985377;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527896
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7182: real time    0.7217
    MIXING:  cpu time    0.0101: real time    0.0102
    --------------------------------------------
      LOOP:  cpu time   19.5607: real time   19.6624

 eigenvalue-minimisations  :  5104
 total energy-change (2. order) :-0.7169836E-04  (-0.6166591E-05)
 number of electron     452.9999975 magnetization       0.0991086
 augmentation part      131.9867126 magnetization       0.0654207

 Broyden mixing:
  rms(total) = 0.43529E-02    rms(broyden)= 0.43517E-02
  rms(prec ) = 0.47521E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8137
  2.5805  1.4891  1.4891  0.9661  0.7084  0.7084  0.3265  0.1302  0.1710  0.1961
  0.1850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29602.38973189
  -Hartree energ DENC   =    -22828.60732790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.48434763
  PAW double counting   =     63350.78813144   -66194.57185082
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.28720301
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.57765249 eV

  energy without entropy =     -299.57765249  energy(sigma->0) =     -299.57765249


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




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


    POTLOK:  cpu time    0.3007: real time    0.3026
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time   14.9806: real time   15.0626
 BZINTS: Fermi energy:  6.985441;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527846
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7032: real time    0.7067
    MIXING:  cpu time    0.0098: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time   16.0234: real time   16.1110

 eigenvalue-minimisations  :  4056
 total energy-change (2. order) : 0.5641745E-04  (-0.3264782E-05)
 number of electron     452.9999975 magnetization       0.1001989
 augmentation part      131.9851467 magnetization       0.0659155

 Broyden mixing:
  rms(total) = 0.18555E-02    rms(broyden)= 0.18539E-02
  rms(prec ) = 0.19740E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8419
  2.5609  1.5803  1.5803  0.9647  0.9086  0.9086  0.5917  0.3262  0.1302  0.1961
  0.1711  0.1841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29602.38973189
  -Hartree energ DENC   =    -22828.62771330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.48446880
  PAW double counting   =     63351.29350539   -66195.08309743
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.26100971
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.57759608 eV

  energy without entropy =     -299.57759608  energy(sigma->0) =     -299.57759608


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




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


    POTLOK:  cpu time    0.3096: real time    0.3115
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time   11.2225: real time   11.2865
 BZINTS: Fermi energy:  6.985391;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527800
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7571: real time    0.7610
    MIXING:  cpu time    0.0115: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time   12.3307: real time   12.4006

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.3814471E-04  (-0.8130915E-06)
 number of electron     452.9999975 magnetization       0.1013270
 augmentation part      131.9855760 magnetization       0.0665138

 Broyden mixing:
  rms(total) = 0.11025E-02    rms(broyden)= 0.11010E-02
  rms(prec ) = 0.12045E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8694
  2.5112  1.4806  1.4806  1.2573  1.2573  0.9357  0.6858  0.6858  0.3261  0.1302
  0.1961  0.1711  0.1843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29602.38973189
  -Hartree energ DENC   =    -22828.61599546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.48387227
  PAW double counting   =     63351.74316453   -66195.52762276
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.27722668
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.57755793 eV

  energy without entropy =     -299.57755793  energy(sigma->0) =     -299.57755793


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




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


    POTLOK:  cpu time    0.3144: real time    0.3162
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    9.9324: real time    9.9917
 BZINTS: Fermi energy:  6.985407;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527772
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6838: real time    0.6873
    MIXING:  cpu time    0.0094: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time   10.9693: real time   11.0340

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) : 0.2528980E-04  (-0.3399531E-06)
 number of electron     452.9999975 magnetization       0.1035053
 augmentation part      131.9852268 magnetization       0.0682329

 Broyden mixing:
  rms(total) = 0.91940E-03    rms(broyden)= 0.91810E-03
  rms(prec ) = 0.98760E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9764
  2.4994  2.4994  1.6979  1.6979  1.0717  0.9607  0.8109  0.8109  0.6133  0.3261
  0.1302  0.1961  0.1711  0.1842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29602.38973189
  -Hartree energ DENC   =    -22828.62013736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.48406072
  PAW double counting   =     63351.89496240   -66195.68140010
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.27126847
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.57753264 eV

  energy without entropy =     -299.57753264  energy(sigma->0) =     -299.57753264


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




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


    POTLOK:  cpu time    0.2922: real time    0.2940
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time    9.5693: real time    9.6237
 BZINTS: Fermi energy:  6.985391;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527736
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6797: real time    0.6831
    MIXING:  cpu time    0.0094: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time   10.5804: real time   10.6403

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) : 0.3303940E-04  (-0.6280690E-06)
 number of electron     452.9999975 magnetization       0.1087556
 augmentation part      131.9853184 magnetization       0.0725717

 Broyden mixing:
  rms(total) = 0.75700E-03    rms(broyden)= 0.75366E-03
  rms(prec ) = 0.82361E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2663
  6.8203  2.6004  1.6613  1.6613  1.0885  1.0885  0.8454  0.7980  0.7980  0.6254
  0.3261  0.1302  0.1961  0.1711  0.1842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29602.38973189
  -Hartree energ DENC   =    -22828.61707614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.48390984
  PAW double counting   =     63352.03537715   -66195.82009591
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.27586471
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.57749960 eV

  energy without entropy =     -299.57749960  energy(sigma->0) =     -299.57749960


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




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


    POTLOK:  cpu time    0.2795: real time    0.2812
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time    9.7062: real time    9.7603
 BZINTS: Fermi energy:  6.985377;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527646
       DOS:  cpu time    0.0028: real time    0.0028
    CHARGE:  cpu time    0.6687: real time    0.6720
    MIXING:  cpu time    0.0102: real time    0.0103
    --------------------------------------------
      LOOP:  cpu time   10.6944: real time   10.7537

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) : 0.8432777E-04  (-0.1574637E-05)
 number of electron     452.9999975 magnetization       0.1084211
 augmentation part      131.9853659 magnetization       0.0703726

 Broyden mixing:
  rms(total) = 0.36584E-02    rms(broyden)= 0.36539E-02
  rms(prec ) = 0.44156E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1533
  6.1944  2.6083  1.6416  1.6416  1.1174  1.1174  0.8473  0.8064  0.8064  0.6246
  0.3261  0.1302  0.1711  0.1961  0.1842  0.0401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29602.38973189
  -Hartree energ DENC   =    -22828.61684282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.48388850
  PAW double counting   =     63352.24470665   -66196.02867214
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.27674564
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.57741527 eV

  energy without entropy =     -299.57741527  energy(sigma->0) =     -299.57741527


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




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


    POTLOK:  cpu time    0.2749: real time    0.2768
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    9.1501: real time    9.2014
 BZINTS: Fermi energy:  6.985380;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527658
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6648: real time    0.6681
    MIXING:  cpu time    0.0106: real time    0.0106
    --------------------------------------------
      LOOP:  cpu time   10.1293: real time   10.1859

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.1006766E-04  (-0.2699867E-06)
 number of electron     452.9999975 magnetization       0.1078832
 augmentation part      131.9853837 magnetization       0.0699824

 Broyden mixing:
  rms(total) = 0.34921E-02    rms(broyden)= 0.34920E-02
  rms(prec ) = 0.41981E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0757
  5.8285  2.6104  1.6406  1.6406  1.1222  1.1222  0.8266  0.8050  0.8050  0.6256
  0.3261  0.1302  0.1961  0.1711  0.1842  0.1265  0.1265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29602.38973189
  -Hartree energ DENC   =    -22828.61709628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.48389238
  PAW double counting   =     63352.23074108   -66196.01476528
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.27644741
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.57742534 eV

  energy without entropy =     -299.57742534  energy(sigma->0) =     -299.57742534


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




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


    POTLOK:  cpu time    0.2671: real time    0.2685
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    8.8829: real time    8.9331
 BZINTS: Fermi energy:  6.985383;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527674
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6670: real time    0.6703
    MIXING:  cpu time    0.0112: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time    9.8572: real time    9.9123

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.1458968E-04  ( 0.8206792E-06)
 number of electron     452.9999975 magnetization       0.1117937
 augmentation part      131.9852829 magnetization       0.0739775

 Broyden mixing:
  rms(total) = 0.54005E-03    rms(broyden)= 0.51958E-03
  rms(prec ) = 0.52780E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1503
  7.1556  2.5916  1.5821  1.5821  1.2625  1.2625  0.8773  0.8773  0.8804  0.6278
  0.5977  0.3261  0.1302  0.1961  0.1711  0.1842  0.2000  0.2000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29602.38973189
  -Hartree energ DENC   =    -22828.61700884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.48390211
  PAW double counting   =     63352.18971159   -66195.97381499
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.27647998
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.57743993 eV

  energy without entropy =     -299.57743993  energy(sigma->0) =     -299.57743993


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




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


    POTLOK:  cpu time    0.2671: real time    0.2685
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    8.9426: real time    8.9922
 BZINTS: Fermi energy:  6.985386;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527636
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6598: real time    0.6630
    MIXING:  cpu time    0.0102: real time    0.0102
    --------------------------------------------
      LOOP:  cpu time    9.9085: real time    9.9628

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) : 0.3494498E-04  ( 0.8845786E-06)
 number of electron     452.9999975 magnetization       0.1136830
 augmentation part      131.9853426 magnetization       0.0746393

 Broyden mixing:
  rms(total) = 0.33304E-02    rms(broyden)= 0.33278E-02
  rms(prec ) = 0.39934E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0866
  5.8987  2.6029  1.5601  1.5601  1.3971  1.3971  0.9549  0.9549  0.8434  0.7253
  0.7253  0.6296  0.3261  0.1302  0.1961  0.1711  0.1842  0.1942  0.1942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29602.38973189
  -Hartree energ DENC   =    -22828.61815900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.48400746
  PAW double counting   =     63352.21752909   -66196.00234750
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.27468521
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.57740499 eV

  energy without entropy =     -299.57740499  energy(sigma->0) =     -299.57740499


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




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


    POTLOK:  cpu time    0.2650: real time    0.2664
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    8.8564: real time    8.9052
 BZINTS: Fermi energy:  6.985397;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527659
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6670: real time    0.6703
    MIXING:  cpu time    0.0112: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time    9.8286: real time    9.8822

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.1786403E-04  ( 0.1895610E-07)
 number of electron     452.9999975 magnetization       0.1170306
 augmentation part      131.9852497 magnetization       0.0773693

 Broyden mixing:
  rms(total) = 0.65884E-03    rms(broyden)= 0.64624E-03
  rms(prec ) = 0.73549E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1450
  4.8891  3.4646  2.4447  1.6757  1.6757  1.2234  1.2234  1.0380  0.9202  0.9202
  0.7417  0.6772  0.6124  0.3261  0.1302  0.1961  0.1711  0.1842  0.1931  0.1931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29602.38973189
  -Hartree energ DENC   =    -22828.61905771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.48410604
  PAW double counting   =     63352.12848128   -66195.91401707
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.27318557
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.57742285 eV

  energy without entropy =     -299.57742285  energy(sigma->0) =     -299.57742285


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




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


    POTLOK:  cpu time    0.2669: real time    0.2684
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    8.8292: real time    8.8784
 BZINTS: Fermi energy:  6.985399;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527654
       DOS:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    9.1248: real time    9.1755

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) : 0.5557449E-05  (-0.5594905E-07)
 number of electron     452.9999975 magnetization       0.1170306
 augmentation part      131.9852497 magnetization       0.0773693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29602.38973189
  -Hartree energ DENC   =    -22828.61985644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.48414183
  PAW double counting   =     63352.13515319   -66195.92098012
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.27212592
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.57741729 eV

  energy without entropy =     -299.57741729  energy(sigma->0) =     -299.57741729


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




 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 -74.4690       2 -74.3841       3 -74.4690       4 -74.4690       5 -74.3841
       6 -74.3841       7 -74.4446       8 -66.6164       9 -66.5668      10 -66.5802
      11 -66.5457      12 -66.5009      13 -66.5668      14 -66.6164      15 -66.5668
      16 -66.5802      17 -66.6164      18 -66.6164      19 -66.5009      20 -66.6164
      21 -66.6164      22 -66.5802      23 -66.5009      24 -85.4973      25 -85.6103
      26 -85.0767      27 -85.6103      28 -85.4973      29 -85.6103      30 -85.4973
      31 -85.0905      32 -85.4346      33 -85.5827      34 -85.4346      35 -85.5355
      36 -85.5598      37 -85.1785      38 -85.4460      39 -85.5827      40 -85.5598
      41 -85.5355      42 -85.4346      43 -85.1785      44 -85.4460      45 -85.5827
      46 -85.4346      47 -85.5827      48 -85.4346      49 -85.4460      50 -85.5598
      51 -85.4346      52 -85.1785      53 -85.5355      54 -85.5827      55 -85.5827
 
 
 
 E-fermi :   6.9854     XC(G=0): -10.6645     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6811      1.00000
      2     -51.6806      1.00000
      3     -51.6806      1.00000
      4     -51.6795      1.00000
      5     -51.6795      1.00000
      6     -51.6791      1.00000
      7     -51.6340      1.00000
      8     -51.6338      1.00000
      9     -51.6338      1.00000
     10     -51.6316      1.00000
     11     -51.6316      1.00000
     12     -51.6313      1.00000
     13     -51.6227      1.00000
     14     -51.6189      1.00000
     15     -51.6189      1.00000
     16     -51.6175      1.00000
     17     -51.6175      1.00000
     18     -51.6175      1.00000
     19     -51.6157      1.00000
     20     -51.6135      1.00000
     21     -51.6135      1.00000
     22     -51.6099      1.00000
     23     -51.6096      1.00000
     24     -51.6096      1.00000
     25     -51.6085      1.00000
     26     -51.6085      1.00000
     27     -51.6083      1.00000
     28     -51.6025      1.00000
     29     -51.6025      1.00000
     30     -51.6019      1.00000
     31     -51.6019      1.00000
     32     -51.6006      1.00000
     33     -51.5898      1.00000
     34     -51.5842      1.00000
     35     -51.5840      1.00000
     36     -51.5840      1.00000
     37     -51.5719      1.00000
     38     -51.5719      1.00000
     39     -51.5718      1.00000
     40     -51.5619      1.00000
     41     -51.5619      1.00000
     42     -51.5619      1.00000
     43     -51.5574      1.00000
     44     -51.5569      1.00000
     45     -51.5569      1.00000
     46     -51.4606      1.00000
     47     -51.4606      1.00000
     48     -51.4606      1.00000
     49      -8.7798      1.00000
     50      -7.9436      1.00000
     51      -7.9125      1.00000
     52      -7.9125      1.00000
     53      -7.8807      1.00000
     54      -7.8807      1.00000
     55      -7.8114      1.00000
     56      -7.1802      1.00000
     57      -6.9432      1.00000
     58      -6.9432      1.00000
     59      -6.8983      1.00000
     60      -6.8560      1.00000
     61      -6.8560      1.00000
     62      -6.7731      1.00000
     63      -6.7731      1.00000
     64      -6.7523      1.00000
     65      -6.7300      1.00000
     66      -6.7300      1.00000
     67      -6.5356      1.00000
     68      -6.5150      1.00000
     69      -6.5150      1.00000
     70      -6.4603      1.00000
     71      -6.3442      1.00000
     72      -6.3442      1.00000
     73      -6.2077      1.00000
     74      -6.2077      1.00000
     75      -6.1801      1.00000
     76      -6.1437      1.00000
     77      -5.9929      1.00000
     78      -5.9025      1.00000
     79      -5.9025      1.00000
     80      -5.7679      1.00000
     81      -1.5707      1.00000
     82      -0.7768      1.00000
     83      -0.4062      1.00000
     84      -0.2323      1.00000
     85      -0.2323      1.00000
     86       0.0303      1.00000
     87       0.0303      1.00000
     88       0.0938      1.00000
     89       0.1389      1.00000
     90       0.1389      1.00000
     91       0.4207      1.00000
     92       0.4207      1.00000
     93       0.4870      1.00000
     94       0.5859      1.00000
     95       0.5859      1.00000
     96       0.8615      1.00000
     97       0.9567      1.00000
     98       0.9567      1.00000
     99       1.0233      1.00000
    100       1.0233      1.00000
    101       1.0484      1.00000
    102       1.1262      1.00000
    103       1.1728      1.00000
    104       1.1728      1.00000
    105       1.3859      1.00000
    106       1.6717      1.00000
    107       1.6717      1.00000
    108       1.8013      1.00000
    109       1.8038      1.00000
    110       1.8038      1.00000
    111       1.8599      1.00000
    112       1.9364      1.00000
    113       1.9364      1.00000
    114       1.9457      1.00000
    115       1.9508      1.00000
    116       1.9508      1.00000
    117       1.9656      1.00000
    118       1.9837      1.00000
    119       1.9837      1.00000
    120       2.0267      1.00000
    121       2.0518      1.00000
    122       2.0518      1.00000
    123       2.0712      1.00000
    124       2.1243      1.00000
    125       2.1243      1.00000
    126       2.1559      1.00000
    127       2.2395      1.00000
    128       2.2806      1.00000
    129       2.2806      1.00000
    130       2.3515      1.00000
    131       2.3515      1.00000
    132       2.4836      1.00000
    133       2.4836      1.00000
    134       2.5175      1.00000
    135       2.5175      1.00000
    136       2.8081      1.00000
    137       2.8691      1.00000
    138       2.8870      1.00000
    139       2.8870      1.00000
    140       2.9250      1.00000
    141       2.9663      1.00000
    142       2.9663      1.00000
    143       2.9822      1.00000
    144       3.0257      1.00000
    145       3.0257      1.00000
    146       3.0307      1.00000
    147       3.0444      1.00000
    148       3.0444      1.00000
    149       3.0939      1.00000
    150       3.0939      1.00000
    151       3.2132      1.00000
    152       3.2395      1.00000
    153       3.2395      1.00000
    154       3.2752      1.00000
    155       3.4144      1.00000
    156       3.4144      1.00000
    157       3.5576      1.00000
    158       3.6300      1.00000
    159       3.8740      1.00000
    160       3.9617      1.00000
    161       3.9617      1.00000
    162       4.0690      1.00000
    163       4.0690      1.00000
    164       4.1764      1.00000
    165       4.1948      1.00000
    166       4.1948      1.00000
    167       4.2403      1.00000
    168       4.4537      1.00000
    169       4.5090      1.00000
    170       4.5090      1.00000
    171       4.6648      1.00000
    172       4.7260      1.00000
    173       4.7260      1.00000
    174       4.7862      1.00000
    175       4.7862      1.00000
    176       4.8970      1.00000
    177       5.1109      1.00000
    178       5.1109      1.00000
    179       5.1611      1.00000
    180       5.1611      1.00000
    181       5.2308      1.00000
    182       5.2809      1.00000
    183       5.2982      1.00000
    184       5.2982      1.00000
    185       5.3406      1.00000
    186       5.5592      1.00000
    187       5.5923      1.00000
    188       5.5923      1.00000
    189       5.6199      1.00000
    190       5.6205      1.00000
    191       5.6205      1.00000
    192       5.6242      1.00000
    193       5.6351      1.00000
    194       5.6366      1.00000
    195       5.6366      1.00000
    196       5.6526      1.00000
    197       5.6526      1.00000
    198       5.6697      1.00000
    199       5.6697      1.00000
    200       5.6765      1.00000
    201       5.6881      1.00000
    202       5.6992      1.00000
    203       5.6992      1.00000
    204       5.7387      1.00000
    205       5.7387      1.00000
    206       5.7616      1.00000
    207       5.7635      1.00000
    208       5.8154      1.00000
    209       5.8154      1.00000
    210       5.8965      1.00000
    211       5.8965      1.00000
    212       5.9719      1.00000
    213       5.9805      1.00000
    214       5.9805      1.00000
    215       6.0927      1.00000
    216       6.1089      1.00000
    217       6.1089      1.00000
    218       6.1119      1.00000
    219       6.2422      1.00000
    220       6.2422      1.00000
    221       6.2749      1.00000
    222       6.3435      1.00000
    223       6.3520      1.00000
    224       6.3520      1.00000
    225       6.4365      1.13841
    226       6.5457      1.20277
    227       6.5913      1.20052
    228       6.5913      1.19155
    229       6.6289      0.88836
    230       6.6289      0.80247
    231       6.7408      0.47218
    232       6.7800      0.32570
    233       6.7800      0.26007
    234       6.9493      0.00899
    235       6.9493      0.00755
    236       6.9593      0.00317
    237       7.9765      0.00000
    238       7.9803      0.00000
    239       7.9803      0.00000
    240       7.9964      0.00000
    241       7.9964      0.00000
    242       8.0761      0.00000
    243       8.0821      0.00000
    244       8.0821      0.00000
    245       8.0987      0.00000
    246       8.1385      0.00000
    247       8.1781      0.00000
    248       8.1781      0.00000
    249       8.2116      0.00000
    250       8.2116      0.00000
    251       8.2148      0.00000
    252       8.3810      0.00000
    253       8.3810      0.00000
    254       8.4507      0.00000
    255       8.4569      0.00000
    256       8.4569      0.00000
    257       8.6066      0.00000
    258       9.0551      0.00000
    259       9.2690      0.00000
    260       9.2690      0.00000
    261       9.8062      0.00000
    262      10.8120      0.00000
    263      10.8120      0.00000
    264      10.8387      0.00000
    265      11.0246      0.00000
    266      11.0246      0.00000
    267      11.1153      0.00000
    268      11.2127      0.00000
    269      11.2127      0.00000
    270      11.4046      0.00000
    271      11.4983      0.00000
    272      11.4983      0.00000
    273      11.6539      0.00000
    274      11.6539      0.00000
    275      11.7476      0.00000
    276      11.8430      0.00000
    277      11.9965      0.00000
    278      12.1924      0.00000
    279      12.1924      0.00000
    280      12.2833      0.00000
    281      12.2833      0.00000
    282      12.3962      0.00000
    283      12.5708      0.00000
    284      12.6102      0.00000
    285      12.6102      0.00000
    286      12.6956      0.00000
    287      12.7576      0.00000
    288      12.7576      0.00000
    289      12.9259      0.00000
    290      12.9797      0.00000
    291      12.9797      0.00000
    292      12.9858      0.00000
    293      12.9858      0.00000
    294      13.0417      0.00000
    295      13.0461      0.00000
    296      13.0787      0.00000
    297      13.0787      0.00000
    298      13.1817      0.00000
    299      13.1817      0.00000
    300      13.3192      0.00000
    301      13.3192      0.00000
    302      13.3603      0.00000
    303      13.6238      0.00000
    304      13.6238      0.00000
    305      13.6890      0.00000
    306      13.7371      0.00000
    307      13.8751      0.00000
    308      13.8751      0.00000
    309      14.2695      0.00000
    310      14.2695      0.00000
    311      14.4730      0.00000
    312      14.4730      0.00000
    313      14.7206      0.00000
    314      14.7206      0.00000
    315      14.7746      0.00000
    316      14.8420      0.00000
    317      14.8772      0.00000
    318      14.9612      0.00000
    319      14.9612      0.00000
    320      14.9818      0.00000
    321      15.0846      0.00000
    322      15.1508      0.00000
    323      15.1508      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6811      1.00000
      2     -51.6806      1.00000
      3     -51.6806      1.00000
      4     -51.6795      1.00000
      5     -51.6795      1.00000
      6     -51.6791      1.00000
      7     -51.6340      1.00000
      8     -51.6338      1.00000
      9     -51.6338      1.00000
     10     -51.6316      1.00000
     11     -51.6316      1.00000
     12     -51.6314      1.00000
     13     -51.6226      1.00000
     14     -51.6189      1.00000
     15     -51.6189      1.00000
     16     -51.6175      1.00000
     17     -51.6175      1.00000
     18     -51.6175      1.00000
     19     -51.6157      1.00000
     20     -51.6136      1.00000
     21     -51.6135      1.00000
     22     -51.6098      1.00000
     23     -51.6096      1.00000
     24     -51.6096      1.00000
     25     -51.6086      1.00000
     26     -51.6085      1.00000
     27     -51.6083      1.00000
     28     -51.6025      1.00000
     29     -51.6025      1.00000
     30     -51.6019      1.00000
     31     -51.6019      1.00000
     32     -51.6006      1.00000
     33     -51.5898      1.00000
     34     -51.5842      1.00000
     35     -51.5840      1.00000
     36     -51.5840      1.00000
     37     -51.5719      1.00000
     38     -51.5718      1.00000
     39     -51.5718      1.00000
     40     -51.5619      1.00000
     41     -51.5619      1.00000
     42     -51.5619      1.00000
     43     -51.5574      1.00000
     44     -51.5569      1.00000
     45     -51.5569      1.00000
     46     -51.4606      1.00000
     47     -51.4606      1.00000
     48     -51.4606      1.00000
     49      -8.5501      1.00000
     50      -8.5129      1.00000
     51      -7.8914      1.00000
     52      -7.8812      1.00000
     53      -7.8445      1.00000
     54      -7.8289      1.00000
     55      -7.3526      1.00000
     56      -7.2912      1.00000
     57      -7.1671      1.00000
     58      -7.0910      1.00000
     59      -7.0851      1.00000
     60      -6.9438      1.00000
     61      -6.7348      1.00000
     62      -6.7200      1.00000
     63      -6.6932      1.00000
     64      -6.6366      1.00000
     65      -6.6268      1.00000
     66      -6.6100      1.00000
     67      -6.5740      1.00000
     68      -6.4607      1.00000
     69      -6.4428      1.00000
     70      -6.3731      1.00000
     71      -6.3494      1.00000
     72      -6.3445      1.00000
     73      -6.3061      1.00000
     74      -6.2981      1.00000
     75      -6.2654      1.00000
     76      -6.0525      1.00000
     77      -5.9828      1.00000
     78      -5.9253      1.00000
     79      -5.9216      1.00000
     80      -5.8203      1.00000
     81      -1.0481      1.00000
     82      -0.9827      1.00000
     83      -0.5570      1.00000
     84      -0.3846      1.00000
     85      -0.0809      1.00000
     86       0.0147      1.00000
     87       0.0967      1.00000
     88       0.1763      1.00000
     89       0.2185      1.00000
     90       0.2200      1.00000
     91       0.2596      1.00000
     92       0.2904      1.00000
     93       0.3370      1.00000
     94       0.3405      1.00000
     95       0.4992      1.00000
     96       0.5919      1.00000
     97       0.6940      1.00000
     98       0.9734      1.00000
     99       1.0961      1.00000
    100       1.1468      1.00000
    101       1.1557      1.00000
    102       1.1897      1.00000
    103       1.3086      1.00000
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    105       1.3877      1.00000
    106       1.4282      1.00000
    107       1.4848      1.00000
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    110       1.5620      1.00000
    111       1.7431      1.00000
    112       1.7932      1.00000
    113       1.8033      1.00000
    114       1.8117      1.00000
    115       1.8203      1.00000
    116       1.8535      1.00000
    117       1.8716      1.00000
    118       1.8917      1.00000
    119       1.9028      1.00000
    120       2.1204      1.00000
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    128       2.5070      1.00000
    129       2.5347      1.00000
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    133       2.5996      1.00000
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    136       2.6591      1.00000
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    138       2.7817      1.00000
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    140       2.8577      1.00000
    141       2.9325      1.00000
    142       2.9495      1.00000
    143       2.9723      1.00000
    144       3.0308      1.00000
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    146       3.0988      1.00000
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    170       4.2890      1.00000
    171       4.3283      1.00000
    172       4.3712      1.00000
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    174       4.7722      1.00000
    175       4.8964      1.00000
    176       4.9260      1.00000
    177       5.1035      1.00000
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    179       5.2844      1.00000
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    181       5.3222      1.00000
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    185       5.4423      1.00000
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    194       5.6152      1.00000
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    198       5.6542      1.00000
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    200       5.6638      1.00000
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    207       5.7654      1.00000
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    211       5.8318      1.00000
    212       5.9195      1.00000
    213       5.9411      1.00000
    214       5.9777      1.00000
    215       5.9905      1.00000
    216       6.0664      1.00000
    217       6.1265      1.00000
    218       6.1582      1.00000
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    220       6.1900      1.00000
    221       6.2199      1.00000
    222       6.3111      1.00000
    223       6.3169      1.00000
    224       6.3477      1.00000
    225       6.6635      1.11701
    226       6.7771      0.95277
    227       6.8074      0.88427
    228       6.9384      0.40752
    229       7.1124      0.06916
    230       7.1527      0.04529
    231       7.1831      0.01525
    232       7.2220      0.00339
    233       7.2914     -0.00332
    234       7.3073     -0.00046
    235       7.3607     -0.00061
    236       7.4068     -0.00030
    237       7.4633      0.00000
    238       7.4971      0.00000
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    242       7.6366      0.00000
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    244       7.7110      0.00000
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    248       8.0216      0.00000
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    250       8.1506      0.00000
    251       8.1563      0.00000
    252       8.1684      0.00000
    253       8.2347      0.00000
    254       8.2705      0.00000
    255       8.3075      0.00000
    256       8.3852      0.00000
    257       9.3498      0.00000
    258       9.6016      0.00000
    259      10.0238      0.00000
    260      10.0798      0.00000
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    262      10.3266      0.00000
    263      10.4137      0.00000
    264      10.4710      0.00000
    265      10.5388      0.00000
    266      10.7105      0.00000
    267      11.0953      0.00000
    268      11.1667      0.00000
    269      11.2213      0.00000
    270      11.4514      0.00000
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    275      11.8040      0.00000
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    277      11.9379      0.00000
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    279      12.1227      0.00000
    280      12.2081      0.00000
    281      12.4429      0.00000
    282      12.5084      0.00000
    283      12.6576      0.00000
    284      12.7624      0.00000
    285      12.8001      0.00000
    286      12.8122      0.00000
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    288      12.8935      0.00000
    289      12.8937      0.00000
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    292      13.0396      0.00000
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    294      13.0947      0.00000
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    296      13.2601      0.00000
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    298      13.2975      0.00000
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    300      13.4087      0.00000
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    305      13.6658      0.00000
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    307      13.8655      0.00000
    308      13.9195      0.00000
    309      13.9532      0.00000
    310      13.9642      0.00000
    311      14.0086      0.00000
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    315      14.3075      0.00000
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    318      14.4176      0.00000
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    320      14.6488      0.00000
    321      14.6861      0.00000
    322      14.7505      0.00000
    323      14.8686      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6810      1.00000
      2     -51.6806      1.00000
      3     -51.6806      1.00000
      4     -51.6795      1.00000
      5     -51.6795      1.00000
      6     -51.6791      1.00000
      7     -51.6340      1.00000
      8     -51.6338      1.00000
      9     -51.6338      1.00000
     10     -51.6316      1.00000
     11     -51.6316      1.00000
     12     -51.6314      1.00000
     13     -51.6226      1.00000
     14     -51.6189      1.00000
     15     -51.6189      1.00000
     16     -51.6175      1.00000
     17     -51.6175      1.00000
     18     -51.6175      1.00000
     19     -51.6157      1.00000
     20     -51.6136      1.00000
     21     -51.6135      1.00000
     22     -51.6098      1.00000
     23     -51.6096      1.00000
     24     -51.6096      1.00000
     25     -51.6086      1.00000
     26     -51.6085      1.00000
     27     -51.6083      1.00000
     28     -51.6025      1.00000
     29     -51.6025      1.00000
     30     -51.6019      1.00000
     31     -51.6019      1.00000
     32     -51.6006      1.00000
     33     -51.5898      1.00000
     34     -51.5842      1.00000
     35     -51.5840      1.00000
     36     -51.5840      1.00000
     37     -51.5719      1.00000
     38     -51.5719      1.00000
     39     -51.5718      1.00000
     40     -51.5619      1.00000
     41     -51.5619      1.00000
     42     -51.5619      1.00000
     43     -51.5574      1.00000
     44     -51.5569      1.00000
     45     -51.5569      1.00000
     46     -51.4606      1.00000
     47     -51.4606      1.00000
     48     -51.4606      1.00000
     49      -8.3589      1.00000
     50      -8.3260      1.00000
     51      -8.3096      1.00000
     52      -8.2782      1.00000
     53      -7.5709      1.00000
     54      -7.5389      1.00000
     55      -7.5104      1.00000
     56      -7.4509      1.00000
     57      -7.1069      1.00000
     58      -7.1043      1.00000
     59      -7.0556      1.00000
     60      -6.9170      1.00000
     61      -6.6511      1.00000
     62      -6.6448      1.00000
     63      -6.6172      1.00000
     64      -6.5987      1.00000
     65      -6.5808      1.00000
     66      -6.5637      1.00000
     67      -6.5284      1.00000
     68      -6.5208      1.00000
     69      -6.4671      1.00000
     70      -6.4192      1.00000
     71      -6.4180      1.00000
     72      -6.3665      1.00000
     73      -6.3648      1.00000
     74      -6.2892      1.00000
     75      -6.2666      1.00000
     76      -6.0211      1.00000
     77      -6.0019      1.00000
     78      -5.9905      1.00000
     79      -5.8823      1.00000
     80      -5.8526      1.00000
     81      -0.8138      1.00000
     82      -0.7277      1.00000
     83      -0.6715      1.00000
     84      -0.5109      1.00000
     85      -0.3366      1.00000
     86      -0.2920      1.00000
     87      -0.2147      1.00000
     88       0.1922      1.00000
     89       0.3147      1.00000
     90       0.3376      1.00000
     91       0.3649      1.00000
     92       0.4947      1.00000
     93       0.6340      1.00000
     94       0.6678      1.00000
     95       0.6899      1.00000
     96       0.7229      1.00000
     97       0.8048      1.00000
     98       0.9054      1.00000
     99       0.9306      1.00000
    100       0.9590      1.00000
    101       1.1135      1.00000
    102       1.1241      1.00000
    103       1.1449      1.00000
    104       1.1700      1.00000
    105       1.2110      1.00000
    106       1.2346      1.00000
    107       1.2347      1.00000
    108       1.2520      1.00000
    109       1.3136      1.00000
    110       1.3846      1.00000
    111       1.4788      1.00000
    112       1.5932      1.00000
    113       1.8620      1.00000
    114       1.9312      1.00000
    115       1.9663      1.00000
    116       1.9898      1.00000
    117       2.0060      1.00000
    118       2.0399      1.00000
    119       2.1005      1.00000
    120       2.1588      1.00000
    121       2.2776      1.00000
    122       2.3014      1.00000
    123       2.3234      1.00000
    124       2.4567      1.00000
    125       2.5051      1.00000
    126       2.5099      1.00000
    127       2.5605      1.00000
    128       2.5880      1.00000
    129       2.6381      1.00000
    130       2.6546      1.00000
    131       2.6739      1.00000
    132       2.7109      1.00000
    133       2.7174      1.00000
    134       2.7187      1.00000
    135       2.7323      1.00000
    136       2.7355      1.00000
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    138       2.7792      1.00000
    139       2.7919      1.00000
    140       2.8006      1.00000
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    142       2.8465      1.00000
    143       2.8919      1.00000
    144       2.8986      1.00000
    145       2.9269      1.00000
    146       3.0239      1.00000
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    148       3.0820      1.00000
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    150       3.1519      1.00000
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    152       3.2832      1.00000
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    154       3.3771      1.00000
    155       3.4281      1.00000
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    157       3.7351      1.00000
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    160       3.9288      1.00000
    161       3.9702      1.00000
    162       4.0108      1.00000
    163       4.0721      1.00000
    164       4.0887      1.00000
    165       4.1256      1.00000
    166       4.1721      1.00000
    167       4.1906      1.00000
    168       4.2070      1.00000
    169       4.2794      1.00000
    170       4.3217      1.00000
    171       4.3955      1.00000
    172       4.4023      1.00000
    173       4.8314      1.00000
    174       4.8980      1.00000
    175       4.9319      1.00000
    176       4.9358      1.00000
    177       5.1965      1.00000
    178       5.2186      1.00000
    179       5.2298      1.00000
    180       5.2442      1.00000
    181       5.2745      1.00000
    182       5.3227      1.00000
    183       5.3991      1.00000
    184       5.4057      1.00000
    185       5.4302      1.00000
    186       5.4382      1.00000
    187       5.4622      1.00000
    188       5.4751      1.00000
    189       5.5484      1.00000
    190       5.5576      1.00000
    191       5.5812      1.00000
    192       5.5988      1.00000
    193       5.6005      1.00000
    194       5.6089      1.00000
    195       5.6416      1.00000
    196       5.6424      1.00000
    197       5.6453      1.00000
    198       5.6499      1.00000
    199       5.6566      1.00000
    200       5.6660      1.00000
    201       5.6710      1.00000
    202       5.6789      1.00000
    203       5.6903      1.00000
    204       5.7038      1.00000
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    206       5.7223      1.00000
    207       5.7255      1.00000
    208       5.7404      1.00000
    209       5.8019      1.00000
    210       5.8539      1.00000
    211       5.8930      1.00000
    212       5.9062      1.00000
    213       5.9146      1.00000
    214       5.9295      1.00000
    215       5.9464      1.00000
    216       5.9762      1.00000
    217       5.9837      1.00000
    218       5.9891      1.00000
    219       6.0173      1.00000
    220       6.0247      1.00000
    221       6.2080      1.00000
    222       6.2250      1.00000
    223       6.2906      1.00000
    224       6.3478      1.00000
    225       7.0701      0.53765
    226       7.1692      0.17147
    227       7.1849      0.10224
    228       7.2759     -0.05792
    229       7.2759     -0.01659
    230       7.2920     -0.01406
    231       7.3557     -0.02443
    232       7.3671     -0.01777
    233       7.4052     -0.01363
    234       7.4428     -0.00119
    235       7.4475     -0.00085
    236       7.4874     -0.00038
    237       7.5418      0.00000
    238       7.5925      0.00000
    239       7.6106      0.00000
    240       7.6212      0.00000
    241       7.6499      0.00000
    242       7.6598      0.00000
    243       7.6985      0.00000
    244       7.7002      0.00000
    245       7.7116      0.00000
    246       7.7308      0.00000
    247       7.7506      0.00000
    248       7.7940      0.00000
    249       7.8245      0.00000
    250       7.8280      0.00000
    251       7.8648      0.00000
    252       7.9623      0.00000
    253       8.0657      0.00000
    254       8.1575      0.00000
    255       8.2075      0.00000
    256       8.2562      0.00000
    257       9.5019      0.00000
    258      10.0115      0.00000
    259      10.0588      0.00000
    260      10.0944      0.00000
    261      10.3349      0.00000
    262      10.3736      0.00000
    263      10.4691      0.00000
    264      10.5468      0.00000
    265      10.6267      0.00000
    266      10.6823      0.00000
    267      10.7298      0.00000
    268      10.8485      0.00000
    269      10.9396      0.00000
    270      10.9905      0.00000
    271      11.0957      0.00000
    272      11.1157      0.00000
    273      11.3441      0.00000
    274      11.4695      0.00000
    275      11.6180      0.00000
    276      11.7591      0.00000
    277      11.9623      0.00000
    278      12.0190      0.00000
    279      12.0707      0.00000
    280      12.1838      0.00000
    281      12.2838      0.00000
    282      12.3699      0.00000
    283      12.5435      0.00000
    284      12.5879      0.00000
    285      12.7151      0.00000
    286      12.7874      0.00000
    287      12.8230      0.00000
    288      12.8521      0.00000
    289      12.8740      0.00000
    290      12.9798      0.00000
    291      12.9925      0.00000
    292      13.1139      0.00000
    293      13.1382      0.00000
    294      13.1817      0.00000
    295      13.2492      0.00000
    296      13.3109      0.00000
    297      13.3259      0.00000
    298      13.3798      0.00000
    299      13.3911      0.00000
    300      13.4388      0.00000
    301      13.4422      0.00000
    302      13.5308      0.00000
    303      13.5608      0.00000
    304      13.6159      0.00000
    305      13.6850      0.00000
    306      13.7075      0.00000
    307      13.7553      0.00000
    308      13.7943      0.00000
    309      13.8395      0.00000
    310      13.8593      0.00000
    311      14.0297      0.00000
    312      14.0534      0.00000
    313      14.2492      0.00000
    314      14.3262      0.00000
    315      14.3865      0.00000
    316      14.5648      0.00000
    317      14.5667      0.00000
    318      14.6228      0.00000
    319      14.7491      0.00000
    320      14.8788      0.00000
    321      14.9854      0.00000
    322      15.0613      0.00000
    323      15.0767      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6810      1.00000
      2     -51.6806      1.00000
      3     -51.6806      1.00000
      4     -51.6795      1.00000
      5     -51.6795      1.00000
      6     -51.6791      1.00000
      7     -51.6340      1.00000
      8     -51.6338      1.00000
      9     -51.6338      1.00000
     10     -51.6316      1.00000
     11     -51.6316      1.00000
     12     -51.6314      1.00000
     13     -51.6227      1.00000
     14     -51.6189      1.00000
     15     -51.6189      1.00000
     16     -51.6175      1.00000
     17     -51.6175      1.00000
     18     -51.6175      1.00000
     19     -51.6157      1.00000
     20     -51.6135      1.00000
     21     -51.6135      1.00000
     22     -51.6099      1.00000
     23     -51.6097      1.00000
     24     -51.6097      1.00000
     25     -51.6085      1.00000
     26     -51.6085      1.00000
     27     -51.6083      1.00000
     28     -51.6025      1.00000
     29     -51.6025      1.00000
     30     -51.6019      1.00000
     31     -51.6019      1.00000
     32     -51.6006      1.00000
     33     -51.5898      1.00000
     34     -51.5842      1.00000
     35     -51.5840      1.00000
     36     -51.5840      1.00000
     37     -51.5719      1.00000
     38     -51.5718      1.00000
     39     -51.5718      1.00000
     40     -51.5619      1.00000
     41     -51.5619      1.00000
     42     -51.5618      1.00000
     43     -51.5574      1.00000
     44     -51.5569      1.00000
     45     -51.5569      1.00000
     46     -51.4606      1.00000
     47     -51.4606      1.00000
     48     -51.4606      1.00000
     49      -8.2767      1.00000
     50      -8.2525      1.00000
     51      -8.2525      1.00000
     52      -8.2477      1.00000
     53      -7.7844      1.00000
     54      -7.7844      1.00000
     55      -7.7688      1.00000
     56      -7.5678      1.00000
     57      -6.8377      1.00000
     58      -6.8377      1.00000
     59      -6.8022      1.00000
     60      -6.7686      1.00000
     61      -6.6131      1.00000
     62      -6.6131      1.00000
     63      -6.5694      1.00000
     64      -6.5694      1.00000
     65      -6.5669      1.00000
     66      -6.5578      1.00000
     67      -6.5578      1.00000
     68      -6.5205      1.00000
     69      -6.4866      1.00000
     70      -6.4866      1.00000
     71      -6.4313      1.00000
     72      -6.4313      1.00000
     73      -6.3821      1.00000
     74      -6.3821      1.00000
     75      -6.3641      1.00000
     76      -6.0561      1.00000
     77      -6.0085      1.00000
     78      -6.0085      1.00000
     79      -5.9180      1.00000
     80      -5.8696      1.00000
     81      -0.7592      1.00000
     82      -0.6365      1.00000
     83      -0.6365      1.00000
     84      -0.4840      1.00000
     85      -0.3937      1.00000
     86      -0.3937      1.00000
     87      -0.1870      1.00000
     88       0.3347      1.00000
     89       0.3375      1.00000
     90       0.3375      1.00000
     91       0.4569      1.00000
     92       0.4960      1.00000
     93       0.4960      1.00000
     94       0.5456      1.00000
     95       0.5519      1.00000
     96       0.5519      1.00000
     97       0.8223      1.00000
     98       0.9519      1.00000
     99       0.9519      1.00000
    100       0.9886      1.00000
    101       1.0227      1.00000
    102       1.0227      1.00000
    103       1.0900      1.00000
    104       1.0900      1.00000
    105       1.1334      1.00000
    106       1.1334      1.00000
    107       1.3811      1.00000
    108       1.4784      1.00000
    109       1.6819      1.00000
    110       1.6819      1.00000
    111       1.8085      1.00000
    112       1.8406      1.00000
    113       1.8644      1.00000
    114       1.8644      1.00000
    115       1.8947      1.00000
    116       1.9368      1.00000
    117       1.9368      1.00000
    118       1.9811      1.00000
    119       1.9811      1.00000
    120       2.0189      1.00000
    121       2.3063      1.00000
    122       2.3548      1.00000
    123       2.3548      1.00000
    124       2.4146      1.00000
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    127       2.5263      1.00000
    128       2.5263      1.00000
    129       2.5383      1.00000
    130       2.5417      1.00000
    131       2.5521      1.00000
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    133       2.5863      1.00000
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    135       2.6221      1.00000
    136       2.6221      1.00000
    137       2.6323      1.00000
    138       2.7593      1.00000
    139       2.7759      1.00000
    140       2.7759      1.00000
    141       2.7830      1.00000
    142       2.8531      1.00000
    143       2.8645      1.00000
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    148       3.0451      1.00000
    149       3.0567      1.00000
    150       3.0726      1.00000
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    152       3.1165      1.00000
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    154       3.4062      1.00000
    155       3.4551      1.00000
    156       3.6418      1.00000
    157       3.7309      1.00000
    158       3.7309      1.00000
    159       3.7597      1.00000
    160       3.8176      1.00000
    161       3.8176      1.00000
    162       4.0570      1.00000
    163       4.0570      1.00000
    164       4.2676      1.00000
    165       4.4664      1.00000
    166       4.5531      1.00000
    167       4.5697      1.00000
    168       4.5697      1.00000
    169       4.8446      1.00000
    170       4.8640      1.00000
    171       4.8640      1.00000
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    173       4.9571      1.00000
    174       4.9739      1.00000
    175       4.9768      1.00000
    176       4.9768      1.00000
    177       5.1599      1.00000
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    179       5.1646      1.00000
    180       5.2066      1.00000
    181       5.2066      1.00000
    182       5.2170      1.00000
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    184       5.2215      1.00000
    185       5.3322      1.00000
    186       5.3322      1.00000
    187       5.3644      1.00000
    188       5.4617      1.00000
    189       5.5233      1.00000
    190       5.5233      1.00000
    191       5.5300      1.00000
    192       5.5383      1.00000
    193       5.5720      1.00000
    194       5.5720      1.00000
    195       5.6197      1.00000
    196       5.6197      1.00000
    197       5.6292      1.00000
    198       5.6292      1.00000
    199       5.6342      1.00000
    200       5.6472      1.00000
    201       5.6570      1.00000
    202       5.6570      1.00000
    203       5.6634      1.00000
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    205       5.7613      1.00000
    206       5.7613      1.00000
    207       5.7779      1.00000
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    209       5.7838      1.00000
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    214       5.9322      1.00000
    215       5.9322      1.00000
    216       5.9791      1.00000
    217       5.9791      1.00000
    218       5.9798      1.00000
    219       6.0082      1.00000
    220       6.0082      1.00000
    221       6.0296      1.00000
    222       6.0296      1.00000
    223       6.0465      1.00000
    224       6.1022      1.00000
    225       7.1179      0.33427
    226       7.1179      0.20807
    227       7.1350      0.14208
    228       7.3168     -0.05324
    229       7.3235     -0.03012
    230       7.3235     -0.02267
    231       7.3451     -0.02325
    232       7.3995     -0.02372
    233       7.3995     -0.01581
    234       7.4752     -0.00151
    235       7.4752     -0.00120
    236       7.5058     -0.00052
    237       7.5058      0.00000
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    239       7.6021      0.00000
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    241       7.6318      0.00000
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    244       7.7616      0.00000
    245       7.8648      0.00000
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    248       7.9460      0.00000
    249       8.1240      0.00000
    250       8.1240      0.00000
    251       8.1431      0.00000
    252       8.2087      0.00000
    253       8.2087      0.00000
    254       8.3086      0.00000
    255       8.3328      0.00000
    256       8.3328      0.00000
    257       8.9243      0.00000
    258       9.6154      0.00000
    259       9.6154      0.00000
    260       9.8115      0.00000
    261       9.9370      0.00000
    262      10.2315      0.00000
    263      10.2315      0.00000
    264      10.2826      0.00000
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    267      10.3449      0.00000
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    272      11.1129      0.00000
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    275      11.5987      0.00000
    276      11.7102      0.00000
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    279      11.7587      0.00000
    280      12.0290      0.00000
    281      12.0503      0.00000
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    283      12.0705      0.00000
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    285      12.2606      0.00000
    286      12.4424      0.00000
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    300      13.6646      0.00000
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    320      15.0584      0.00000
    321      15.0899      0.00000
    322      15.1160      0.00000
    323      15.2121      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6859      1.00000
      2     -51.6854      1.00000
      3     -51.6854      1.00000
      4     -51.6843      1.00000
      5     -51.6843      1.00000
      6     -51.6839      1.00000
      7     -51.6392      1.00000
      8     -51.6390      1.00000
      9     -51.6390      1.00000
     10     -51.6366      1.00000
     11     -51.6366      1.00000
     12     -51.6364      1.00000
     13     -51.6213      1.00000
     14     -51.6184      1.00000
     15     -51.6176      1.00000
     16     -51.6176      1.00000
     17     -51.6164      1.00000
     18     -51.6164      1.00000
     19     -51.6153      1.00000
     20     -51.6150      1.00000
     21     -51.6150      1.00000
     22     -51.6147      1.00000
     23     -51.6147      1.00000
     24     -51.6145      1.00000
     25     -51.6130      1.00000
     26     -51.6127      1.00000
     27     -51.6127      1.00000
     28     -51.5981      1.00000
     29     -51.5981      1.00000
     30     -51.5967      1.00000
     31     -51.5833      1.00000
     32     -51.5827      1.00000
     33     -51.5827      1.00000
     34     -51.5548      1.00000
     35     -51.5541      1.00000
     36     -51.5541      1.00000
     37     -51.5482      1.00000
     38     -51.5482      1.00000
     39     -51.5482      1.00000
     40     -51.5347      1.00000
     41     -51.5347      1.00000
     42     -51.5347      1.00000
     43     -51.5346      1.00000
     44     -51.5346      1.00000
     45     -51.5299      1.00000
     46     -51.4413      1.00000
     47     -51.4413      1.00000
     48     -51.4413      1.00000
     49      -8.7795      1.00000
     50      -7.9433      1.00000
     51      -7.9124      1.00000
     52      -7.9124      1.00000
     53      -7.8804      1.00000
     54      -7.8804      1.00000
     55      -7.8112      1.00000
     56      -7.1799      1.00000
     57      -6.9425      1.00000
     58      -6.9425      1.00000
     59      -6.8980      1.00000
     60      -6.8554      1.00000
     61      -6.8554      1.00000
     62      -6.7728      1.00000
     63      -6.7728      1.00000
     64      -6.7520      1.00000
     65      -6.7297      1.00000
     66      -6.7297      1.00000
     67      -6.5356      1.00000
     68      -6.5146      1.00000
     69      -6.5146      1.00000
     70      -6.4603      1.00000
     71      -6.3434      1.00000
     72      -6.3434      1.00000
     73      -6.2075      1.00000
     74      -6.2075      1.00000
     75      -6.1795      1.00000
     76      -6.1436      1.00000
     77      -5.9929      1.00000
     78      -5.9022      1.00000
     79      -5.9022      1.00000
     80      -5.7679      1.00000
     81      -1.5696      1.00000
     82      -0.7761      1.00000
     83      -0.4056      1.00000
     84      -0.2315      1.00000
     85      -0.2315      1.00000
     86       0.0318      1.00000
     87       0.0318      1.00000
     88       0.0954      1.00000
     89       0.1403      1.00000
     90       0.1403      1.00000
     91       0.4211      1.00000
     92       0.4211      1.00000
     93       0.4876      1.00000
     94       0.5865      1.00000
     95       0.5865      1.00000
     96       0.8629      1.00000
     97       0.9571      1.00000
     98       0.9571      1.00000
     99       1.0244      1.00000
    100       1.0244      1.00000
    101       1.0487      1.00000
    102       1.1266      1.00000
    103       1.1731      1.00000
    104       1.1731      1.00000
    105       1.3861      1.00000
    106       1.6721      1.00000
    107       1.6721      1.00000
    108       1.8016      1.00000
    109       1.8052      1.00000
    110       1.8052      1.00000
    111       1.8603      1.00000
    112       1.9415      1.00000
    113       1.9415      1.00000
    114       1.9455      1.00000
    115       1.9540      1.00000
    116       1.9540      1.00000
    117       1.9667      1.00000
    118       1.9839      1.00000
    119       1.9839      1.00000
    120       2.0285      1.00000
    121       2.0521      1.00000
    122       2.0521      1.00000
    123       2.0725      1.00000
    124       2.1247      1.00000
    125       2.1247      1.00000
    126       2.1559      1.00000
    127       2.2397      1.00000
    128       2.2819      1.00000
    129       2.2819      1.00000
    130       2.3550      1.00000
    131       2.3550      1.00000
    132       2.4846      1.00000
    133       2.4846      1.00000
    134       2.5199      1.00000
    135       2.5199      1.00000
    136       2.8075      1.00000
    137       2.8696      1.00000
    138       2.8886      1.00000
    139       2.8886      1.00000
    140       2.9299      1.00000
    141       2.9787      1.00000
    142       2.9787      1.00000
    143       2.9828      1.00000
    144       3.0269      1.00000
    145       3.0269      1.00000
    146       3.0305      1.00000
    147       3.0495      1.00000
    148       3.0495      1.00000
    149       3.0954      1.00000
    150       3.0954      1.00000
    151       3.2210      1.00000
    152       3.2408      1.00000
    153       3.2408      1.00000
    154       3.2755      1.00000
    155       3.4153      1.00000
    156       3.4153      1.00000
    157       3.5579      1.00000
    158       3.6298      1.00000
    159       3.8739      1.00000
    160       3.9627      1.00000
    161       3.9627      1.00000
    162       4.0715      1.00000
    163       4.0715      1.00000
    164       4.1771      1.00000
    165       4.1950      1.00000
    166       4.1950      1.00000
    167       4.2433      1.00000
    168       4.4551      1.00000
    169       4.5095      1.00000
    170       4.5095      1.00000
    171       4.6653      1.00000
    172       4.7273      1.00000
    173       4.7273      1.00000
    174       4.7912      1.00000
    175       4.7912      1.00000
    176       4.9070      1.00000
    177       5.1173      1.00000
    178       5.1173      1.00000
    179       5.1626      1.00000
    180       5.1626      1.00000
    181       5.2357      1.00000
    182       5.2848      1.00000
    183       5.2990      1.00000
    184       5.2990      1.00000
    185       5.3426      1.00000
    186       5.5574      1.00000
    187       5.5913      1.00000
    188       5.5913      1.00000
    189       5.6233      1.00000
    190       5.6276      1.00000
    191       5.6299      1.00000
    192       5.6299      1.00000
    193       5.6338      1.00000
    194       5.6382      1.00000
    195       5.6382      1.00000
    196       5.6545      1.00000
    197       5.6545      1.00000
    198       5.6777      1.00000
    199       5.6781      1.00000
    200       5.6781      1.00000
    201       5.6938      1.00000
    202       5.7029      1.00000
    203       5.7029      1.00000
    204       5.7448      1.00000
    205       5.7448      1.00000
    206       5.7623      1.00000
    207       5.7647      1.00000
    208       5.8199      1.00000
    209       5.8199      1.00000
    210       5.8969      1.00000
    211       5.8969      1.00000
    212       5.9819      1.00000
    213       5.9819      1.00000
    214       5.9885      1.00000
    215       6.0928      1.00000
    216       6.1166      1.00000
    217       6.1171      1.00000
    218       6.1171      1.00000
    219       6.2414      1.00000
    220       6.2414      1.00000
    221       6.2816      1.00000
    222       6.3465      1.00000
    223       6.3599      1.00000
    224       6.3599      1.00000
    225       6.4407      1.14709
    226       6.5475      1.21309
    227       6.6156      1.18482
    228       6.6156      1.15266
    229       6.6369      0.84697
    230       6.6369      0.76791
    231       6.7386      0.47193
    232       6.7825      0.31130
    233       6.7825      0.24906
    234       6.9481      0.00887
    235       6.9481      0.00780
    236       6.9578      0.00344
    237       7.9840      0.00000
    238       7.9840      0.00000
    239       7.9890      0.00000
    240       8.0122      0.00000
    241       8.0122      0.00000
    242       8.0811      0.00000
    243       8.0919      0.00000
    244       8.0919      0.00000
    245       8.1018      0.00000
    246       8.1373      0.00000
    247       8.1875      0.00000
    248       8.1875      0.00000
    249       8.2115      0.00000
    250       8.2115      0.00000
    251       8.2151      0.00000
    252       8.3856      0.00000
    253       8.3856      0.00000
    254       8.4507      0.00000
    255       8.4584      0.00000
    256       8.4584      0.00000
    257       8.6151      0.00000
    258       9.0566      0.00000
    259       9.2693      0.00000
    260       9.2693      0.00000
    261       9.8072      0.00000
    262      10.8143      0.00000
    263      10.8143      0.00000
    264      10.8455      0.00000
    265      11.0256      0.00000
    266      11.0256      0.00000
    267      11.1160      0.00000
    268      11.2143      0.00000
    269      11.2143      0.00000
    270      11.4063      0.00000
    271      11.5043      0.00000
    272      11.5043      0.00000
    273      11.6582      0.00000
    274      11.6582      0.00000
    275      11.7480      0.00000
    276      11.8429      0.00000
    277      11.9972      0.00000
    278      12.1960      0.00000
    279      12.1960      0.00000
    280      12.2839      0.00000
    281      12.2839      0.00000
    282      12.3974      0.00000
    283      12.5724      0.00000
    284      12.6111      0.00000
    285      12.6111      0.00000
    286      12.6975      0.00000
    287      12.7590      0.00000
    288      12.7590      0.00000
    289      12.9271      0.00000
    290      12.9815      0.00000
    291      12.9815      0.00000
    292      12.9894      0.00000
    293      12.9894      0.00000
    294      13.0435      0.00000
    295      13.0471      0.00000
    296      13.0793      0.00000
    297      13.0793      0.00000
    298      13.1842      0.00000
    299      13.1842      0.00000
    300      13.3207      0.00000
    301      13.3207      0.00000
    302      13.3613      0.00000
    303      13.6247      0.00000
    304      13.6247      0.00000
    305      13.6903      0.00000
    306      13.7372      0.00000
    307      13.8760      0.00000
    308      13.8760      0.00000
    309      14.2706      0.00000
    310      14.2706      0.00000
    311      14.4736      0.00000
    312      14.4736      0.00000
    313      14.7214      0.00000
    314      14.7214      0.00000
    315      14.7751      0.00000
    316      14.8433      0.00000
    317      14.8788      0.00000
    318      14.9630      0.00000
    319      14.9630      0.00000
    320      14.9831      0.00000
    321      15.0855      0.00000
    322      15.1519      0.00000
    323      15.1519      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6859      1.00000
      2     -51.6854      1.00000
      3     -51.6854      1.00000
      4     -51.6843      1.00000
      5     -51.6843      1.00000
      6     -51.6839      1.00000
      7     -51.6392      1.00000
      8     -51.6390      1.00000
      9     -51.6389      1.00000
     10     -51.6366      1.00000
     11     -51.6366      1.00000
     12     -51.6364      1.00000
     13     -51.6213      1.00000
     14     -51.6183      1.00000
     15     -51.6176      1.00000
     16     -51.6176      1.00000
     17     -51.6165      1.00000
     18     -51.6162      1.00000
     19     -51.6158      1.00000
     20     -51.6156      1.00000
     21     -51.6149      1.00000
     22     -51.6148      1.00000
     23     -51.6140      1.00000
     24     -51.6138      1.00000
     25     -51.6131      1.00000
     26     -51.6129      1.00000
     27     -51.6127      1.00000
     28     -51.5981      1.00000
     29     -51.5981      1.00000
     30     -51.5967      1.00000
     31     -51.5833      1.00000
     32     -51.5827      1.00000
     33     -51.5827      1.00000
     34     -51.5548      1.00000
     35     -51.5541      1.00000
     36     -51.5541      1.00000
     37     -51.5482      1.00000
     38     -51.5482      1.00000
     39     -51.5482      1.00000
     40     -51.5347      1.00000
     41     -51.5347      1.00000
     42     -51.5347      1.00000
     43     -51.5346      1.00000
     44     -51.5346      1.00000
     45     -51.5299      1.00000
     46     -51.4413      1.00000
     47     -51.4413      1.00000
     48     -51.4413      1.00000
     49      -8.5497      1.00000
     50      -8.5127      1.00000
     51      -7.8912      1.00000
     52      -7.8811      1.00000
     53      -7.8444      1.00000
     54      -7.8287      1.00000
     55      -7.3524      1.00000
     56      -7.2909      1.00000
     57      -7.1664      1.00000
     58      -7.0905      1.00000
     59      -7.0845      1.00000
     60      -6.9435      1.00000
     61      -6.7342      1.00000
     62      -6.7195      1.00000
     63      -6.6928      1.00000
     64      -6.6362      1.00000
     65      -6.6265      1.00000
     66      -6.6100      1.00000
     67      -6.5737      1.00000
     68      -6.4600      1.00000
     69      -6.4424      1.00000
     70      -6.3726      1.00000
     71      -6.3492      1.00000
     72      -6.3443      1.00000
     73      -6.3056      1.00000
     74      -6.2980      1.00000
     75      -6.2647      1.00000
     76      -6.0524      1.00000
     77      -5.9827      1.00000
     78      -5.9251      1.00000
     79      -5.9216      1.00000
     80      -5.8203      1.00000
     81      -1.0467      1.00000
     82      -0.9821      1.00000
     83      -0.5564      1.00000
     84      -0.3836      1.00000
     85      -0.0803      1.00000
     86       0.0161      1.00000
     87       0.0982      1.00000
     88       0.1771      1.00000
     89       0.2194      1.00000
     90       0.2204      1.00000
     91       0.2603      1.00000
     92       0.2915      1.00000
     93       0.3376      1.00000
     94       0.3409      1.00000
     95       0.4999      1.00000
     96       0.5925      1.00000
     97       0.6949      1.00000
     98       0.9743      1.00000
     99       1.0973      1.00000
    100       1.1471      1.00000
    101       1.1568      1.00000
    102       1.1900      1.00000
    103       1.3092      1.00000
    104       1.3662      1.00000
    105       1.3889      1.00000
    106       1.4296      1.00000
    107       1.4856      1.00000
    108       1.5062      1.00000
    109       1.5246      1.00000
    110       1.5626      1.00000
    111       1.7437      1.00000
    112       1.7952      1.00000
    113       1.8043      1.00000
    114       1.8132      1.00000
    115       1.8209      1.00000
    116       1.8545      1.00000
    117       1.8726      1.00000
    118       1.8933      1.00000
    119       1.9032      1.00000
    120       2.1227      1.00000
    121       2.2725      1.00000
    122       2.3164      1.00000
    123       2.3341      1.00000
    124       2.3349      1.00000
    125       2.3597      1.00000
    126       2.4510      1.00000
    127       2.4667      1.00000
    128       2.5117      1.00000
    129       2.5353      1.00000
    130       2.5801      1.00000
    131       2.5979      1.00000
    132       2.5989      1.00000
    133       2.6031      1.00000
    134       2.6500      1.00000
    135       2.6607      1.00000
    136       2.6627      1.00000
    137       2.7213      1.00000
    138       2.7826      1.00000
    139       2.8274      1.00000
    140       2.8613      1.00000
    141       2.9336      1.00000
    142       2.9555      1.00000
    143       2.9760      1.00000
    144       3.0322      1.00000
    145       3.0376      1.00000
    146       3.1014      1.00000
    147       3.1134      1.00000
    148       3.1242      1.00000
    149       3.1974      1.00000
    150       3.2379      1.00000
    151       3.2393      1.00000
    152       3.3364      1.00000
    153       3.3723      1.00000
    154       3.4062      1.00000
    155       3.4651      1.00000
    156       3.4837      1.00000
    157       3.5475      1.00000
    158       3.7106      1.00000
    159       3.8695      1.00000
    160       3.8956      1.00000
    161       4.0008      1.00000
    162       4.0036      1.00000
    163       4.0485      1.00000
    164       4.0787      1.00000
    165       4.0879      1.00000
    166       4.1302      1.00000
    167       4.1515      1.00000
    168       4.1629      1.00000
    169       4.2910      1.00000
    170       4.2910      1.00000
    171       4.3305      1.00000
    172       4.3730      1.00000
    173       4.7718      1.00000
    174       4.7757      1.00000
    175       4.8997      1.00000
    176       4.9271      1.00000
    177       5.1067      1.00000
    178       5.1658      1.00000
    179       5.2866      1.00000
    180       5.3229      1.00000
    181       5.3245      1.00000
    182       5.3637      1.00000
    183       5.3815      1.00000
    184       5.3997      1.00000
    185       5.4440      1.00000
    186       5.4457      1.00000
    187       5.5042      1.00000
    188       5.5043      1.00000
    189       5.5152      1.00000
    190       5.5358      1.00000
    191       5.5695      1.00000
    192       5.5876      1.00000
    193       5.6012      1.00000
    194       5.6176      1.00000
    195       5.6214      1.00000
    196       5.6375      1.00000
    197       5.6463      1.00000
    198       5.6531      1.00000
    199       5.6622      1.00000
    200       5.6723      1.00000
    201       5.6799      1.00000
    202       5.6896      1.00000
    203       5.7034      1.00000
    204       5.7182      1.00000
    205       5.7354      1.00000
    206       5.7613      1.00000
    207       5.7709      1.00000
    208       5.7779      1.00000
    209       5.8043      1.00000
    210       5.8177      1.00000
    211       5.8360      1.00000
    212       5.9226      1.00000
    213       5.9428      1.00000
    214       5.9800      1.00000
    215       5.9959      1.00000
    216       6.0689      1.00000
    217       6.1302      1.00000
    218       6.1600      1.00000
    219       6.1849      1.00000
    220       6.1953      1.00000
    221       6.2232      1.00000
    222       6.3137      1.00000
    223       6.3218      1.00000
    224       6.3505      1.00000
    225       6.6721      1.10645
    226       6.7960      0.90708
    227       6.8138      0.84639
    228       6.9370      0.40517
    229       7.1190      0.06287
    230       7.1644      0.03795
    231       7.1835      0.01580
    232       7.2283      0.00259
    233       7.3008     -0.00409
    234       7.3279     -0.00054
    235       7.3671     -0.00062
    236       7.4089     -0.00031
    237       7.4674      0.00000
    238       7.5022      0.00000
    239       7.5503      0.00000
    240       7.5605      0.00000
    241       7.6365      0.00000
    242       7.6388      0.00000
    243       7.6540      0.00000
    244       7.7164      0.00000
    245       7.9290      0.00000
    246       7.9325      0.00000
    247       7.9410      0.00000
    248       8.0221      0.00000
    249       8.0763      0.00000
    250       8.1492      0.00000
    251       8.1678      0.00000
    252       8.1816      0.00000
    253       8.2347      0.00000
    254       8.2715      0.00000
    255       8.3073      0.00000
    256       8.3861      0.00000
    257       9.3546      0.00000
    258       9.6078      0.00000
    259      10.0259      0.00000
    260      10.0837      0.00000
    261      10.1602      0.00000
    262      10.3269      0.00000
    263      10.4149      0.00000
    264      10.4713      0.00000
    265      10.5409      0.00000
    266      10.7109      0.00000
    267      11.1032      0.00000
    268      11.1698      0.00000
    269      11.2229      0.00000
    270      11.4515      0.00000
    271      11.4899      0.00000
    272      11.6198      0.00000
    273      11.6455      0.00000
    274      11.6459      0.00000
    275      11.8043      0.00000
    276      11.8754      0.00000
    277      11.9401      0.00000
    278      12.1098      0.00000
    279      12.1262      0.00000
    280      12.2091      0.00000
    281      12.4456      0.00000
    282      12.5105      0.00000
    283      12.6600      0.00000
    284      12.7639      0.00000
    285      12.8018      0.00000
    286      12.8136      0.00000
    287      12.8324      0.00000
    288      12.8938      0.00000
    289      12.8947      0.00000
    290      12.9117      0.00000
    291      12.9364      0.00000
    292      13.0411      0.00000
    293      13.0832      0.00000
    294      13.0964      0.00000
    295      13.1244      0.00000
    296      13.2617      0.00000
    297      13.2695      0.00000
    298      13.2985      0.00000
    299      13.3559      0.00000
    300      13.4107      0.00000
    301      13.5148      0.00000
    302      13.5277      0.00000
    303      13.5799      0.00000
    304      13.6563      0.00000
    305      13.6671      0.00000
    306      13.8455      0.00000
    307      13.8664      0.00000
    308      13.9214      0.00000
    309      13.9539      0.00000
    310      13.9653      0.00000
    311      14.0104      0.00000
    312      14.1368      0.00000
    313      14.2005      0.00000
    314      14.2505      0.00000
    315      14.3082      0.00000
    316      14.3115      0.00000
    317      14.3977      0.00000
    318      14.4182      0.00000
    319      14.5832      0.00000
    320      14.6496      0.00000
    321      14.6873      0.00000
    322      14.7510      0.00000
    323      14.8693      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6858      1.00000
      2     -51.6854      1.00000
      3     -51.6854      1.00000
      4     -51.6843      1.00000
      5     -51.6843      1.00000
      6     -51.6839      1.00000
      7     -51.6392      1.00000
      8     -51.6390      1.00000
      9     -51.6390      1.00000
     10     -51.6366      1.00000
     11     -51.6366      1.00000
     12     -51.6364      1.00000
     13     -51.6213      1.00000
     14     -51.6183      1.00000
     15     -51.6176      1.00000
     16     -51.6176      1.00000
     17     -51.6165      1.00000
     18     -51.6162      1.00000
     19     -51.6158      1.00000
     20     -51.6156      1.00000
     21     -51.6149      1.00000
     22     -51.6148      1.00000
     23     -51.6140      1.00000
     24     -51.6138      1.00000
     25     -51.6131      1.00000
     26     -51.6129      1.00000
     27     -51.6127      1.00000
     28     -51.5981      1.00000
     29     -51.5981      1.00000
     30     -51.5967      1.00000
     31     -51.5833      1.00000
     32     -51.5827      1.00000
     33     -51.5827      1.00000
     34     -51.5548      1.00000
     35     -51.5541      1.00000
     36     -51.5541      1.00000
     37     -51.5482      1.00000
     38     -51.5482      1.00000
     39     -51.5482      1.00000
     40     -51.5347      1.00000
     41     -51.5347      1.00000
     42     -51.5347      1.00000
     43     -51.5346      1.00000
     44     -51.5346      1.00000
     45     -51.5299      1.00000
     46     -51.4413      1.00000
     47     -51.4413      1.00000
     48     -51.4413      1.00000
     49      -8.3585      1.00000
     50      -8.3258      1.00000
     51      -8.3093      1.00000
     52      -8.2780      1.00000
     53      -7.5706      1.00000
     54      -7.5388      1.00000
     55      -7.5101      1.00000
     56      -7.4505      1.00000
     57      -7.1062      1.00000
     58      -7.1039      1.00000
     59      -7.0553      1.00000
     60      -6.9167      1.00000
     61      -6.6506      1.00000
     62      -6.6445      1.00000
     63      -6.6163      1.00000
     64      -6.5983      1.00000
     65      -6.5806      1.00000
     66      -6.5633      1.00000
     67      -6.5277      1.00000
     68      -6.5207      1.00000
     69      -6.4666      1.00000
     70      -6.4191      1.00000
     71      -6.4176      1.00000
     72      -6.3659      1.00000
     73      -6.3647      1.00000
     74      -6.2888      1.00000
     75      -6.2662      1.00000
     76      -6.0209      1.00000
     77      -6.0017      1.00000
     78      -5.9903      1.00000
     79      -5.8823      1.00000
     80      -5.8526      1.00000
     81      -0.8128      1.00000
     82      -0.7271      1.00000
     83      -0.6701      1.00000
     84      -0.5100      1.00000
     85      -0.3357      1.00000
     86      -0.2911      1.00000
     87      -0.2137      1.00000
     88       0.1927      1.00000
     89       0.3154      1.00000
     90       0.3386      1.00000
     91       0.3654      1.00000
     92       0.4952      1.00000
     93       0.6348      1.00000
     94       0.6682      1.00000
     95       0.6904      1.00000
     96       0.7235      1.00000
     97       0.8052      1.00000
     98       0.9060      1.00000
     99       0.9315      1.00000
    100       0.9596      1.00000
    101       1.1151      1.00000
    102       1.1253      1.00000
    103       1.1472      1.00000
    104       1.1712      1.00000
    105       1.2115      1.00000
    106       1.2357      1.00000
    107       1.2358      1.00000
    108       1.2530      1.00000
    109       1.3150      1.00000
    110       1.3853      1.00000
    111       1.4790      1.00000
    112       1.5938      1.00000
    113       1.8643      1.00000
    114       1.9332      1.00000
    115       1.9671      1.00000
    116       1.9913      1.00000
    117       2.0113      1.00000
    118       2.0400      1.00000
    119       2.1009      1.00000
    120       2.1604      1.00000
    121       2.2796      1.00000
    122       2.3047      1.00000
    123       2.3250      1.00000
    124       2.4581      1.00000
    125       2.5077      1.00000
    126       2.5110      1.00000
    127       2.5624      1.00000
    128       2.5888      1.00000
    129       2.6392      1.00000
    130       2.6560      1.00000
    131       2.6752      1.00000
    132       2.7128      1.00000
    133       2.7214      1.00000
    134       2.7227      1.00000
    135       2.7360      1.00000
    136       2.7386      1.00000
    137       2.7763      1.00000
    138       2.7862      1.00000
    139       2.7938      1.00000
    140       2.8045      1.00000
    141       2.8380      1.00000
    142       2.8480      1.00000
    143       2.8931      1.00000
    144       2.8993      1.00000
    145       2.9294      1.00000
    146       3.0267      1.00000
    147       3.0467      1.00000
    148       3.0833      1.00000
    149       3.0845      1.00000
    150       3.1552      1.00000
    151       3.2127      1.00000
    152       3.2847      1.00000
    153       3.3355      1.00000
    154       3.3789      1.00000
    155       3.4304      1.00000
    156       3.6548      1.00000
    157       3.7374      1.00000
    158       3.8431      1.00000
    159       3.8628      1.00000
    160       3.9325      1.00000
    161       3.9704      1.00000
    162       4.0126      1.00000
    163       4.0724      1.00000
    164       4.0900      1.00000
    165       4.1268      1.00000
    166       4.1729      1.00000
    167       4.1912      1.00000
    168       4.2080      1.00000
    169       4.2811      1.00000
    170       4.3231      1.00000
    171       4.3974      1.00000
    172       4.4051      1.00000
    173       4.8332      1.00000
    174       4.8994      1.00000
    175       4.9364      1.00000
    176       4.9373      1.00000
    177       5.2027      1.00000
    178       5.2210      1.00000
    179       5.2355      1.00000
    180       5.2477      1.00000
    181       5.2824      1.00000
    182       5.3245      1.00000
    183       5.4019      1.00000
    184       5.4078      1.00000
    185       5.4324      1.00000
    186       5.4399      1.00000
    187       5.4641      1.00000
    188       5.4784      1.00000
    189       5.5519      1.00000
    190       5.5564      1.00000
    191       5.5838      1.00000
    192       5.5999      1.00000
    193       5.6019      1.00000
    194       5.6163      1.00000
    195       5.6436      1.00000
    196       5.6453      1.00000
    197       5.6482      1.00000
    198       5.6579      1.00000
    199       5.6605      1.00000
    200       5.6736      1.00000
    201       5.6791      1.00000
    202       5.6834      1.00000
    203       5.6939      1.00000
    204       5.7077      1.00000
    205       5.7122      1.00000
    206       5.7293      1.00000
    207       5.7314      1.00000
    208       5.7439      1.00000
    209       5.8043      1.00000
    210       5.8559      1.00000
    211       5.8954      1.00000
    212       5.9086      1.00000
    213       5.9162      1.00000
    214       5.9326      1.00000
    215       5.9498      1.00000
    216       5.9793      1.00000
    217       5.9891      1.00000
    218       5.9938      1.00000
    219       6.0226      1.00000
    220       6.0295      1.00000
    221       6.2140      1.00000
    222       6.2269      1.00000
    223       6.2929      1.00000
    224       6.3504      1.00000
    225       7.0787      0.50381
    226       7.1790      0.13335
    227       7.2069      0.05929
    228       7.2828     -0.06579
    229       7.2885     -0.01923
    230       7.2901     -0.01254
    231       7.3627     -0.02506
    232       7.3752     -0.01753
    233       7.4074     -0.01293
    234       7.4488     -0.00111
    235       7.4557     -0.00087
    236       7.4994     -0.00041
    237       7.5490      0.00000
    238       7.6007      0.00000
    239       7.6116      0.00000
    240       7.6338      0.00000
    241       7.6595      0.00000
    242       7.6711      0.00000
    243       7.7014      0.00000
    244       7.7017      0.00000
    245       7.7144      0.00000
    246       7.7321      0.00000
    247       7.7526      0.00000
    248       7.7945      0.00000
    249       7.8247      0.00000
    250       7.8290      0.00000
    251       7.8653      0.00000
    252       7.9631      0.00000
    253       8.0787      0.00000
    254       8.1570      0.00000
    255       8.2106      0.00000
    256       8.2564      0.00000
    257       9.5049      0.00000
    258      10.0185      0.00000
    259      10.0598      0.00000
    260      10.0980      0.00000
    261      10.3355      0.00000
    262      10.3745      0.00000
    263      10.4775      0.00000
    264      10.5537      0.00000
    265      10.6313      0.00000
    266      10.6841      0.00000
    267      10.7308      0.00000
    268      10.8501      0.00000
    269      10.9396      0.00000
    270      10.9931      0.00000
    271      11.0968      0.00000
    272      11.1187      0.00000
    273      11.3444      0.00000
    274      11.4710      0.00000
    275      11.6184      0.00000
    276      11.7600      0.00000
    277      11.9659      0.00000
    278      12.0203      0.00000
    279      12.0732      0.00000
    280      12.1852      0.00000
    281      12.2856      0.00000
    282      12.3724      0.00000
    283      12.5447      0.00000
    284      12.5912      0.00000
    285      12.7176      0.00000
    286      12.7908      0.00000
    287      12.8242      0.00000
    288      12.8527      0.00000
    289      12.8751      0.00000
    290      12.9807      0.00000
    291      12.9931      0.00000
    292      13.1148      0.00000
    293      13.1394      0.00000
    294      13.1828      0.00000
    295      13.2499      0.00000
    296      13.3117      0.00000
    297      13.3269      0.00000
    298      13.3802      0.00000
    299      13.3929      0.00000
    300      13.4410      0.00000
    301      13.4432      0.00000
    302      13.5318      0.00000
    303      13.5616      0.00000
    304      13.6176      0.00000
    305      13.6860      0.00000
    306      13.7083      0.00000
    307      13.7563      0.00000
    308      13.7957      0.00000
    309      13.8402      0.00000
    310      13.8611      0.00000
    311      14.0303      0.00000
    312      14.0541      0.00000
    313      14.2499      0.00000
    314      14.3270      0.00000
    315      14.3877      0.00000
    316      14.5655      0.00000
    317      14.5675      0.00000
    318      14.6233      0.00000
    319      14.7498      0.00000
    320      14.8797      0.00000
    321      14.9862      0.00000
    322      15.0612      0.00000
    323      15.0761      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6858      1.00000
      2     -51.6854      1.00000
      3     -51.6854      1.00000
      4     -51.6843      1.00000
      5     -51.6843      1.00000
      6     -51.6839      1.00000
      7     -51.6392      1.00000
      8     -51.6390      1.00000
      9     -51.6390      1.00000
     10     -51.6366      1.00000
     11     -51.6366      1.00000
     12     -51.6364      1.00000
     13     -51.6213      1.00000
     14     -51.6184      1.00000
     15     -51.6176      1.00000
     16     -51.6176      1.00000
     17     -51.6164      1.00000
     18     -51.6164      1.00000
     19     -51.6153      1.00000
     20     -51.6150      1.00000
     21     -51.6150      1.00000
     22     -51.6147      1.00000
     23     -51.6147      1.00000
     24     -51.6145      1.00000
     25     -51.6130      1.00000
     26     -51.6127      1.00000
     27     -51.6127      1.00000
     28     -51.5981      1.00000
     29     -51.5981      1.00000
     30     -51.5967      1.00000
     31     -51.5833      1.00000
     32     -51.5827      1.00000
     33     -51.5827      1.00000
     34     -51.5548      1.00000
     35     -51.5541      1.00000
     36     -51.5541      1.00000
     37     -51.5482      1.00000
     38     -51.5482      1.00000
     39     -51.5482      1.00000
     40     -51.5347      1.00000
     41     -51.5347      1.00000
     42     -51.5347      1.00000
     43     -51.5346      1.00000
     44     -51.5346      1.00000
     45     -51.5299      1.00000
     46     -51.4413      1.00000
     47     -51.4413      1.00000
     48     -51.4413      1.00000
     49      -8.2765      1.00000
     50      -8.2524      1.00000
     51      -8.2524      1.00000
     52      -8.2473      1.00000
     53      -7.7841      1.00000
     54      -7.7841      1.00000
     55      -7.7684      1.00000
     56      -7.5675      1.00000
     57      -6.8372      1.00000
     58      -6.8372      1.00000
     59      -6.8019      1.00000
     60      -6.7687      1.00000
     61      -6.6126      1.00000
     62      -6.6126      1.00000
     63      -6.5683      1.00000
     64      -6.5683      1.00000
     65      -6.5664      1.00000
     66      -6.5576      1.00000
     67      -6.5576      1.00000
     68      -6.5206      1.00000
     69      -6.4863      1.00000
     70      -6.4863      1.00000
     71      -6.4309      1.00000
     72      -6.4309      1.00000
     73      -6.3820      1.00000
     74      -6.3820      1.00000
     75      -6.3637      1.00000
     76      -6.0560      1.00000
     77      -6.0083      1.00000
     78      -6.0083      1.00000
     79      -5.9180      1.00000
     80      -5.8696      1.00000
     81      -0.7580      1.00000
     82      -0.6358      1.00000
     83      -0.6358      1.00000
     84      -0.4823      1.00000
     85      -0.3929      1.00000
     86      -0.3929      1.00000
     87      -0.1863      1.00000
     88       0.3354      1.00000
     89       0.3379      1.00000
     90       0.3379      1.00000
     91       0.4576      1.00000
     92       0.4965      1.00000
     93       0.4965      1.00000
     94       0.5462      1.00000
     95       0.5526      1.00000
     96       0.5526      1.00000
     97       0.8221      1.00000
     98       0.9528      1.00000
     99       0.9528      1.00000
    100       0.9889      1.00000
    101       1.0242      1.00000
    102       1.0242      1.00000
    103       1.0917      1.00000
    104       1.0917      1.00000
    105       1.1347      1.00000
    106       1.1347      1.00000
    107       1.3817      1.00000
    108       1.4789      1.00000
    109       1.6838      1.00000
    110       1.6838      1.00000
    111       1.8089      1.00000
    112       1.8406      1.00000
    113       1.8686      1.00000
    114       1.8686      1.00000
    115       1.8987      1.00000
    116       1.9368      1.00000
    117       1.9368      1.00000
    118       1.9814      1.00000
    119       1.9814      1.00000
    120       2.0191      1.00000
    121       2.3063      1.00000
    122       2.3589      1.00000
    123       2.3589      1.00000
    124       2.4149      1.00000
    125       2.4320      1.00000
    126       2.4320      1.00000
    127       2.5281      1.00000
    128       2.5281      1.00000
    129       2.5394      1.00000
    130       2.5424      1.00000
    131       2.5534      1.00000
    132       2.5534      1.00000
    133       2.5877      1.00000
    134       2.5877      1.00000
    135       2.6312      1.00000
    136       2.6312      1.00000
    137       2.6335      1.00000
    138       2.7597      1.00000
    139       2.7800      1.00000
    140       2.7800      1.00000
    141       2.7862      1.00000
    142       2.8546      1.00000
    143       2.8666      1.00000
    144       2.8666      1.00000
    145       2.9290      1.00000
    146       2.9290      1.00000
    147       3.0459      1.00000
    148       3.0459      1.00000
    149       3.0571      1.00000
    150       3.0749      1.00000
    151       3.0749      1.00000
    152       3.1194      1.00000
    153       3.4074      1.00000
    154       3.4074      1.00000
    155       3.4550      1.00000
    156       3.6415      1.00000
    157       3.7307      1.00000
    158       3.7307      1.00000
    159       3.7608      1.00000
    160       3.8226      1.00000
    161       3.8226      1.00000
    162       4.0580      1.00000
    163       4.0580      1.00000
    164       4.2713      1.00000
    165       4.4669      1.00000
    166       4.5536      1.00000
    167       4.5697      1.00000
    168       4.5697      1.00000
    169       4.8450      1.00000
    170       4.8643      1.00000
    171       4.8643      1.00000
    172       4.9614      1.00000
    173       4.9614      1.00000
    174       4.9740      1.00000
    175       4.9782      1.00000
    176       4.9782      1.00000
    177       5.1652      1.00000
    178       5.1718      1.00000
    179       5.1718      1.00000
    180       5.2083      1.00000
    181       5.2083      1.00000
    182       5.2210      1.00000
    183       5.2210      1.00000
    184       5.2298      1.00000
    185       5.3314      1.00000
    186       5.3314      1.00000
    187       5.3792      1.00000
    188       5.4668      1.00000
    189       5.5241      1.00000
    190       5.5241      1.00000
    191       5.5340      1.00000
    192       5.5369      1.00000
    193       5.5732      1.00000
    194       5.5732      1.00000
    195       5.6244      1.00000
    196       5.6244      1.00000
    197       5.6291      1.00000
    198       5.6291      1.00000
    199       5.6330      1.00000
    200       5.6563      1.00000
    201       5.6690      1.00000
    202       5.6702      1.00000
    203       5.6702      1.00000
    204       5.6723      1.00000
    205       5.7606      1.00000
    206       5.7606      1.00000
    207       5.7865      1.00000
    208       5.7865      1.00000
    209       5.7868      1.00000
    210       5.8799      1.00000
    211       5.8964      1.00000
    212       5.9107      1.00000
    213       5.9107      1.00000
    214       5.9390      1.00000
    215       5.9390      1.00000
    216       5.9808      1.00000
    217       5.9863      1.00000
    218       5.9863      1.00000
    219       6.0114      1.00000
    220       6.0114      1.00000
    221       6.0319      1.00000
    222       6.0319      1.00000
    223       6.0553      1.00000
    224       6.1019      1.00000
    225       7.1312      0.29608
    226       7.1380      0.15845
    227       7.1380      0.12509
    228       7.3294     -0.06325
    229       7.3302     -0.03031
    230       7.3302     -0.02406
    231       7.3482     -0.02304
    232       7.4003     -0.02241
    233       7.4003     -0.01506
    234       7.4821     -0.00147
    235       7.4821     -0.00123
    236       7.5272     -0.00059
    237       7.5272      0.00000
    238       7.5507      0.00000
    239       7.6057      0.00000
    240       7.6057      0.00000
    241       7.6343      0.00000
    242       7.7083      0.00000
    243       7.7083      0.00000
    244       7.7619      0.00000
    245       7.8699      0.00000
    246       7.8826      0.00000
    247       7.8826      0.00000
    248       7.9469      0.00000
    249       8.1362      0.00000
    250       8.1362      0.00000
    251       8.1454      0.00000
    252       8.2079      0.00000
    253       8.2079      0.00000
    254       8.3128      0.00000
    255       8.3335      0.00000
    256       8.3335      0.00000
    257       8.9258      0.00000
    258       9.6163      0.00000
    259       9.6163      0.00000
    260       9.8185      0.00000
    261       9.9406      0.00000
    262      10.2324      0.00000
    263      10.2324      0.00000
    264      10.2826      0.00000
    265      10.3254      0.00000
    266      10.3254      0.00000
    267      10.3494      0.00000
    268      10.7846      0.00000
    269      10.7846      0.00000
    270      10.9490      0.00000
    271      10.9490      0.00000
    272      11.1147      0.00000
    273      11.3572      0.00000
    274      11.3572      0.00000
    275      11.5997      0.00000
    276      11.7118      0.00000
    277      11.7118      0.00000
    278      11.7447      0.00000
    279      11.7587      0.00000
    280      12.0315      0.00000
    281      12.0508      0.00000
    282      12.0508      0.00000
    283      12.0713      0.00000
    284      12.0713      0.00000
    285      12.2609      0.00000
    286      12.4426      0.00000
    287      12.5741      0.00000
    288      12.5741      0.00000
    289      12.6983      0.00000
    290      12.8366      0.00000
    291      12.8366      0.00000
    292      13.2636      0.00000
    293      13.2636      0.00000
    294      13.4297      0.00000
    295      13.4894      0.00000
    296      13.5349      0.00000
    297      13.5349      0.00000
    298      13.5603      0.00000
    299      13.6545      0.00000
    300      13.6654      0.00000
    301      13.6654      0.00000
    302      13.7904      0.00000
    303      13.7904      0.00000
    304      13.8458      0.00000
    305      13.8458      0.00000
    306      14.0948      0.00000
    307      14.4023      0.00000
    308      14.4023      0.00000
    309      14.5365      0.00000
    310      14.5594      0.00000
    311      14.5594      0.00000
    312      14.6350      0.00000
    313      14.7042      0.00000
    314      14.7042      0.00000
    315      14.7925      0.00000
    316      14.8509      0.00000
    317      14.8509      0.00000
    318      14.8901      0.00000
    319      15.0595      0.00000
    320      15.0595      0.00000
    321      15.0912      0.00000
    322      15.1176      0.00000
    323      15.2128      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  24.709   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  24.709   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
  3.680  -1.024  -0.000  -0.000  -0.006   0.000   0.000   0.001
 -1.024   0.340   0.000   0.000   0.003  -0.000  -0.000  -0.000
 -0.000   0.000   1.213   0.002  -0.007  -0.086  -0.000   0.000
 -0.000   0.000   0.002   1.213  -0.007  -0.000  -0.086   0.000
 -0.006   0.003  -0.007  -0.007   1.228   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
  0.001  -0.000   0.000   0.000  -0.087  -0.000  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.002  -0.001  -0.001  -0.001   0.000   0.000   0.000  -0.000
 -0.001   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.001  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000
 -0.001  -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        0.387   0.361   0.000   0.748
    2        0.387   0.361   0.000   0.748
    3        0.386   0.360   0.000   0.746
    4        0.387   0.361   0.000   0.748
    5        0.387   0.362   0.000   0.749
    6        0.386   0.361   0.000   0.748
    7        0.418   0.327   0.000   0.745
    8        0.420   6.527   7.380  14.328
    9        0.418   6.519   7.394  14.330
   10        0.418   6.520   7.392  14.330
   11        0.412   6.510   7.430  14.352
   12        0.412   6.498   7.488  14.398
   13        0.418   6.519   7.384  14.321
   14        0.420   6.526   7.450  14.396
   15        0.417   6.518   7.469  14.403
   16        0.418   6.520   7.401  14.339
   17        0.420   6.527   7.465  14.411
   18        0.421   6.527   7.362  14.310
   19        0.411   6.500   7.416  14.326
   20        0.421   6.526   7.395  14.343
   21        0.420   6.527   7.428  14.375
   22        0.417   6.519   7.461  14.397
   23        0.410   6.503   7.383  14.295
   24        1.332   2.392   0.000   3.724
   25        1.327   2.387   0.000   3.714
   26        1.354   2.305   0.000   3.659
   27        1.327   2.381   0.000   3.707
   28        1.333   2.391   0.000   3.724
   29        1.327   2.385   0.000   3.713
   30        1.331   2.400   0.000   3.730
   31        1.360   2.295   0.000   3.655
   32        1.328   2.388   0.000   3.716
   33        1.326   2.386   0.000   3.712
   34        1.328   2.386   0.000   3.714
   35        1.328   2.389   0.000   3.717
   36        1.329   2.377   0.000   3.706
   37        1.356   2.296   0.000   3.652
   38        1.330   2.388   0.000   3.718
   39        1.327   2.381   0.000   3.707
   40        1.329   2.380   0.000   3.709
   41        1.327   2.389   0.000   3.716
   42        1.328   2.386   0.000   3.714
   43        1.357   2.306   0.000   3.663
   44        1.329   2.387   0.000   3.716
   45        1.327   2.383   0.000   3.711
   46        1.329   2.388   0.000   3.717
   47        1.328   2.387   0.000   3.714
   48        1.329   2.389   0.000   3.718
   49        1.328   2.386   0.000   3.714
   50        1.329   2.381   0.000   3.711
   51        1.328   2.385   0.000   3.713
   52        1.354   2.298   0.000   3.652
   53        1.329   2.386   0.000   3.715
   54        1.327   2.388   0.000   3.715
   55        1.327   2.386   0.000   3.713
--------------------------------------------------
tot         52.060 182.707 118.698 353.465
 


 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   0.001
    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  -0.004  -0.004
    9       -0.000  -0.000   0.001   0.001
   10       -0.000   0.000  -0.000  -0.000
   11        0.000   0.000   0.054   0.054
   12        0.000   0.000   0.020   0.020
   13       -0.000   0.000   0.001   0.001
   14       -0.000  -0.000  -0.005  -0.005
   15       -0.000   0.000   0.003   0.003
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.005  -0.005
   18       -0.000   0.000  -0.004  -0.004
   19        0.000   0.000   0.017   0.018
   20       -0.000  -0.000  -0.004  -0.004
   21       -0.000  -0.000  -0.004  -0.004
   22       -0.000   0.000   0.003   0.003
   23        0.000   0.000   0.022   0.022
   24       -0.000   0.000   0.000   0.000
   25        0.001   0.000   0.000   0.001
   26       -0.000   0.000   0.000   0.000
   27        0.000  -0.001   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  -0.001   0.000  -0.001
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000  -0.000
   39        0.000  -0.000   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   0.001
   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          0.005   0.000   0.096   0.101
 
    CHARGE:  cpu time    0.6609: real time    0.6642
    FORLOC:  cpu time    0.0533: real time    0.0535
    FORNL :  cpu time    3.5244: real time    3.5432
    STRESS:  cpu time   10.6618: real time   10.7185
    FORCOR:  cpu time    0.3160: real time    0.3173
    FORHAR:  cpu time    0.0780: real time    0.0783
    MIXING:  cpu time    0.0121: real time    0.0122
    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   -9867.51839 -9867.51839 -9867.51839   140.89802  -140.89802   140.89802
  Hartree  7609.53538  7609.53538  7609.53538    82.59594   -82.59594    82.59594
  E(xc)   -2320.43092 -2320.43092 -2320.43092     0.02685    -0.02685     0.02685
  Local   -5123.14099 -5123.14099 -5123.14099  -219.85544   219.85544  -219.85544
  n-local  1923.00534  1927.07223  1931.76646     1.55707    -1.35462     1.44437
  augment  1768.54703  1768.54703  1768.54703    -0.24461     0.24461    -0.24461
  Kinetic  4720.10471  4740.89330  4748.66430    -4.77672     5.63750    -4.96610
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.73467     0.73467     0.73467    -0.25400     0.25400    -0.25400
  in kB       1.32929     1.32929     1.32929    -0.45958     0.45958    -0.45958
  external pressure =        1.33 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
 -----------------------------------------------------------------------------------------------
   -.171E+01 -.140E+01 -.140E+01   0.168E+01 0.138E+01 0.138E+01   0.494E-01 0.220E-01 0.220E-01   -.105E-02 -.576E-03 -.576E-03
   0.248E+01 0.202E+01 0.202E+01   -.272E+01 -.223E+01 -.223E+01   0.238E+00 0.248E+00 0.248E+00   0.877E-03 0.461E-03 0.461E-03
   0.140E+01 -.140E+01 0.171E+01   -.138E+01 0.138E+01 -.168E+01   -.220E-01 0.220E-01 -.494E-01   0.576E-03 -.576E-03 0.105E-02
   0.140E+01 0.171E+01 -.140E+01   -.138E+01 -.168E+01 0.138E+01   -.220E-01 -.494E-01 0.220E-01   0.576E-03 0.105E-02 -.576E-03
   -.202E+01 -.248E+01 0.202E+01   0.223E+01 0.272E+01 -.223E+01   -.248E+00 -.238E+00 0.248E+00   -.461E-03 -.877E-03 0.461E-03
   -.202E+01 0.202E+01 -.248E+01   0.223E+01 -.223E+01 0.272E+01   -.248E+00 0.248E+00 -.238E+00   -.461E-03 0.461E-03 -.877E-03
   -.793E+01 0.793E+01 0.793E+01   0.907E+01 -.907E+01 -.907E+01   -.144E+01 0.144E+01 0.144E+01   -.897E-04 0.897E-04 0.897E-04
   0.244E+02 0.232E+02 0.176E+02   -.245E+02 -.212E+02 -.180E+02   0.110E+00 -.209E+01 0.376E+00   -.809E-03 -.249E-02 0.161E-02
   -.390E+02 -.172E+02 0.390E+02   0.392E+02 0.146E+02 -.392E+02   -.173E+00 0.252E+01 0.173E+00   -.511E-02 0.465E-03 0.511E-02
   0.191E+02 -.191E+02 0.597E+01   -.190E+02 0.190E+02 -.338E+01   -.975E-01 0.975E-01 -.254E+01   0.583E-02 -.583E-02 -.139E-02
   -.686E+00 0.686E+00 0.686E+00   0.547E+00 -.547E+00 -.547E+00   0.139E+00 -.139E+00 -.139E+00   -.341E-04 0.341E-04 0.341E-04
   0.291E+02 -.291E+02 -.209E+02   -.291E+02 0.291E+02 0.182E+02   0.141E-01 -.141E-01 0.267E+01   -.575E-03 0.575E-03 -.226E-03
   -.390E+02 0.390E+02 -.172E+02   0.392E+02 -.392E+02 0.146E+02   -.173E+00 0.173E+00 0.252E+01   -.511E-02 0.511E-02 0.465E-03
   -.232E+02 -.244E+02 0.176E+02   0.212E+02 0.245E+02 -.180E+02   0.209E+01 -.110E+00 0.376E+00   0.249E-02 0.809E-03 0.161E-02
   0.172E+02 0.390E+02 0.390E+02   -.146E+02 -.392E+02 -.392E+02   -.252E+01 0.173E+00 0.173E+00   -.465E-03 0.511E-02 0.511E-02
   0.191E+02 0.597E+01 -.191E+02   -.190E+02 -.338E+01 0.190E+02   -.975E-01 -.254E+01 0.975E-01   0.583E-02 -.139E-02 -.583E-02
   -.232E+02 0.176E+02 -.244E+02   0.212E+02 -.180E+02 0.245E+02   0.209E+01 0.376E+00 -.110E+00   0.249E-02 0.161E-02 0.809E-03
   0.244E+02 0.176E+02 0.232E+02   -.245E+02 -.180E+02 -.212E+02   0.110E+00 0.376E+00 -.209E+01   -.809E-03 0.161E-02 -.249E-02
   0.291E+02 -.209E+02 -.291E+02   -.291E+02 0.182E+02 0.291E+02   0.141E-01 0.267E+01 -.141E-01   -.575E-03 -.226E-03 0.575E-03
   -.176E+02 -.244E+02 0.232E+02   0.180E+02 0.245E+02 -.212E+02   -.376E+00 -.110E+00 -.209E+01   -.161E-02 0.809E-03 -.249E-02
   -.176E+02 0.232E+02 -.244E+02   0.180E+02 -.212E+02 0.245E+02   -.376E+00 -.209E+01 -.110E+00   -.161E-02 -.249E-02 0.809E-03
   -.597E+01 -.191E+02 -.191E+02   0.338E+01 0.190E+02 0.190E+02   0.254E+01 0.975E-01 0.975E-01   0.139E-02 -.583E-02 -.583E-02
   0.209E+02 -.291E+02 -.291E+02   -.182E+02 0.291E+02 0.291E+02   -.267E+01 -.141E-01 -.141E-01   0.226E-03 0.575E-03 0.575E-03
   -.191E+03 -.172E+03 0.191E+03   0.192E+03 0.172E+03 -.192E+03   -.110E+01 0.206E-01 0.110E+01   -.897E-03 0.200E-02 0.897E-03
   0.191E+03 -.191E+03 0.198E+03   -.191E+03 0.191E+03 -.197E+03   0.927E-01 -.927E-01 -.290E+00   0.622E-03 -.622E-03 0.131E-02
   0.213E+03 -.213E+03 -.213E+03   -.216E+03 0.216E+03 0.216E+03   0.290E+01 -.290E+01 -.290E+01   0.224E-02 -.224E-02 -.224E-02
   -.198E+03 -.191E+03 -.191E+03   0.197E+03 0.191E+03 0.191E+03   0.290E+00 -.927E-01 -.927E-01   -.131E-02 -.622E-03 -.622E-03
   -.191E+03 0.191E+03 -.172E+03   0.192E+03 -.192E+03 0.172E+03   -.110E+01 0.110E+01 0.206E-01   -.897E-03 0.897E-03 0.200E-02
   0.191E+03 0.198E+03 -.191E+03   -.191E+03 -.197E+03 0.191E+03   0.927E-01 -.290E+00 -.927E-01   0.622E-03 0.131E-02 -.622E-03
   0.172E+03 0.191E+03 0.191E+03   -.172E+03 -.192E+03 -.192E+03   -.206E-01 0.110E+01 0.110E+01   -.200E-02 0.897E-03 0.897E-03
   -.221E+03 0.221E+03 0.221E+03   0.224E+03 -.224E+03 -.224E+03   -.339E+01 0.339E+01 0.339E+01   -.231E-02 0.231E-02 0.231E-02
   -.178E+03 -.175E+03 0.190E+03   0.178E+03 0.175E+03 -.190E+03   -.666E-01 0.348E-01 -.292E+00   -.172E-02 0.360E-02 0.394E-03
   -.187E+03 -.194E+03 -.191E+03   0.187E+03 0.194E+03 0.191E+03   -.705E-03 -.151E-01 0.182E+00   0.367E-02 -.661E-03 -.110E-02
   -.178E+03 0.190E+03 -.175E+03   0.178E+03 -.190E+03 0.175E+03   -.666E-01 -.292E+00 0.348E-01   -.172E-02 0.394E-03 0.360E-02
   -.189E+03 0.194E+03 0.189E+03   0.189E+03 -.193E+03 -.189E+03   -.159E+00 -.678E+00 0.159E+00   0.144E-02 0.204E-02 -.144E-02
   0.195E+03 0.194E+03 0.194E+03   -.194E+03 -.194E+03 -.194E+03   -.209E+00 0.551E-01 0.551E-01   0.167E-02 0.210E-03 0.210E-03
   0.219E+03 0.204E+03 -.219E+03   -.222E+03 -.207E+03 0.222E+03   0.323E+01 0.220E+01 -.323E+01   0.396E-03 -.212E-02 -.396E-03
   0.188E+03 -.180E+03 -.180E+03   -.187E+03 0.180E+03 0.180E+03   -.536E+00 -.458E-01 -.458E-01   0.241E-02 0.120E-02 0.120E-02
   0.191E+03 -.194E+03 0.187E+03   -.191E+03 0.194E+03 -.187E+03   -.182E+00 -.151E-01 0.705E-03   0.110E-02 -.661E-03 -.367E-02
   -.194E+03 -.195E+03 0.194E+03   0.194E+03 0.194E+03 -.194E+03   -.551E-01 0.209E+00 0.551E-01   -.210E-03 -.167E-02 0.210E-03
   -.189E+03 0.189E+03 0.194E+03   0.189E+03 -.189E+03 -.193E+03   -.159E+00 0.159E+00 -.678E+00   0.144E-02 -.144E-02 0.204E-02
   0.175E+03 0.178E+03 0.190E+03   -.175E+03 -.178E+03 -.190E+03   -.348E-01 0.666E-01 -.292E+00   -.360E-02 0.172E-02 0.394E-03
   0.219E+03 -.219E+03 0.204E+03   -.222E+03 0.222E+03 -.207E+03   0.323E+01 -.323E+01 0.220E+01   0.396E-03 -.396E-03 -.212E-02
   0.180E+03 -.188E+03 -.180E+03   -.180E+03 0.187E+03 0.180E+03   0.458E-01 0.536E+00 -.458E-01   -.120E-02 -.241E-02 0.120E-02
   0.191E+03 0.187E+03 -.194E+03   -.191E+03 -.187E+03 0.194E+03   -.182E+00 0.705E-03 -.151E-01   0.110E-02 -.367E-02 -.661E-03
   -.190E+03 0.178E+03 -.175E+03   0.190E+03 -.178E+03 0.175E+03   0.292E+00 0.666E-01 0.348E-01   -.394E-03 0.172E-02 0.360E-02
   -.187E+03 -.191E+03 -.194E+03   0.187E+03 0.191E+03 0.194E+03   -.705E-03 0.182E+00 -.151E-01   0.367E-02 -.110E-02 -.661E-03
   -.190E+03 -.175E+03 0.178E+03   0.190E+03 0.175E+03 -.178E+03   0.292E+00 0.348E-01 0.666E-01   -.394E-03 0.360E-02 0.172E-02
   0.180E+03 -.180E+03 -.188E+03   -.180E+03 0.180E+03 0.187E+03   0.458E-01 -.458E-01 0.536E+00   -.120E-02 0.120E-02 -.241E-02
   -.194E+03 0.194E+03 -.195E+03   0.194E+03 -.194E+03 0.194E+03   -.551E-01 0.551E-01 0.209E+00   -.210E-03 0.210E-03 -.167E-02
   0.175E+03 0.190E+03 0.178E+03   -.175E+03 -.190E+03 -.178E+03   -.348E-01 -.292E+00 0.666E-01   -.360E-02 0.394E-03 0.172E-02
   -.204E+03 -.219E+03 -.219E+03   0.207E+03 0.222E+03 0.222E+03   -.220E+01 -.323E+01 -.323E+01   0.212E-02 -.396E-03 -.396E-03
   -.194E+03 0.189E+03 0.189E+03   0.193E+03 -.189E+03 -.189E+03   0.678E+00 0.159E+00 0.159E+00   -.204E-02 -.144E-02 -.144E-02
   0.194E+03 0.187E+03 -.191E+03   -.194E+03 -.187E+03 0.191E+03   0.151E-01 0.705E-03 0.182E+00   0.661E-03 -.367E-02 -.110E-02
   0.194E+03 -.191E+03 0.187E+03   -.194E+03 0.191E+03 -.187E+03   0.151E-01 0.182E+00 0.705E-03   0.661E-03 -.110E-02 -.367E-02
 -----------------------------------------------------------------------------------------------
   -.601E+00 0.601E+00 0.601E+00   -.568E-12 -.483E-12 -.540E-12   0.602E+00 -.602E+00 -.602E+00   0.202E-02 -.202E-02 -.202E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00020     -0.00045     -0.00045         0.022885      0.005816      0.005816
      2.38330      7.18562      7.18562        -0.008837      0.036409      0.036409
      4.80182     -0.00045      4.80116        -0.005816      0.005816     -0.022885
      4.80182      4.80116     -0.00045        -0.005816     -0.022885      0.005816
      7.21847      2.41807      7.18562        -0.036409      0.008837      0.036409
      7.21847      7.18562      2.41807        -0.036409      0.036409      0.008837
      1.66287      3.13849      3.13849        -0.295627      0.295627      0.295627
      1.21421      1.20317      6.02229        -0.038073     -0.064979      0.030950
      8.38068      8.39155      6.02341         0.004879      0.003655     -0.004879
      3.61441      1.18695      8.42212         0.023671     -0.023671      0.052155
      5.99829      8.40580      8.40580        -0.000617      0.000617      0.000617
      1.22282      3.57854      8.39144         0.005622     -0.005622     -0.085565
      8.38068      6.02341      8.39155         0.004879     -0.004879      0.003655
      3.59819      3.58715      6.02229         0.064979      0.038073      0.030950
      6.01254      6.02341      6.02341        -0.003655     -0.004879     -0.004879
      3.61441      8.42212      1.18695         0.023671      0.052155     -0.023671
      3.59819      6.02229      3.58715         0.064979      0.030950      0.038073
      1.21421      6.02229      1.20317        -0.038073      0.030950     -0.064979
      1.22282      8.39144      3.57854         0.005622     -0.085565     -0.005622
      8.38179      3.58715      1.20317        -0.030950      0.038073     -0.064979
      8.38179      1.20317      3.58715        -0.030950     -0.064979      0.038073
      5.98197      1.18695      1.18695        -0.052155     -0.023671     -0.023671
      6.01265      3.57854      3.57854         0.085565     -0.005622     -0.005622
      1.04444      1.08303      3.75692        -0.180519     -0.084523      0.180519
      6.12701      8.27708      6.14188         0.002226     -0.002226     -0.005284
      3.73297      1.06840      1.06840         0.090580     -0.090580     -0.090580
      8.26221      8.27708      8.27708         0.005284     -0.002226     -0.002226
      1.04444      3.75692      1.08303        -0.180519      0.180519     -0.084523
      6.12701      6.14188      8.27708         0.002226     -0.005284     -0.002226
      3.71833      3.75692      3.75692         0.084523      0.180519      0.180519
      8.24034      6.16375      6.16375         0.000609     -0.000609     -0.000609
      1.06063      5.86197      8.51340        -0.004531      0.009312     -0.018390
      3.47507      8.27764      3.45819         0.023132      0.034374     -0.047660
      1.06063      8.51340      5.86197        -0.004531     -0.018390      0.009312
      3.47598      6.13883      1.32539         0.016032     -0.023100     -0.016032
      3.72514      8.52864      8.52864         0.053630      0.007648      0.007648
      1.36311      6.13882      3.43825         0.024193     -0.336455     -0.024193
      3.71093      5.86312      5.86312         0.032721      0.070382      0.070382
      1.34317      8.27764      1.32630         0.047660      0.034374     -0.023132
      5.87545      1.07622      8.52864        -0.007648     -0.053630      0.007648
      3.47598      1.32539      6.13883         0.016032     -0.016032     -0.023100
      8.54212      3.74074      8.51340        -0.009312      0.004531     -0.018390
      1.36311      3.43825      6.13882         0.024193     -0.024193     -0.336455
      8.54097      1.09043      5.86312        -0.070382     -0.032721      0.070382
      1.34317      1.32630      8.27764         0.047660     -0.023132      0.034374
      5.89068      3.74074      5.86197         0.018390      0.004531      0.009312
      3.47507      3.45819      8.27764         0.023132     -0.047660      0.034374
      5.89068      5.86197      3.74074         0.018390      0.009312      0.004531
      8.54097      5.86312      1.09043        -0.070382      0.070382     -0.032721
      5.87545      8.52864      1.07622        -0.007648      0.007648     -0.053630
      8.54212      8.51340      3.74074        -0.009312     -0.018390      0.004531
      8.26527      3.43825      3.43825         0.336455     -0.024193     -0.024193
      8.26526      1.32539      1.32539         0.023100     -0.016032     -0.016032
      6.12645      1.32630      3.45819        -0.034374     -0.023132     -0.047660
      6.12645      3.45819      1.32630        -0.034374     -0.047660     -0.023132
 -----------------------------------------------------------------------------------
    total drift:                                0.002986     -0.002988     -0.002987


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.57741729 eV

  energy  without entropy=     -299.57741729  energy(sigma->0) =     -299.57741729
 
 d Force = 0.9604538E-01[ 0.581E-01, 0.134E+00]  d Energy = 0.9470826E-01 0.134E-02
 d Force =-0.1119522E+02[-0.137E+02,-0.870E+01]  d Ewald  =-0.1119322E+02-0.200E-02


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


    POTLOK:  cpu time    0.2874: real time    0.2886


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)         0.548918
  left and right image   0.418788  0.410157 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00101      0.00156      0.00156        -0.000556     -0.000855     -0.000855
      0.00049      0.00069      0.00069        -0.000270     -0.000377     -0.000377
     -0.00156      0.00156     -0.00101         0.000855     -0.000855      0.000556
     -0.00156     -0.00101      0.00156         0.000855      0.000556     -0.000855
     -0.00069     -0.00049      0.00069         0.000377      0.000270     -0.000377
     -0.00069      0.00069     -0.00049         0.000377     -0.000377      0.000270
     -0.57241      0.57241      0.57241         0.314207     -0.314207     -0.314207
     -0.00742     -0.01083     -0.00945         0.004073      0.005944      0.005185
      0.00105      0.00028     -0.00105        -0.000577     -0.000156      0.000577
      0.00432     -0.00432      0.00475        -0.002373      0.002373     -0.002610
     -0.00051      0.00051      0.00051         0.000279     -0.000279     -0.000279
     -0.00641      0.00641      0.01110         0.003516     -0.003516     -0.006091
      0.00105     -0.00105      0.00028        -0.000577      0.000577     -0.000156
      0.01083      0.00742     -0.00945        -0.005944     -0.004073      0.005185
     -0.00028     -0.00105     -0.00105         0.000156      0.000577      0.000577
      0.00432      0.00475     -0.00432        -0.002373     -0.002610      0.002373
      0.01083     -0.00945      0.00742        -0.005944      0.005185     -0.004073
     -0.00742     -0.00945     -0.01083         0.004073      0.005185      0.005944
     -0.00641      0.01110      0.00641         0.003516     -0.006091     -0.003516
      0.00945      0.00742     -0.01083        -0.005185     -0.004073      0.005944
      0.00945     -0.01083      0.00742        -0.005185      0.005944     -0.004073
     -0.00475     -0.00432     -0.00432         0.002610      0.002373      0.002373
     -0.01110      0.00641      0.00641         0.006091     -0.003516     -0.003516
      0.01941      0.05641     -0.01941        -0.010653     -0.030965      0.010653
     -0.00020      0.00020     -0.00011         0.000108     -0.000108      0.000059
      0.01236     -0.01236     -0.01236        -0.006786      0.006786      0.006786
      0.00011      0.00020      0.00020        -0.000059     -0.000108     -0.000108
      0.01941     -0.01941      0.05641        -0.010653      0.010653     -0.030965
     -0.00020     -0.00011      0.00020         0.000108      0.000059     -0.000108
     -0.05641     -0.01941     -0.01941         0.030965      0.010653      0.010653
     -0.00003      0.00003      0.00003         0.000016     -0.000016     -0.000016
      0.00023     -0.00028      0.00304        -0.000127      0.000155     -0.001669
      0.00059      0.00378     -0.00079        -0.000322     -0.002078      0.000435
      0.00023      0.00304     -0.00028        -0.000127     -0.001669      0.000155
      0.00013     -0.00202     -0.00013        -0.000073      0.001107      0.000073
     -0.00027      0.00134      0.00134         0.000149     -0.000736     -0.000736
     -0.00009     -0.02695      0.00009         0.000048      0.014792     -0.000048
      0.00106     -0.00188     -0.00188        -0.000580      0.001034      0.001034
      0.00079      0.00378     -0.00059        -0.000435     -0.002078      0.000322
     -0.00134      0.00027      0.00134         0.000736     -0.000149     -0.000736
      0.00013     -0.00013     -0.00202        -0.000073      0.000073      0.001107
      0.00028     -0.00023      0.00304        -0.000155      0.000127     -0.001669
     -0.00009      0.00009     -0.02695         0.000048     -0.000048      0.014792
      0.00188     -0.00106     -0.00188        -0.001034      0.000580      0.001034
      0.00079     -0.00059      0.00378        -0.000435      0.000322     -0.002078
     -0.00304     -0.00023     -0.00028         0.001669      0.000127      0.000155
      0.00059     -0.00079      0.00378        -0.000322      0.000435     -0.002078
     -0.00304     -0.00028     -0.00023         0.001669      0.000155      0.000127
      0.00188     -0.00188     -0.00106        -0.001034      0.001034      0.000580
     -0.00134      0.00134      0.00027         0.000736     -0.000736     -0.000149
      0.00028      0.00304     -0.00023        -0.000155     -0.001669      0.000127
      0.02695      0.00009      0.00009        -0.014792     -0.000048     -0.000048
      0.00202     -0.00013     -0.00013        -0.001107      0.000073      0.000073
     -0.00378     -0.00059     -0.00079         0.002078      0.000322      0.000435
     -0.00378     -0.00079     -0.00059         0.002078      0.000435      0.000322
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
      0.02233      0.00496      0.00496
     -0.00911      0.03603      0.03603
     -0.00496      0.00496     -0.02233
     -0.00496     -0.02233      0.00496
     -0.03603      0.00911      0.03603
     -0.03603      0.03603      0.00911
      0.01858     -0.01858     -0.01858
     -0.03400     -0.05904      0.03614
      0.00430      0.00350     -0.00430
      0.02130     -0.02130      0.04954
     -0.00034      0.00034      0.00034
      0.00914     -0.00914     -0.09166
      0.00430     -0.00430      0.00350
      0.05904      0.03400      0.03614
     -0.00350     -0.00430     -0.00430
      0.02130      0.04954     -0.02130
      0.05904      0.03614      0.03400
     -0.03400      0.03614     -0.05904
      0.00914     -0.09166     -0.00914
     -0.03614      0.03400     -0.05904
     -0.03614     -0.05904      0.03400
     -0.04954     -0.02130     -0.02130
      0.09166     -0.00914     -0.00914
     -0.19117     -0.11549      0.19117
      0.00233     -0.00233     -0.00522
      0.08379     -0.08379     -0.08379
      0.00522     -0.00233     -0.00233
     -0.19117      0.19117     -0.11549
      0.00233     -0.00522     -0.00233
      0.11549      0.19117      0.19117
      0.00062     -0.00062     -0.00062
     -0.00466      0.00947     -0.02006
      0.02281      0.03230     -0.04722
     -0.00466     -0.02006      0.00947
      0.01596     -0.02199     -0.01596
      0.05378      0.00691      0.00691
      0.02424     -0.32166     -0.02424
      0.03214      0.07142      0.07142
      0.04722      0.03230     -0.02281
     -0.00691     -0.05378      0.00691
      0.01596     -0.01596     -0.02199
     -0.00947      0.00466     -0.02006
      0.02424     -0.02424     -0.32166
     -0.07142     -0.03214      0.07142
      0.04722     -0.02281      0.03230
      0.02006      0.00466      0.00947
      0.02281     -0.04722      0.03230
      0.02006      0.00947      0.00466
     -0.07142      0.07142     -0.03214
     -0.00691      0.00691     -0.05378
     -0.00947     -0.02006      0.00466
      0.32166     -0.02424     -0.02424
      0.02199     -0.01596     -0.01596
     -0.03230     -0.02281     -0.04722
     -0.03230     -0.04722     -0.02281
 ----------------------------------------------
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.129E+00   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.3269
 eigenvalue spectrum of G is  1.3269


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


    WAVPRE:  cpu time    0.0805: real time    0.1118
    FEWALD:  cpu time    0.0013: real time    0.0013

 real space projection operators:
  total allocation   :      16162.23 KBytes
  max/ min on nodes  :       1376.66       1315.53

    ORTHCH:  cpu time    1.8981: real time    1.9096
     LOOP+:  cpu time  397.1320: real time  399.3477


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


    POTLOK:  cpu time    0.3465: real time    0.3495
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time   24.4906: real time   24.6197
 BZINTS: Fermi energy:  6.986039;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526608
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7147: real time    0.7182
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time   25.5878: real time   25.7235

 eigenvalue-minimisations  :  7284
 total energy-change (2. order) : 0.5098473E-01  (-0.3407208E+00)
 number of electron     452.9999990 magnetization       0.1211874
 augmentation part      131.9892448 magnetization       0.0793360

 Broyden mixing:
  rms(total) = 0.10064E+00    rms(broyden)= 0.10031E+00
  rms(prec ) = 0.10759E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29597.19409184
  -Hartree energ DENC   =    -22833.74149061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50876626
  PAW double counting   =     63352.17910346   -66195.96447112
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.32023632
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.52643812 eV

  energy without entropy =     -299.52643812  energy(sigma->0) =     -299.52643812


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




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


    POTLOK:  cpu time    0.3030: real time    0.3047
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time   19.8045: real time   19.9122
 BZINTS: Fermi energy:  6.985974;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523713
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7157: real time    0.7194
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time   20.8597: real time   20.9729

 eigenvalue-minimisations  :  5688
 total energy-change (2. order) :-0.8849367E-01  (-0.9200829E-01)
 number of electron     452.9999990 magnetization       0.1220460
 augmentation part      131.9730350 magnetization       0.0790597

 Broyden mixing:
  rms(total) = 0.93168E-01    rms(broyden)= 0.93133E-01
  rms(prec ) = 0.12655E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5414
  0.5414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29597.19409184
  -Hartree energ DENC   =    -22834.02466267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.51466423
  PAW double counting   =     63378.64356612   -66222.49938567
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.06100402
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.61493180 eV

  energy without entropy =     -299.61493180  energy(sigma->0) =     -299.61493180


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




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


    POTLOK:  cpu time    0.2990: real time    0.3009
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time   21.1295: real time   21.2418
 BZINTS: Fermi energy:  6.987352;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527964
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7160: real time    0.7195
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time   22.1817: real time   22.2996

 eigenvalue-minimisations  :  6136
 total energy-change (2. order) :-0.1562779E-01  (-0.1134123E-01)
 number of electron     452.9999989 magnetization       0.1227198
 augmentation part      131.9885363 magnetization       0.0828101

 Broyden mixing:
  rms(total) = 0.16514E+00    rms(broyden)= 0.16504E+00
  rms(prec ) = 0.23890E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4475
  0.7443  0.1506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29597.19409184
  -Hartree energ DENC   =    -22833.70825825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50356629
  PAW double counting   =     63374.71348725   -66218.49592467
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.45532043
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.63055959 eV

  energy without entropy =     -299.63055959  energy(sigma->0) =     -299.63055959


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




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


    POTLOK:  cpu time    0.3199: real time    0.3218
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time   20.7539: real time   20.8705
 BZINTS: Fermi energy:  6.984486;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523415
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7200: real time    0.7237
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time   21.8310: real time   21.9535

 eigenvalue-minimisations  :  6000
 total energy-change (2. order) : 0.1866817E-01  (-0.6407265E-02)
 number of electron     452.9999990 magnetization       0.1232871
 augmentation part      131.9905878 magnetization       0.0796085

 Broyden mixing:
  rms(total) = 0.56753E-01    rms(broyden)= 0.56608E-01
  rms(prec ) = 0.77836E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3856
  0.6474  0.3742  0.1351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29597.19409184
  -Hartree energ DENC   =    -22833.66764184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50001311
  PAW double counting   =     63371.28375723   -66215.05305040
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.48685975
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.61189142 eV

  energy without entropy =     -299.61189142  energy(sigma->0) =     -299.61189142


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




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


    POTLOK:  cpu time    0.3175: real time    0.3194
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time   21.4724: real time   21.5922
 BZINTS: Fermi energy:  6.986646;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527872
       DOS:  cpu time    0.0031: real time    0.0032
    CHARGE:  cpu time    0.7182: real time    0.7219
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time   22.5462: real time   22.6718

 eigenvalue-minimisations  :  6264
 total energy-change (2. order) :-0.3371629E-02  (-0.7806256E-03)
 number of electron     452.9999990 magnetization       0.1242146
 augmentation part      131.9866801 magnetization       0.0831904

 Broyden mixing:
  rms(total) = 0.37980E-01    rms(broyden)= 0.37946E-01
  rms(prec ) = 0.48515E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5403
  0.9315  0.9315  0.1694  0.1286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29597.19409184
  -Hartree energ DENC   =    -22833.82681135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50379544
  PAW double counting   =     63370.20290911   -66213.99763946
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.30940700
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.61526305 eV

  energy without entropy =     -299.61526305  energy(sigma->0) =     -299.61526305


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




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


    POTLOK:  cpu time    0.3164: real time    0.3183
    SETDIJ:  cpu time    0.0274: real time    0.0276
     EDDAV:  cpu time   22.2175: real time   22.3397
 BZINTS: Fermi energy:  6.987848;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526708
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7167: real time    0.7203
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time   23.2892: real time   23.4170

 eigenvalue-minimisations  :  6584
 total energy-change (2. order) : 0.1762239E-02  (-0.1681334E-03)
 number of electron     452.9999990 magnetization       0.1246341
 augmentation part      131.9654184 magnetization       0.0826050

 Broyden mixing:
  rms(total) = 0.20309E-01    rms(broyden)= 0.20303E-01
  rms(prec ) = 0.23292E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6607
  1.2254  1.2254  0.5577  0.1669  0.1283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29597.19409184
  -Hartree energ DENC   =    -22834.36269681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.51783931
  PAW double counting   =     63365.77153617   -66209.66893734
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.68313235
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.61350081 eV

  energy without entropy =     -299.61350081  energy(sigma->0) =     -299.61350081


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




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


    POTLOK:  cpu time    0.3031: real time    0.3050
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time   21.3505: real time   21.4682
 BZINTS: Fermi energy:  6.984857;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526382
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7094: real time    0.7129
    MIXING:  cpu time    0.0082: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time   22.4007: real time   22.5240

 eigenvalue-minimisations  :  6208
 total energy-change (2. order) :-0.5882946E-05  (-0.1327651E-03)
 number of electron     452.9999990 magnetization       0.1254098
 augmentation part      131.9985334 magnetization       0.0828845

 Broyden mixing:
  rms(total) = 0.22735E-01    rms(broyden)= 0.22726E-01
  rms(prec ) = 0.31110E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6712
  1.4196  1.4196  0.6501  0.1281  0.1674  0.2426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29597.19409184
  -Hartree energ DENC   =    -22833.45753465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49127352
  PAW double counting   =     63362.03677492   -66205.77427643
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.72163427
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.61350669 eV

  energy without entropy =     -299.61350669  energy(sigma->0) =     -299.61350669


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




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


    POTLOK:  cpu time    0.3204: real time    0.3224
    SETDIJ:  cpu time    0.0275: real time    0.0276
     EDDAV:  cpu time   21.8133: real time   21.9330
 BZINTS: Fermi energy:  6.984582;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526747
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7032: real time    0.7066
    MIXING:  cpu time    0.0087: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   22.8762: real time   23.0016

 eigenvalue-minimisations  :  6352
 total energy-change (2. order) :-0.2498833E-03  (-0.1050938E-03)
 number of electron     452.9999990 magnetization       0.1258411
 augmentation part      132.0058490 magnetization       0.0835752

 Broyden mixing:
  rms(total) = 0.11139E-01    rms(broyden)= 0.11127E-01
  rms(prec ) = 0.15032E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7138
  2.0262  1.1951  0.6446  0.6446  0.1282  0.1662  0.1919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29597.19409184
  -Hartree energ DENC   =    -22833.29519283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.48572273
  PAW double counting   =     63358.24145427   -66201.94310606
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.91452489
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.61375658 eV

  energy without entropy =     -299.61375658  energy(sigma->0) =     -299.61375658


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




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


    POTLOK:  cpu time    0.3016: real time    0.3035
    SETDIJ:  cpu time    0.0267: real time    0.0269
     EDDAV:  cpu time   21.7562: real time   21.8792
 BZINTS: Fermi energy:  6.986979;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526656
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7072: real time    0.7107
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time   22.8030: real time   22.9314

 eigenvalue-minimisations  :  6360
 total energy-change (2. order) : 0.3440447E-03  (-0.2948970E-04)
 number of electron     452.9999990 magnetization       0.1261280
 augmentation part      131.9757328 magnetization       0.0837560

 Broyden mixing:
  rms(total) = 0.55603E-02    rms(broyden)= 0.55559E-02
  rms(prec ) = 0.68424E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7035
  2.3319  1.0104  0.7447  0.7447  0.3139  0.1282  0.1665  0.1880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29597.19409184
  -Hartree energ DENC   =    -22834.11691936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50843466
  PAW double counting   =     63357.68820288   -66201.53128614
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.97373480
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.61341253 eV

  energy without entropy =     -299.61341253  energy(sigma->0) =     -299.61341253


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




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


    POTLOK:  cpu time    0.3040: real time    0.3057
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time   19.9750: real time   20.0842
 BZINTS: Fermi energy:  6.986592;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526707
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.6920: real time    0.6957
    MIXING:  cpu time    0.0097: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time   21.0102: real time   21.1250

 eigenvalue-minimisations  :  5728
 total energy-change (2. order) :-0.1239013E-03  (-0.9644868E-05)
 number of electron     452.9999990 magnetization       0.1262103
 augmentation part      131.9810560 magnetization       0.0840853

 Broyden mixing:
  rms(total) = 0.51194E-02    rms(broyden)= 0.51176E-02
  rms(prec ) = 0.66869E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6676
  2.3726  0.9794  0.7711  0.7711  0.3732  0.1282  0.2589  0.1662  0.1874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29597.19409184
  -Hartree energ DENC   =    -22833.94677239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50325524
  PAW double counting   =     63357.16102694   -66200.97566017
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.16727627
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.61353643 eV

  energy without entropy =     -299.61353643  energy(sigma->0) =     -299.61353643


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




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


    POTLOK:  cpu time    0.3210: real time    0.3230
    SETDIJ:  cpu time    0.0273: real time    0.0275
     EDDAV:  cpu time   17.0027: real time   17.0971
 BZINTS: Fermi energy:  6.986203;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526672
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7123: real time    0.7159
    MIXING:  cpu time    0.0094: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time   18.0758: real time   18.1760

 eigenvalue-minimisations  :  4616
 total energy-change (2. order) : 0.5875437E-04  (-0.4118079E-05)
 number of electron     452.9999990 magnetization       0.1263439
 augmentation part      131.9843541 magnetization       0.0842346

 Broyden mixing:
  rms(total) = 0.33007E-02    rms(broyden)= 0.32992E-02
  rms(prec ) = 0.37165E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7160
  2.4447  1.0911  1.0911  0.9520  0.5721  0.3340  0.1282  0.1664  0.1953  0.1851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29597.19409184
  -Hartree energ DENC   =    -22833.85355633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50063980
  PAW double counting   =     63356.83020735   -66200.62889061
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.27376811
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.61347768 eV

  energy without entropy =     -299.61347768  energy(sigma->0) =     -299.61347768


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




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


    POTLOK:  cpu time    0.3200: real time    0.3218
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   12.1927: real time   12.2596
 BZINTS: Fermi energy:  6.986310;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526722
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7157: real time    0.7193
    MIXING:  cpu time    0.0098: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time   13.2685: real time   13.3409

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) :-0.4024817E-04  (-0.1420634E-05)
 number of electron     452.9999990 magnetization       0.1259550
 augmentation part      131.9837836 magnetization       0.0842387

 Broyden mixing:
  rms(total) = 0.15477E-02    rms(broyden)= 0.15463E-02
  rms(prec ) = 0.17125E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8048
  2.4810  1.4735  1.4735  0.9637  0.7722  0.6818  0.3328  0.1282  0.1663  0.1962
  0.1838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29597.19409184
  -Hartree energ DENC   =    -22833.87987164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50157223
  PAW double counting   =     63356.25920340   -66200.06063695
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.24567519
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.61351793 eV

  energy without entropy =     -299.61351793  energy(sigma->0) =     -299.61351793


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




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


    POTLOK:  cpu time    0.3188: real time    0.3207
    SETDIJ:  cpu time    0.0272: real time    0.0274
     EDDAV:  cpu time   12.3446: real time   12.4127
 BZINTS: Fermi energy:  6.986300;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526749
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7024: real time    0.7060
    MIXING:  cpu time    0.0095: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time   13.4055: real time   13.4795

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.1624609E-04  (-0.1736979E-05)
 number of electron     452.9999990 magnetization       0.1251249
 augmentation part      131.9839157 magnetization       0.0840308

 Broyden mixing:
  rms(total) = 0.76171E-03    rms(broyden)= 0.75715E-03
  rms(prec ) = 0.77564E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8818
  2.4758  1.8265  1.8265  1.0133  0.9099  0.9099  0.6122  0.3330  0.1282  0.1663
  0.1961  0.1840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29597.19409184
  -Hartree energ DENC   =    -22833.87910796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50159258
  PAW double counting   =     63355.91222428   -66199.71175826
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.24837503
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.61353417 eV

  energy without entropy =     -299.61353417  energy(sigma->0) =     -299.61353417


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




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


    POTLOK:  cpu time    0.3140: real time    0.3160
    SETDIJ:  cpu time    0.0267: real time    0.0269
     EDDAV:  cpu time   11.0929: real time   11.1551
 BZINTS: Fermi energy:  6.986314;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526769
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7001: real time    0.7037
    MIXING:  cpu time    0.0105: real time    0.0106
    --------------------------------------------
      LOOP:  cpu time   12.1474: real time   12.2153

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.1635826E-04  (-0.5050518E-06)
 number of electron     452.9999990 magnetization       0.1241243
 augmentation part      131.9836946 magnetization       0.0833936

 Broyden mixing:
  rms(total) = 0.68056E-03    rms(broyden)= 0.67889E-03
  rms(prec ) = 0.70087E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9429
  2.4774  2.2227  2.2227  1.0148  1.0148  1.0324  0.6330  0.6330  0.3328  0.1282
  0.1663  0.1961  0.1840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29597.19409184
  -Hartree energ DENC   =    -22833.88184689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50154314
  PAW double counting   =     63355.99876967   -66199.79846018
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.24544648
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.61355053 eV

  energy without entropy =     -299.61355053  energy(sigma->0) =     -299.61355053


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




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


    POTLOK:  cpu time    0.3137: real time    0.3156
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time   10.2868: real time   10.3439
 BZINTS: Fermi energy:  6.986305;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526786
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6803: real time    0.6835
    MIXING:  cpu time    0.0100: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time   11.3209: real time   11.3833

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.1373506E-04  (-0.2414276E-06)
 number of electron     452.9999990 magnetization       0.1223315
 augmentation part      131.9837963 magnetization       0.0820516

 Broyden mixing:
  rms(total) = 0.60690E-03    rms(broyden)= 0.60537E-03
  rms(prec ) = 0.62629E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0594
  3.1425  3.1425  2.2545  1.2580  1.0448  1.0448  0.6632  0.6632  0.6101  0.3328
  0.1282  0.1663  0.1961  0.1840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29597.19409184
  -Hartree energ DENC   =    -22833.87868538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50138239
  PAW double counting   =     63356.04803956   -66199.84667197
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.24951909
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.61356427 eV

  energy without entropy =     -299.61356427  energy(sigma->0) =     -299.61356427


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




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


    POTLOK:  cpu time    0.2894: real time    0.2914
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    9.8086: real time    9.8620
 BZINTS: Fermi energy:  6.986308;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526821
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6785: real time    0.6818
    MIXING:  cpu time    0.0100: real time    0.0101
    --------------------------------------------
      LOOP:  cpu time   10.8159: real time   10.8747

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.2907156E-04  (-0.5143584E-06)
 number of electron     452.9999990 magnetization       0.1174030
 augmentation part      131.9838113 magnetization       0.0779142

 Broyden mixing:
  rms(total) = 0.54011E-03    rms(broyden)= 0.53637E-03
  rms(prec ) = 0.56084E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4119
  9.1764  2.6346  1.5877  1.5877  1.1253  1.1253  0.8483  0.8483  0.6188  0.6188
  0.3328  0.1282  0.1663  0.1961  0.1840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29597.19409184
  -Hartree energ DENC   =    -22833.87728364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50131000
  PAW double counting   =     63356.05789046   -66199.85624722
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.25115315
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.61359334 eV

  energy without entropy =     -299.61359334  energy(sigma->0) =     -299.61359334


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




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


    POTLOK:  cpu time    0.2809: real time    0.2823
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    9.9107: real time    9.9638
 BZINTS: Fermi energy:  6.986315;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526884
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6649: real time    0.6682
    MIXING:  cpu time    0.0098: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time   10.8954: real time   10.9534

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.5258314E-04  ( 0.3124115E-05)
 number of electron     452.9999990 magnetization       0.1177403
 augmentation part      131.9837143 magnetization       0.0800997

 Broyden mixing:
  rms(total) = 0.36181E-02    rms(broyden)= 0.36137E-02
  rms(prec ) = 0.43459E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2907
  8.6004  2.6508  1.5937  1.5937  1.1189  1.1189  0.8523  0.8523  0.6203  0.6203
  0.3328  0.1282  0.1663  0.1961  0.1840  0.0223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29597.19409184
  -Hartree energ DENC   =    -22833.87630634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50127408
  PAW double counting   =     63355.94204043   -66199.74039933
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.25214498
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.61364592 eV

  energy without entropy =     -299.61364592  energy(sigma->0) =     -299.61364592


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




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


    POTLOK:  cpu time    0.2674: real time    0.2688
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    9.5998: real time    9.6495
 BZINTS: Fermi energy:  6.986313;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526877
       DOS:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    9.8968: real time    9.9481

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) : 0.4738409E-05  (-0.2609407E-06)
 number of electron     452.9999990 magnetization       0.1177403
 augmentation part      131.9837143 magnetization       0.0800997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29597.19409184
  -Hartree energ DENC   =    -22833.87649020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50128174
  PAW double counting   =     63355.95012240   -66199.74851170
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.25193363
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.61364118 eV

  energy without entropy =     -299.61364118  energy(sigma->0) =     -299.61364118


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406  0.9804  0.9698
  (the norm of the test charge is              1.0000)
       1 -74.4644       2 -74.3800       3 -74.4644       4 -74.4644       5 -74.3800
       6 -74.3800       7 -74.4770       8 -66.6173       9 -66.5661      10 -66.5858
      11 -66.5482      12 -66.4925      13 -66.5661      14 -66.6173      15 -66.5661
      16 -66.5858      17 -66.6173      18 -66.6173      19 -66.4925      20 -66.6173
      21 -66.6173      22 -66.5858      23 -66.4925      24 -85.5154      25 -85.6077
      26 -85.1023      27 -85.6077      28 -85.5154      29 -85.6077      30 -85.5154
      31 -85.0871      32 -85.4356      33 -85.5756      34 -85.4356      35 -85.5291
      36 -85.5662      37 -85.1652      38 -85.4470      39 -85.5756      40 -85.5662
      41 -85.5291      42 -85.4356      43 -85.1652      44 -85.4470      45 -85.5756
      46 -85.4356      47 -85.5756      48 -85.4356      49 -85.4470      50 -85.5662
      51 -85.4356      52 -85.1652      53 -85.5291      54 -85.5756      55 -85.5756
 
 
 
 E-fermi :   6.9863     XC(G=0): -10.6640     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6835      1.00000
      2     -51.6830      1.00000
      3     -51.6830      1.00000
      4     -51.6819      1.00000
      5     -51.6819      1.00000
      6     -51.6815      1.00000
      7     -51.6363      1.00000
      8     -51.6361      1.00000
      9     -51.6361      1.00000
     10     -51.6340      1.00000
     11     -51.6340      1.00000
     12     -51.6338      1.00000
     13     -51.6273      1.00000
     14     -51.6262      1.00000
     15     -51.6262      1.00000
     16     -51.6242      1.00000
     17     -51.6239      1.00000
     18     -51.6230      1.00000
     19     -51.6230      1.00000
     20     -51.6202      1.00000
     21     -51.6202      1.00000
     22     -51.6121      1.00000
     23     -51.6118      1.00000
     24     -51.6118      1.00000
     25     -51.6107      1.00000
     26     -51.6107      1.00000
     27     -51.6104      1.00000
     28     -51.6042      1.00000
     29     -51.6042      1.00000
     30     -51.6028      1.00000
     31     -51.5953      1.00000
     32     -51.5953      1.00000
     33     -51.5925      1.00000
     34     -51.5914      1.00000
     35     -51.5914      1.00000
     36     -51.5849      1.00000
     37     -51.5609      1.00000
     38     -51.5605      1.00000
     39     -51.5605      1.00000
     40     -51.5588      1.00000
     41     -51.5587      1.00000
     42     -51.5587      1.00000
     43     -51.5473      1.00000
     44     -51.5473      1.00000
     45     -51.5473      1.00000
     46     -51.4462      1.00000
     47     -51.4462      1.00000
     48     -51.4462      1.00000
     49      -8.7815      1.00000
     50      -7.9444      1.00000
     51      -7.9137      1.00000
     52      -7.9137      1.00000
     53      -7.8776      1.00000
     54      -7.8776      1.00000
     55      -7.8288      1.00000
     56      -7.1847      1.00000
     57      -6.9432      1.00000
     58      -6.9432      1.00000
     59      -6.8897      1.00000
     60      -6.8596      1.00000
     61      -6.8596      1.00000
     62      -6.7728      1.00000
     63      -6.7728      1.00000
     64      -6.7477      1.00000
     65      -6.7257      1.00000
     66      -6.7257      1.00000
     67      -6.5318      1.00000
     68      -6.5136      1.00000
     69      -6.5136      1.00000
     70      -6.4617      1.00000
     71      -6.3466      1.00000
     72      -6.3466      1.00000
     73      -6.2065      1.00000
     74      -6.2065      1.00000
     75      -6.1804      1.00000
     76      -6.1332      1.00000
     77      -6.0075      1.00000
     78      -5.8911      1.00000
     79      -5.8911      1.00000
     80      -5.7767      1.00000
     81      -1.5755      1.00000
     82      -0.7749      1.00000
     83      -0.4025      1.00000
     84      -0.2329      1.00000
     85      -0.2329      1.00000
     86       0.0365      1.00000
     87       0.0365      1.00000
     88       0.0868      1.00000
     89       0.1326      1.00000
     90       0.1326      1.00000
     91       0.4117      1.00000
     92       0.4117      1.00000
     93       0.4837      1.00000
     94       0.5926      1.00000
     95       0.5926      1.00000
     96       0.8576      1.00000
     97       0.9575      1.00000
     98       0.9575      1.00000
     99       1.0254      1.00000
    100       1.0254      1.00000
    101       1.0451      1.00000
    102       1.1274      1.00000
    103       1.1664      1.00000
    104       1.1664      1.00000
    105       1.3809      1.00000
    106       1.6728      1.00000
    107       1.6728      1.00000
    108       1.7993      1.00000
    109       1.7993      1.00000
    110       1.8190      1.00000
    111       1.8498      1.00000
    112       1.9362      1.00000
    113       1.9362      1.00000
    114       1.9463      1.00000
    115       1.9463      1.00000
    116       1.9553      1.00000
    117       1.9724      1.00000
    118       1.9828      1.00000
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    120       2.0386      1.00000
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    123       2.0782      1.00000
    124       2.1212      1.00000
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    126       2.1549      1.00000
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    128       2.2858      1.00000
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    130       2.3483      1.00000
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    132       2.4818      1.00000
    133       2.4818      1.00000
    134       2.5225      1.00000
    135       2.5225      1.00000
    136       2.8206      1.00000
    137       2.8683      1.00000
    138       2.8879      1.00000
    139       2.8879      1.00000
    140       2.9210      1.00000
    141       2.9667      1.00000
    142       2.9667      1.00000
    143       2.9775      1.00000
    144       3.0237      1.00000
    145       3.0237      1.00000
    146       3.0324      1.00000
    147       3.0565      1.00000
    148       3.0565      1.00000
    149       3.0878      1.00000
    150       3.0878      1.00000
    151       3.2190      1.00000
    152       3.2431      1.00000
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    154       3.2702      1.00000
    155       3.4134      1.00000
    156       3.4134      1.00000
    157       3.5547      1.00000
    158       3.6283      1.00000
    159       3.8621      1.00000
    160       3.9613      1.00000
    161       3.9613      1.00000
    162       4.0768      1.00000
    163       4.0768      1.00000
    164       4.1701      1.00000
    165       4.1987      1.00000
    166       4.1987      1.00000
    167       4.2325      1.00000
    168       4.4575      1.00000
    169       4.5085      1.00000
    170       4.5085      1.00000
    171       4.6795      1.00000
    172       4.7180      1.00000
    173       4.7180      1.00000
    174       4.7923      1.00000
    175       4.7923      1.00000
    176       4.8934      1.00000
    177       5.1121      1.00000
    178       5.1121      1.00000
    179       5.1583      1.00000
    180       5.1583      1.00000
    181       5.2172      1.00000
    182       5.2883      1.00000
    183       5.2938      1.00000
    184       5.2938      1.00000
    185       5.3430      1.00000
    186       5.5519      1.00000
    187       5.5868      1.00000
    188       5.5868      1.00000
    189       5.6187      1.00000
    190       5.6236      1.00000
    191       5.6236      1.00000
    192       5.6275      1.00000
    193       5.6312      1.00000
    194       5.6368      1.00000
    195       5.6368      1.00000
    196       5.6539      1.00000
    197       5.6539      1.00000
    198       5.6692      1.00000
    199       5.6692      1.00000
    200       5.6730      1.00000
    201       5.6927      1.00000
    202       5.7021      1.00000
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    204       5.7416      1.00000
    205       5.7416      1.00000
    206       5.7640      1.00000
    207       5.7679      1.00000
    208       5.8169      1.00000
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    210       5.8914      1.00000
    211       5.8914      1.00000
    212       5.9744      1.00000
    213       5.9875      1.00000
    214       5.9875      1.00000
    215       6.0880      1.00000
    216       6.1011      1.00000
    217       6.1011      1.00000
    218       6.1078      1.00000
    219       6.2447      1.00000
    220       6.2447      1.00000
    221       6.2745      1.00000
    222       6.3505      1.00000
    223       6.3506      1.00000
    224       6.3506      1.00000
    225       6.4345      1.13857
    226       6.5430      1.20647
    227       6.5970      1.19840
    228       6.5970      1.19265
    229       6.6284      0.90500
    230       6.6284      0.80772
    231       6.7386      0.49246
    232       6.7825      0.31571
    233       6.7825      0.25840
    234       6.9580      0.00543
    235       6.9580      0.00456
    236       6.9597      0.00329
    237       7.9775      0.00000
    238       7.9775      0.00000
    239       7.9819      0.00000
    240       8.0012      0.00000
    241       8.0012      0.00000
    242       8.0760      0.00000
    243       8.0789      0.00000
    244       8.0789      0.00000
    245       8.0990      0.00000
    246       8.1390      0.00000
    247       8.1788      0.00000
    248       8.1788      0.00000
    249       8.2156      0.00000
    250       8.2198      0.00000
    251       8.2198      0.00000
    252       8.3816      0.00000
    253       8.3816      0.00000
    254       8.4566      0.00000
    255       8.4566      0.00000
    256       8.4596      0.00000
    257       8.6092      0.00000
    258       9.0472      0.00000
    259       9.2728      0.00000
    260       9.2728      0.00000
    261       9.8053      0.00000
    262      10.8087      0.00000
    263      10.8087      0.00000
    264      10.8324      0.00000
    265      11.0371      0.00000
    266      11.0371      0.00000
    267      11.0734      0.00000
    268      11.2131      0.00000
    269      11.2131      0.00000
    270      11.3988      0.00000
    271      11.5040      0.00000
    272      11.5040      0.00000
    273      11.6609      0.00000
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    275      11.7645      0.00000
    276      11.8316      0.00000
    277      11.9996      0.00000
    278      12.1814      0.00000
    279      12.1814      0.00000
    280      12.2911      0.00000
    281      12.2911      0.00000
    282      12.3918      0.00000
    283      12.5617      0.00000
    284      12.6057      0.00000
    285      12.6057      0.00000
    286      12.6951      0.00000
    287      12.7595      0.00000
    288      12.7595      0.00000
    289      12.9207      0.00000
    290      12.9755      0.00000
    291      12.9755      0.00000
    292      12.9900      0.00000
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    294      13.0418      0.00000
    295      13.0636      0.00000
    296      13.0812      0.00000
    297      13.0812      0.00000
    298      13.1824      0.00000
    299      13.1824      0.00000
    300      13.3183      0.00000
    301      13.3183      0.00000
    302      13.3597      0.00000
    303      13.6240      0.00000
    304      13.6240      0.00000
    305      13.6821      0.00000
    306      13.7359      0.00000
    307      13.8727      0.00000
    308      13.8727      0.00000
    309      14.2634      0.00000
    310      14.2634      0.00000
    311      14.4809      0.00000
    312      14.4809      0.00000
    313      14.7189      0.00000
    314      14.7189      0.00000
    315      14.8049      0.00000
    316      14.8461      0.00000
    317      14.8842      0.00000
    318      14.9601      0.00000
    319      14.9601      0.00000
    320      14.9855      0.00000
    321      15.0655      0.00000
    322      15.1553      0.00000
    323      15.1553      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6835      1.00000
      2     -51.6831      1.00000
      3     -51.6830      1.00000
      4     -51.6819      1.00000
      5     -51.6819      1.00000
      6     -51.6815      1.00000
      7     -51.6363      1.00000
      8     -51.6361      1.00000
      9     -51.6361      1.00000
     10     -51.6340      1.00000
     11     -51.6340      1.00000
     12     -51.6338      1.00000
     13     -51.6273      1.00000
     14     -51.6262      1.00000
     15     -51.6261      1.00000
     16     -51.6242      1.00000
     17     -51.6239      1.00000
     18     -51.6230      1.00000
     19     -51.6230      1.00000
     20     -51.6202      1.00000
     21     -51.6202      1.00000
     22     -51.6121      1.00000
     23     -51.6118      1.00000
     24     -51.6118      1.00000
     25     -51.6108      1.00000
     26     -51.6107      1.00000
     27     -51.6104      1.00000
     28     -51.6042      1.00000
     29     -51.6042      1.00000
     30     -51.6028      1.00000
     31     -51.5953      1.00000
     32     -51.5953      1.00000
     33     -51.5925      1.00000
     34     -51.5914      1.00000
     35     -51.5914      1.00000
     36     -51.5849      1.00000
     37     -51.5609      1.00000
     38     -51.5605      1.00000
     39     -51.5605      1.00000
     40     -51.5588      1.00000
     41     -51.5587      1.00000
     42     -51.5587      1.00000
     43     -51.5473      1.00000
     44     -51.5473      1.00000
     45     -51.5473      1.00000
     46     -51.4462      1.00000
     47     -51.4462      1.00000
     48     -51.4462      1.00000
     49      -8.5538      1.00000
     50      -8.5125      1.00000
     51      -7.8843      1.00000
     52      -7.8802      1.00000
     53      -7.8480      1.00000
     54      -7.8441      1.00000
     55      -7.3560      1.00000
     56      -7.2959      1.00000
     57      -7.1635      1.00000
     58      -7.0893      1.00000
     59      -7.0866      1.00000
     60      -6.9383      1.00000
     61      -6.7360      1.00000
     62      -6.7196      1.00000
     63      -6.6883      1.00000
     64      -6.6377      1.00000
     65      -6.6258      1.00000
     66      -6.6071      1.00000
     67      -6.5725      1.00000
     68      -6.4639      1.00000
     69      -6.4387      1.00000
     70      -6.3721      1.00000
     71      -6.3515      1.00000
     72      -6.3420      1.00000
     73      -6.3069      1.00000
     74      -6.2982      1.00000
     75      -6.2669      1.00000
     76      -6.0484      1.00000
     77      -5.9727      1.00000
     78      -5.9300      1.00000
     79      -5.9126      1.00000
     80      -5.8284      1.00000
     81      -1.0500      1.00000
     82      -0.9877      1.00000
     83      -0.5585      1.00000
     84      -0.3814      1.00000
     85      -0.0779      1.00000
     86       0.0213      1.00000
     87       0.0879      1.00000
     88       0.1759      1.00000
     89       0.2161      1.00000
     90       0.2195      1.00000
     91       0.2611      1.00000
     92       0.2823      1.00000
     93       0.3306      1.00000
     94       0.3390      1.00000
     95       0.5003      1.00000
     96       0.5993      1.00000
     97       0.6864      1.00000
     98       0.9711      1.00000
     99       1.0952      1.00000
    100       1.1465      1.00000
    101       1.1618      1.00000
    102       1.1876      1.00000
    103       1.3044      1.00000
    104       1.3655      1.00000
    105       1.3896      1.00000
    106       1.4336      1.00000
    107       1.4785      1.00000
    108       1.5038      1.00000
    109       1.5295      1.00000
    110       1.5615      1.00000
    111       1.7386      1.00000
    112       1.8010      1.00000
    113       1.8012      1.00000
    114       1.8129      1.00000
    115       1.8203      1.00000
    116       1.8574      1.00000
    117       1.8808      1.00000
    118       1.8829      1.00000
    119       1.9027      1.00000
    120       2.1136      1.00000
    121       2.2743      1.00000
    122       2.3064      1.00000
    123       2.3304      1.00000
    124       2.3403      1.00000
    125       2.3530      1.00000
    126       2.4527      1.00000
    127       2.4688      1.00000
    128       2.5122      1.00000
    129       2.5360      1.00000
    130       2.5785      1.00000
    131       2.5920      1.00000
    132       2.5988      1.00000
    133       2.5989      1.00000
    134       2.6459      1.00000
    135       2.6540      1.00000
    136       2.6585      1.00000
    137       2.7237      1.00000
    138       2.7762      1.00000
    139       2.8234      1.00000
    140       2.8605      1.00000
    141       2.9250      1.00000
    142       2.9528      1.00000
    143       2.9753      1.00000
    144       3.0331      1.00000
    145       3.0356      1.00000
    146       3.0955      1.00000
    147       3.1133      1.00000
    148       3.1267      1.00000
    149       3.1996      1.00000
    150       3.2354      1.00000
    151       3.2392      1.00000
    152       3.3351      1.00000
    153       3.3708      1.00000
    154       3.4034      1.00000
    155       3.4693      1.00000
    156       3.4788      1.00000
    157       3.5455      1.00000
    158       3.7016      1.00000
    159       3.8679      1.00000
    160       3.8971      1.00000
    161       4.0022      1.00000
    162       4.0045      1.00000
    163       4.0360      1.00000
    164       4.0801      1.00000
    165       4.0957      1.00000
    166       4.1316      1.00000
    167       4.1524      1.00000
    168       4.1652      1.00000
    169       4.2852      1.00000
    170       4.2903      1.00000
    171       4.3289      1.00000
    172       4.3653      1.00000
    173       4.7676      1.00000
    174       4.7800      1.00000
    175       4.8947      1.00000
    176       4.9265      1.00000
    177       5.1007      1.00000
    178       5.1567      1.00000
    179       5.2844      1.00000
    180       5.3141      1.00000
    181       5.3246      1.00000
    182       5.3640      1.00000
    183       5.3711      1.00000
    184       5.3951      1.00000
    185       5.4375      1.00000
    186       5.4443      1.00000
    187       5.4999      1.00000
    188       5.5036      1.00000
    189       5.5206      1.00000
    190       5.5329      1.00000
    191       5.5643      1.00000
    192       5.5806      1.00000
    193       5.5979      1.00000
    194       5.6148      1.00000
    195       5.6177      1.00000
    196       5.6351      1.00000
    197       5.6360      1.00000
    198       5.6505      1.00000
    199       5.6604      1.00000
    200       5.6682      1.00000
    201       5.6786      1.00000
    202       5.6857      1.00000
    203       5.6930      1.00000
    204       5.7150      1.00000
    205       5.7354      1.00000
    206       5.7593      1.00000
    207       5.7660      1.00000
    208       5.7684      1.00000
    209       5.7956      1.00000
    210       5.8136      1.00000
    211       5.8376      1.00000
    212       5.9179      1.00000
    213       5.9414      1.00000
    214       5.9774      1.00000
    215       5.9930      1.00000
    216       6.0608      1.00000
    217       6.1284      1.00000
    218       6.1598      1.00000
    219       6.1801      1.00000
    220       6.1883      1.00000
    221       6.2220      1.00000
    222       6.3111      1.00000
    223       6.3137      1.00000
    224       6.3532      1.00000
    225       6.6624      1.11666
    226       6.7814      0.94674
    227       6.8091      0.88093
    228       6.9394      0.40791
    229       7.1101      0.07189
    230       7.1539      0.04538
    231       7.1823      0.01539
    232       7.2304      0.00212
    233       7.2905     -0.00322
    234       7.3106     -0.00031
    235       7.3637     -0.00040
    236       7.4092     -0.00032
    237       7.4661      0.00000
    238       7.4973      0.00000
    239       7.5403      0.00000
    240       7.5621      0.00000
    241       7.6348      0.00000
    242       7.6408      0.00000
    243       7.6548      0.00000
    244       7.7109      0.00000
    245       7.9265      0.00000
    246       7.9339      0.00000
    247       7.9359      0.00000
    248       8.0218      0.00000
    249       8.0623      0.00000
    250       8.1524      0.00000
    251       8.1548      0.00000
    252       8.1697      0.00000
    253       8.2340      0.00000
    254       8.2751      0.00000
    255       8.3155      0.00000
    256       8.3833      0.00000
    257       9.3577      0.00000
    258       9.5997      0.00000
    259      10.0277      0.00000
    260      10.0744      0.00000
    261      10.1523      0.00000
    262      10.3308      0.00000
    263      10.4098      0.00000
    264      10.4741      0.00000
    265      10.5398      0.00000
    266      10.7134      0.00000
    267      11.0823      0.00000
    268      11.1733      0.00000
    269      11.2290      0.00000
    270      11.4122      0.00000
    271      11.4930      0.00000
    272      11.6143      0.00000
    273      11.6421      0.00000
    274      11.6476      0.00000
    275      11.8060      0.00000
    276      11.8756      0.00000
    277      11.9260      0.00000
    278      12.1150      0.00000
    279      12.1242      0.00000
    280      12.2069      0.00000
    281      12.4440      0.00000
    282      12.5079      0.00000
    283      12.6614      0.00000
    284      12.7637      0.00000
    285      12.8019      0.00000
    286      12.8102      0.00000
    287      12.8304      0.00000
    288      12.8842      0.00000
    289      12.8936      0.00000
    290      12.9127      0.00000
    291      12.9310      0.00000
    292      13.0428      0.00000
    293      13.0823      0.00000
    294      13.0939      0.00000
    295      13.1232      0.00000
    296      13.2629      0.00000
    297      13.2772      0.00000
    298      13.3076      0.00000
    299      13.3492      0.00000
    300      13.4071      0.00000
    301      13.4995      0.00000
    302      13.5337      0.00000
    303      13.5769      0.00000
    304      13.6545      0.00000
    305      13.6630      0.00000
    306      13.8469      0.00000
    307      13.8613      0.00000
    308      13.9232      0.00000
    309      13.9528      0.00000
    310      13.9692      0.00000
    311      14.0143      0.00000
    312      14.1499      0.00000
    313      14.1973      0.00000
    314      14.2449      0.00000
    315      14.3088      0.00000
    316      14.3159      0.00000
    317      14.3888      0.00000
    318      14.4137      0.00000
    319      14.5943      0.00000
    320      14.6574      0.00000
    321      14.6864      0.00000
    322      14.7606      0.00000
    323      14.8754      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6835      1.00000
      2     -51.6831      1.00000
      3     -51.6831      1.00000
      4     -51.6819      1.00000
      5     -51.6819      1.00000
      6     -51.6815      1.00000
      7     -51.6363      1.00000
      8     -51.6361      1.00000
      9     -51.6361      1.00000
     10     -51.6340      1.00000
     11     -51.6340      1.00000
     12     -51.6338      1.00000
     13     -51.6273      1.00000
     14     -51.6262      1.00000
     15     -51.6262      1.00000
     16     -51.6242      1.00000
     17     -51.6239      1.00000
     18     -51.6230      1.00000
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    304      13.8431      0.00000
    305      13.8431      0.00000
    306      14.1015      0.00000
    307      14.3848      0.00000
    308      14.3848      0.00000
    309      14.5343      0.00000
    310      14.5591      0.00000
    311      14.5591      0.00000
    312      14.6363      0.00000
    313      14.7041      0.00000
    314      14.7041      0.00000
    315      14.8052      0.00000
    316      14.8450      0.00000
    317      14.8450      0.00000
    318      14.8842      0.00000
    319      15.0558      0.00000
    320      15.0558      0.00000
    321      15.0820      0.00000
    322      15.1078      0.00000
    323      15.2195      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6863      1.00000
      2     -51.6858      1.00000
      3     -51.6858      1.00000
      4     -51.6847      1.00000
      5     -51.6847      1.00000
      6     -51.6842      1.00000
      7     -51.6391      1.00000
      8     -51.6389      1.00000
      9     -51.6389      1.00000
     10     -51.6367      1.00000
     11     -51.6367      1.00000
     12     -51.6365      1.00000
     13     -51.6236      1.00000
     14     -51.6202      1.00000
     15     -51.6202      1.00000
     16     -51.6181      1.00000
     17     -51.6165      1.00000
     18     -51.6165      1.00000
     19     -51.6155      1.00000
     20     -51.6151      1.00000
     21     -51.6150      1.00000
     22     -51.6150      1.00000
     23     -51.6140      1.00000
     24     -51.6140      1.00000
     25     -51.6137      1.00000
     26     -51.6137      1.00000
     27     -51.6133      1.00000
     28     -51.5937      1.00000
     29     -51.5937      1.00000
     30     -51.5923      1.00000
     31     -51.5855      1.00000
     32     -51.5850      1.00000
     33     -51.5850      1.00000
     34     -51.5525      1.00000
     35     -51.5518      1.00000
     36     -51.5518      1.00000
     37     -51.5462      1.00000
     38     -51.5462      1.00000
     39     -51.5452      1.00000
     40     -51.5452      1.00000
     41     -51.5452      1.00000
     42     -51.5419      1.00000
     43     -51.5313      1.00000
     44     -51.5313      1.00000
     45     -51.5313      1.00000
     46     -51.4355      1.00000
     47     -51.4355      1.00000
     48     -51.4354      1.00000
     49      -8.7812      1.00000
     50      -7.9440      1.00000
     51      -7.9136      1.00000
     52      -7.9136      1.00000
     53      -7.8773      1.00000
     54      -7.8773      1.00000
     55      -7.8286      1.00000
     56      -7.1843      1.00000
     57      -6.9425      1.00000
     58      -6.9425      1.00000
     59      -6.8895      1.00000
     60      -6.8589      1.00000
     61      -6.8589      1.00000
     62      -6.7724      1.00000
     63      -6.7724      1.00000
     64      -6.7474      1.00000
     65      -6.7253      1.00000
     66      -6.7253      1.00000
     67      -6.5318      1.00000
     68      -6.5133      1.00000
     69      -6.5133      1.00000
     70      -6.4617      1.00000
     71      -6.3458      1.00000
     72      -6.3458      1.00000
     73      -6.2063      1.00000
     74      -6.2063      1.00000
     75      -6.1799      1.00000
     76      -6.1332      1.00000
     77      -6.0080      1.00000
     78      -5.8909      1.00000
     79      -5.8909      1.00000
     80      -5.7772      1.00000
     81      -1.5743      1.00000
     82      -0.7741      1.00000
     83      -0.4020      1.00000
     84      -0.2319      1.00000
     85      -0.2319      1.00000
     86       0.0380      1.00000
     87       0.0380      1.00000
     88       0.0880      1.00000
     89       0.1341      1.00000
     90       0.1341      1.00000
     91       0.4121      1.00000
     92       0.4121      1.00000
     93       0.4846      1.00000
     94       0.5932      1.00000
     95       0.5932      1.00000
     96       0.8586      1.00000
     97       0.9579      1.00000
     98       0.9579      1.00000
     99       1.0263      1.00000
    100       1.0263      1.00000
    101       1.0459      1.00000
    102       1.1280      1.00000
    103       1.1670      1.00000
    104       1.1670      1.00000
    105       1.3812      1.00000
    106       1.6733      1.00000
    107       1.6733      1.00000
    108       1.8003      1.00000
    109       1.8003      1.00000
    110       1.8195      1.00000
    111       1.8504      1.00000
    112       1.9399      1.00000
    113       1.9399      1.00000
    114       1.9495      1.00000
    115       1.9495      1.00000
    116       1.9556      1.00000
    117       1.9750      1.00000
    118       1.9834      1.00000
    119       1.9834      1.00000
    120       2.0396      1.00000
    121       2.0506      1.00000
    122       2.0506      1.00000
    123       2.0795      1.00000
    124       2.1219      1.00000
    125       2.1219      1.00000
    126       2.1552      1.00000
    127       2.2306      1.00000
    128       2.2871      1.00000
    129       2.2871      1.00000
    130       2.3517      1.00000
    131       2.3517      1.00000
    132       2.4829      1.00000
    133       2.4829      1.00000
    134       2.5248      1.00000
    135       2.5248      1.00000
    136       2.8203      1.00000
    137       2.8692      1.00000
    138       2.8902      1.00000
    139       2.8902      1.00000
    140       2.9279      1.00000
    141       2.9759      1.00000
    142       2.9759      1.00000
    143       2.9792      1.00000
    144       3.0266      1.00000
    145       3.0266      1.00000
    146       3.0327      1.00000
    147       3.0594      1.00000
    148       3.0594      1.00000
    149       3.0904      1.00000
    150       3.0904      1.00000
    151       3.2247      1.00000
    152       3.2451      1.00000
    153       3.2451      1.00000
    154       3.2710      1.00000
    155       3.4143      1.00000
    156       3.4143      1.00000
    157       3.5550      1.00000
    158       3.6289      1.00000
    159       3.8629      1.00000
    160       3.9625      1.00000
    161       3.9625      1.00000
    162       4.0787      1.00000
    163       4.0787      1.00000
    164       4.1709      1.00000
    165       4.1989      1.00000
    166       4.1989      1.00000
    167       4.2352      1.00000
    168       4.4587      1.00000
    169       4.5090      1.00000
    170       4.5090      1.00000
    171       4.6802      1.00000
    172       4.7198      1.00000
    173       4.7198      1.00000
    174       4.7967      1.00000
    175       4.7967      1.00000
    176       4.9013      1.00000
    177       5.1178      1.00000
    178       5.1178      1.00000
    179       5.1612      1.00000
    180       5.1612      1.00000
    181       5.2210      1.00000
    182       5.2916      1.00000
    183       5.2957      1.00000
    184       5.2957      1.00000
    185       5.3452      1.00000
    186       5.5517      1.00000
    187       5.5873      1.00000
    188       5.5873      1.00000
    189       5.6200      1.00000
    190       5.6316      1.00000
    191       5.6322      1.00000
    192       5.6322      1.00000
    193       5.6330      1.00000
    194       5.6392      1.00000
    195       5.6392      1.00000
    196       5.6558      1.00000
    197       5.6558      1.00000
    198       5.6749      1.00000
    199       5.6756      1.00000
    200       5.6756      1.00000
    201       5.6979      1.00000
    202       5.7054      1.00000
    203       5.7054      1.00000
    204       5.7467      1.00000
    205       5.7467      1.00000
    206       5.7650      1.00000
    207       5.7707      1.00000
    208       5.8208      1.00000
    209       5.8208      1.00000
    210       5.8937      1.00000
    211       5.8937      1.00000
    212       5.9856      1.00000
    213       5.9892      1.00000
    214       5.9892      1.00000
    215       6.0902      1.00000
    216       6.1072      1.00000
    217       6.1072      1.00000
    218       6.1116      1.00000
    219       6.2455      1.00000
    220       6.2455      1.00000
    221       6.2793      1.00000
    222       6.3536      1.00000
    223       6.3567      1.00000
    224       6.3567      1.00000
    225       6.4378      1.14471
    226       6.5502      1.21183
    227       6.6152      1.18842
    228       6.6152      1.16391
    229       6.6380      0.86361
    230       6.6380      0.76877
    231       6.7385      0.48408
    232       6.7858      0.30243
    233       6.7858      0.24644
    234       6.9586      0.00488
    235       6.9586      0.00425
    236       6.9599      0.00312
    237       7.9837      0.00000
    238       7.9837      0.00000
    239       7.9922      0.00000
    240       8.0140      0.00000
    241       8.0140      0.00000
    242       8.0795      0.00000
    243       8.0875      0.00000
    244       8.0875      0.00000
    245       8.1042      0.00000
    246       8.1398      0.00000
    247       8.1858      0.00000
    248       8.1858      0.00000
    249       8.2175      0.00000
    250       8.2212      0.00000
    251       8.2212      0.00000
    252       8.3853      0.00000
    253       8.3853      0.00000
    254       8.4590      0.00000
    255       8.4590      0.00000
    256       8.4617      0.00000
    257       8.6146      0.00000
    258       9.0487      0.00000
    259       9.2749      0.00000
    260       9.2749      0.00000
    261       9.8069      0.00000
    262      10.8106      0.00000
    263      10.8106      0.00000
    264      10.8367      0.00000
    265      11.0385      0.00000
    266      11.0385      0.00000
    267      11.0737      0.00000
    268      11.2155      0.00000
    269      11.2155      0.00000
    270      11.4000      0.00000
    271      11.5089      0.00000
    272      11.5089      0.00000
    273      11.6647      0.00000
    274      11.6647      0.00000
    275      11.7659      0.00000
    276      11.8323      0.00000
    277      12.0037      0.00000
    278      12.1845      0.00000
    279      12.1845      0.00000
    280      12.2922      0.00000
    281      12.2922      0.00000
    282      12.3932      0.00000
    283      12.5630      0.00000
    284      12.6068      0.00000
    285      12.6068      0.00000
    286      12.6967      0.00000
    287      12.7610      0.00000
    288      12.7610      0.00000
    289      12.9218      0.00000
    290      12.9769      0.00000
    291      12.9769      0.00000
    292      12.9932      0.00000
    293      12.9932      0.00000
    294      13.0434      0.00000
    295      13.0646      0.00000
    296      13.0821      0.00000
    297      13.0821      0.00000
    298      13.1847      0.00000
    299      13.1847      0.00000
    300      13.3197      0.00000
    301      13.3197      0.00000
    302      13.3624      0.00000
    303      13.6252      0.00000
    304      13.6252      0.00000
    305      13.6835      0.00000
    306      13.7364      0.00000
    307      13.8737      0.00000
    308      13.8737      0.00000
    309      14.2645      0.00000
    310      14.2645      0.00000
    311      14.4816      0.00000
    312      14.4816      0.00000
    313      14.7199      0.00000
    314      14.7199      0.00000
    315      14.8051      0.00000
    316      14.8479      0.00000
    317      14.8859      0.00000
    318      14.9616      0.00000
    319      14.9616      0.00000
    320      14.9870      0.00000
    321      15.0663      0.00000
    322      15.1564      0.00000
    323      15.1564      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6863      1.00000
      2     -51.6858      1.00000
      3     -51.6858      1.00000
      4     -51.6847      1.00000
      5     -51.6847      1.00000
      6     -51.6842      1.00000
      7     -51.6390      1.00000
      8     -51.6389      1.00000
      9     -51.6389      1.00000
     10     -51.6367      1.00000
     11     -51.6367      1.00000
     12     -51.6365      1.00000
     13     -51.6236      1.00000
     14     -51.6202      1.00000
     15     -51.6202      1.00000
     16     -51.6181      1.00000
     17     -51.6166      1.00000
     18     -51.6166      1.00000
     19     -51.6157      1.00000
     20     -51.6152      1.00000
     21     -51.6148      1.00000
     22     -51.6146      1.00000
     23     -51.6141      1.00000
     24     -51.6140      1.00000
     25     -51.6138      1.00000
     26     -51.6137      1.00000
     27     -51.6134      1.00000
     28     -51.5937      1.00000
     29     -51.5937      1.00000
     30     -51.5923      1.00000
     31     -51.5855      1.00000
     32     -51.5850      1.00000
     33     -51.5850      1.00000
     34     -51.5525      1.00000
     35     -51.5518      1.00000
     36     -51.5518      1.00000
     37     -51.5462      1.00000
     38     -51.5462      1.00000
     39     -51.5452      1.00000
     40     -51.5452      1.00000
     41     -51.5452      1.00000
     42     -51.5419      1.00000
     43     -51.5313      1.00000
     44     -51.5313      1.00000
     45     -51.5313      1.00000
     46     -51.4355      1.00000
     47     -51.4355      1.00000
     48     -51.4355      1.00000
     49      -8.5534      1.00000
     50      -8.5123      1.00000
     51      -7.8840      1.00000
     52      -7.8801      1.00000
     53      -7.8478      1.00000
     54      -7.8439      1.00000
     55      -7.3558      1.00000
     56      -7.2955      1.00000
     57      -7.1628      1.00000
     58      -7.0888      1.00000
     59      -7.0860      1.00000
     60      -6.9379      1.00000
     61      -6.7354      1.00000
     62      -6.7190      1.00000
     63      -6.6879      1.00000
     64      -6.6373      1.00000
     65      -6.6255      1.00000
     66      -6.6070      1.00000
     67      -6.5721      1.00000
     68      -6.4632      1.00000
     69      -6.4383      1.00000
     70      -6.3715      1.00000
     71      -6.3513      1.00000
     72      -6.3417      1.00000
     73      -6.3064      1.00000
     74      -6.2980      1.00000
     75      -6.2662      1.00000
     76      -6.0484      1.00000
     77      -5.9726      1.00000
     78      -5.9304      1.00000
     79      -5.9124      1.00000
     80      -5.8289      1.00000
     81      -1.0486      1.00000
     82      -0.9870      1.00000
     83      -0.5578      1.00000
     84      -0.3802      1.00000
     85      -0.0773      1.00000
     86       0.0228      1.00000
     87       0.0894      1.00000
     88       0.1768      1.00000
     89       0.2170      1.00000
     90       0.2201      1.00000
     91       0.2619      1.00000
     92       0.2833      1.00000
     93       0.3310      1.00000
     94       0.3396      1.00000
     95       0.5011      1.00000
     96       0.6000      1.00000
     97       0.6872      1.00000
     98       0.9720      1.00000
     99       1.0964      1.00000
    100       1.1469      1.00000
    101       1.1628      1.00000
    102       1.1881      1.00000
    103       1.3052      1.00000
    104       1.3674      1.00000
    105       1.3904      1.00000
    106       1.4348      1.00000
    107       1.4794      1.00000
    108       1.5047      1.00000
    109       1.5306      1.00000
    110       1.5624      1.00000
    111       1.7392      1.00000
    112       1.8020      1.00000
    113       1.8030      1.00000
    114       1.8140      1.00000
    115       1.8221      1.00000
    116       1.8585      1.00000
    117       1.8822      1.00000
    118       1.8839      1.00000
    119       1.9034      1.00000
    120       2.1156      1.00000
    121       2.2756      1.00000
    122       2.3098      1.00000
    123       2.3321      1.00000
    124       2.3413      1.00000
    125       2.3569      1.00000
    126       2.4541      1.00000
    127       2.4704      1.00000
    128       2.5153      1.00000
    129       2.5371      1.00000
    130       2.5809      1.00000
    131       2.5956      1.00000
    132       2.5999      1.00000
    133       2.6022      1.00000
    134       2.6470      1.00000
    135       2.6584      1.00000
    136       2.6609      1.00000
    137       2.7253      1.00000
    138       2.7777      1.00000
    139       2.8274      1.00000
    140       2.8639      1.00000
    141       2.9274      1.00000
    142       2.9582      1.00000
    143       2.9776      1.00000
    144       3.0346      1.00000
    145       3.0395      1.00000
    146       3.0985      1.00000
    147       3.1142      1.00000
    148       3.1283      1.00000
    149       3.2010      1.00000
    150       3.2363      1.00000
    151       3.2422      1.00000
    152       3.3364      1.00000
    153       3.3733      1.00000
    154       3.4073      1.00000
    155       3.4709      1.00000
    156       3.4802      1.00000
    157       3.5476      1.00000
    158       3.7029      1.00000
    159       3.8691      1.00000
    160       3.8979      1.00000
    161       4.0034      1.00000
    162       4.0054      1.00000
    163       4.0375      1.00000
    164       4.0805      1.00000
    165       4.0973      1.00000
    166       4.1322      1.00000
    167       4.1550      1.00000
    168       4.1666      1.00000
    169       4.2880      1.00000
    170       4.2924      1.00000
    171       4.3312      1.00000
    172       4.3671      1.00000
    173       4.7705      1.00000
    174       4.7830      1.00000
    175       4.8972      1.00000
    176       4.9278      1.00000
    177       5.1038      1.00000
    178       5.1639      1.00000
    179       5.2869      1.00000
    180       5.3196      1.00000
    181       5.3273      1.00000
    182       5.3659      1.00000
    183       5.3779      1.00000
    184       5.3968      1.00000
    185       5.4401      1.00000
    186       5.4469      1.00000
    187       5.5020      1.00000
    188       5.5036      1.00000
    189       5.5214      1.00000
    190       5.5355      1.00000
    191       5.5683      1.00000
    192       5.5849      1.00000
    193       5.6003      1.00000
    194       5.6175      1.00000
    195       5.6211      1.00000
    196       5.6371      1.00000
    197       5.6448      1.00000
    198       5.6511      1.00000
    199       5.6656      1.00000
    200       5.6739      1.00000
    201       5.6823      1.00000
    202       5.6912      1.00000
    203       5.6989      1.00000
    204       5.7172      1.00000
    205       5.7396      1.00000
    206       5.7632      1.00000
    207       5.7712      1.00000
    208       5.7770      1.00000
    209       5.8010      1.00000
    210       5.8165      1.00000
    211       5.8411      1.00000
    212       5.9208      1.00000
    213       5.9433      1.00000
    214       5.9801      1.00000
    215       5.9977      1.00000
    216       6.0637      1.00000
    217       6.1311      1.00000
    218       6.1620      1.00000
    219       6.1848      1.00000
    220       6.1930      1.00000
    221       6.2252      1.00000
    222       6.3141      1.00000
    223       6.3173      1.00000
    224       6.3559      1.00000
    225       6.6680      1.10890
    226       6.7965      0.90530
    227       6.8181      0.84048
    228       6.9405      0.39663
    229       7.1169      0.06480
    230       7.1643      0.03839
    231       7.1864      0.01446
    232       7.2349      0.00151
    233       7.2982     -0.00381
    234       7.3258     -0.00032
    235       7.3683     -0.00037
    236       7.4138     -0.00029
    237       7.4716      0.00000
    238       7.5031      0.00000
    239       7.5459      0.00000
    240       7.5666      0.00000
    241       7.6370      0.00000
    242       7.6428      0.00000
    243       7.6583      0.00000
    244       7.7169      0.00000
    245       7.9325      0.00000
    246       7.9366      0.00000
    247       7.9399      0.00000
    248       8.0244      0.00000
    249       8.0776      0.00000
    250       8.1532      0.00000
    251       8.1618      0.00000
    252       8.1811      0.00000
    253       8.2361      0.00000
    254       8.2772      0.00000
    255       8.3163      0.00000
    256       8.3851      0.00000
    257       9.3607      0.00000
    258       9.6050      0.00000
    259      10.0298      0.00000
    260      10.0773      0.00000
    261      10.1555      0.00000
    262      10.3331      0.00000
    263      10.4116      0.00000
    264      10.4766      0.00000
    265      10.5420      0.00000
    266      10.7142      0.00000
    267      11.0871      0.00000
    268      11.1759      0.00000
    269      11.2310      0.00000
    270      11.4124      0.00000
    271      11.4953      0.00000
    272      11.6203      0.00000
    273      11.6436      0.00000
    274      11.6517      0.00000
    275      11.8076      0.00000
    276      11.8771      0.00000
    277      11.9277      0.00000
    278      12.1172      0.00000
    279      12.1268      0.00000
    280      12.2086      0.00000
    281      12.4461      0.00000
    282      12.5097      0.00000
    283      12.6640      0.00000
    284      12.7657      0.00000
    285      12.8036      0.00000
    286      12.8114      0.00000
    287      12.8321      0.00000
    288      12.8852      0.00000
    289      12.8942      0.00000
    290      12.9140      0.00000
    291      12.9322      0.00000
    292      13.0444      0.00000
    293      13.0839      0.00000
    294      13.0953      0.00000
    295      13.1249      0.00000
    296      13.2643      0.00000
    297      13.2785      0.00000
    298      13.3089      0.00000
    299      13.3512      0.00000
    300      13.4089      0.00000
    301      13.5007      0.00000
    302      13.5354      0.00000
    303      13.5782      0.00000
    304      13.6556      0.00000
    305      13.6644      0.00000
    306      13.8485      0.00000
    307      13.8623      0.00000
    308      13.9249      0.00000
    309      13.9536      0.00000
    310      13.9703      0.00000
    311      14.0161      0.00000
    312      14.1508      0.00000
    313      14.1981      0.00000
    314      14.2456      0.00000
    315      14.3101      0.00000
    316      14.3167      0.00000
    317      14.3900      0.00000
    318      14.4146      0.00000
    319      14.5951      0.00000
    320      14.6582      0.00000
    321      14.6874      0.00000
    322      14.7616      0.00000
    323      14.8762      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6862      1.00000
      2     -51.6858      1.00000
      3     -51.6858      1.00000
      4     -51.6847      1.00000
      5     -51.6846      1.00000
      6     -51.6842      1.00000
      7     -51.6390      1.00000
      8     -51.6389      1.00000
      9     -51.6389      1.00000
     10     -51.6367      1.00000
     11     -51.6367      1.00000
     12     -51.6365      1.00000
     13     -51.6236      1.00000
     14     -51.6202      1.00000
     15     -51.6202      1.00000
     16     -51.6181      1.00000
     17     -51.6166      1.00000
     18     -51.6166      1.00000
     19     -51.6157      1.00000
     20     -51.6152      1.00000
     21     -51.6148      1.00000
     22     -51.6146      1.00000
     23     -51.6141      1.00000
     24     -51.6140      1.00000
     25     -51.6138      1.00000
     26     -51.6137      1.00000
     27     -51.6134      1.00000
     28     -51.5937      1.00000
     29     -51.5937      1.00000
     30     -51.5923      1.00000
     31     -51.5855      1.00000
     32     -51.5850      1.00000
     33     -51.5850      1.00000
     34     -51.5525      1.00000
     35     -51.5518      1.00000
     36     -51.5518      1.00000
     37     -51.5462      1.00000
     38     -51.5462      1.00000
     39     -51.5452      1.00000
     40     -51.5452      1.00000
     41     -51.5452      1.00000
     42     -51.5419      1.00000
     43     -51.5313      1.00000
     44     -51.5313      1.00000
     45     -51.5313      1.00000
     46     -51.4355      1.00000
     47     -51.4355      1.00000
     48     -51.4355      1.00000
     49      -8.3647      1.00000
     50      -8.3234      1.00000
     51      -8.3109      1.00000
     52      -8.2796      1.00000
     53      -7.5759      1.00000
     54      -7.5409      1.00000
     55      -7.5085      1.00000
     56      -7.4573      1.00000
     57      -7.1055      1.00000
     58      -7.0990      1.00000
     59      -7.0544      1.00000
     60      -6.9170      1.00000
     61      -6.6472      1.00000
     62      -6.6445      1.00000
     63      -6.6146      1.00000
     64      -6.5994      1.00000
     65      -6.5766      1.00000
     66      -6.5611      1.00000
     67      -6.5257      1.00000
     68      -6.5178      1.00000
     69      -6.4703      1.00000
     70      -6.4191      1.00000
     71      -6.4164      1.00000
     72      -6.3680      1.00000
     73      -6.3659      1.00000
     74      -6.2894      1.00000
     75      -6.2663      1.00000
     76      -6.0188      1.00000
     77      -5.9968      1.00000
     78      -5.9763      1.00000
     79      -5.8768      1.00000
     80      -5.8683      1.00000
     81      -0.8158      1.00000
     82      -0.7266      1.00000
     83      -0.6745      1.00000
     84      -0.5118      1.00000
     85      -0.3344      1.00000
     86      -0.2919      1.00000
     87      -0.2190      1.00000
     88       0.1975      1.00000
     89       0.3102      1.00000
     90       0.3385      1.00000
     91       0.3668      1.00000
     92       0.4986      1.00000
     93       0.6324      1.00000
     94       0.6665      1.00000
     95       0.6879      1.00000
     96       0.7203      1.00000
     97       0.8083      1.00000
     98       0.9032      1.00000
     99       0.9291      1.00000
    100       0.9557      1.00000
    101       1.1149      1.00000
    102       1.1250      1.00000
    103       1.1498      1.00000
    104       1.1728      1.00000
    105       1.2087      1.00000
    106       1.2397      1.00000
    107       1.2432      1.00000
    108       1.2486      1.00000
    109       1.3187      1.00000
    110       1.3846      1.00000
    111       1.4837      1.00000
    112       1.5897      1.00000
    113       1.8629      1.00000
    114       1.9314      1.00000
    115       1.9661      1.00000
    116       1.9921      1.00000
    117       2.0091      1.00000
    118       2.0360      1.00000
    119       2.1064      1.00000
    120       2.1595      1.00000
    121       2.2852      1.00000
    122       2.2976      1.00000
    123       2.3360      1.00000
    124       2.4581      1.00000
    125       2.5006      1.00000
    126       2.5164      1.00000
    127       2.5597      1.00000
    128       2.5895      1.00000
    129       2.6394      1.00000
    130       2.6564      1.00000
    131       2.6743      1.00000
    132       2.7108      1.00000
    133       2.7208      1.00000
    134       2.7254      1.00000
    135       2.7291      1.00000
    136       2.7368      1.00000
    137       2.7783      1.00000
    138       2.7818      1.00000
    139       2.7966      1.00000
    140       2.8085      1.00000
    141       2.8373      1.00000
    142       2.8560      1.00000
    143       2.8912      1.00000
    144       2.9060      1.00000
    145       2.9305      1.00000
    146       3.0282      1.00000
    147       3.0456      1.00000
    148       3.0802      1.00000
    149       3.0803      1.00000
    150       3.1594      1.00000
    151       3.2112      1.00000
    152       3.2837      1.00000
    153       3.3409      1.00000
    154       3.3783      1.00000
    155       3.4326      1.00000
    156       3.6413      1.00000
    157       3.7397      1.00000
    158       3.8434      1.00000
    159       3.8653      1.00000
    160       3.9347      1.00000
    161       3.9695      1.00000
    162       4.0077      1.00000
    163       4.0791      1.00000
    164       4.1012      1.00000
    165       4.1296      1.00000
    166       4.1628      1.00000
    167       4.1925      1.00000
    168       4.2045      1.00000
    169       4.2818      1.00000
    170       4.3286      1.00000
    171       4.3997      1.00000
    172       4.4022      1.00000
    173       4.8392      1.00000
    174       4.8972      1.00000
    175       4.9364      1.00000
    176       4.9395      1.00000
    177       5.2007      1.00000
    178       5.2188      1.00000
    179       5.2360      1.00000
    180       5.2486      1.00000
    181       5.2806      1.00000
    182       5.3233      1.00000
    183       5.4028      1.00000
    184       5.4101      1.00000
    185       5.4270      1.00000
    186       5.4421      1.00000
    187       5.4635      1.00000
    188       5.4776      1.00000
    189       5.5514      1.00000
    190       5.5519      1.00000
    191       5.5846      1.00000
    192       5.6005      1.00000
    193       5.6005      1.00000
    194       5.6182      1.00000
    195       5.6430      1.00000
    196       5.6434      1.00000
    197       5.6468      1.00000
    198       5.6588      1.00000
    199       5.6639      1.00000
    200       5.6731      1.00000
    201       5.6784      1.00000
    202       5.6800      1.00000
    203       5.6947      1.00000
    204       5.7110      1.00000
    205       5.7136      1.00000
    206       5.7278      1.00000
    207       5.7309      1.00000
    208       5.7426      1.00000
    209       5.8101      1.00000
    210       5.8502      1.00000
    211       5.8982      1.00000
    212       5.9116      1.00000
    213       5.9162      1.00000
    214       5.9371      1.00000
    215       5.9491      1.00000
    216       5.9762      1.00000
    217       5.9818      1.00000
    218       5.9920      1.00000
    219       6.0244      1.00000
    220       6.0344      1.00000
    221       6.2133      1.00000
    222       6.2278      1.00000
    223       6.2943      1.00000
    224       6.3521      1.00000
    225       7.0775      0.51403
    226       7.1820      0.13019
    227       7.2072      0.05674
    228       7.2866     -0.06805
    229       7.2867     -0.01990
    230       7.2915     -0.01280
    231       7.3431     -0.02248
    232       7.3735     -0.01659
    233       7.4088     -0.01309
    234       7.4454     -0.00065
    235       7.4517     -0.00050
    236       7.5001     -0.00037
    237       7.5512      0.00000
    238       7.6047      0.00000
    239       7.6144      0.00000
    240       7.6372      0.00000
    241       7.6602      0.00000
    242       7.6738      0.00000
    243       7.7044      0.00000
    244       7.7073      0.00000
    245       7.7141      0.00000
    246       7.7407      0.00000
    247       7.7544      0.00000
    248       7.7981      0.00000
    249       7.8329      0.00000
    250       7.8364      0.00000
    251       7.8704      0.00000
    252       7.9624      0.00000
    253       8.0811      0.00000
    254       8.1634      0.00000
    255       8.2096      0.00000
    256       8.2583      0.00000
    257       9.5104      0.00000
    258      10.0134      0.00000
    259      10.0646      0.00000
    260      10.0960      0.00000
    261      10.3442      0.00000
    262      10.3720      0.00000
    263      10.4757      0.00000
    264      10.5533      0.00000
    265      10.6186      0.00000
    266      10.6903      0.00000
    267      10.7347      0.00000
    268      10.8560      0.00000
    269      10.9483      0.00000
    270      10.9863      0.00000
    271      11.0906      0.00000
    272      11.1238      0.00000
    273      11.3287      0.00000
    274      11.4548      0.00000
    275      11.6115      0.00000
    276      11.7685      0.00000
    277      11.9631      0.00000
    278      12.0122      0.00000
    279      12.0787      0.00000
    280      12.1781      0.00000
    281      12.2898      0.00000
    282      12.3777      0.00000
    283      12.5370      0.00000
    284      12.5985      0.00000
    285      12.7209      0.00000
    286      12.7902      0.00000
    287      12.8213      0.00000
    288      12.8531      0.00000
    289      12.8717      0.00000
    290      12.9877      0.00000
    291      12.9978      0.00000
    292      13.1102      0.00000
    293      13.1473      0.00000
    294      13.1832      0.00000
    295      13.2546      0.00000
    296      13.3141      0.00000
    297      13.3301      0.00000
    298      13.3822      0.00000
    299      13.3908      0.00000
    300      13.4406      0.00000
    301      13.4423      0.00000
    302      13.5397      0.00000
    303      13.5704      0.00000
    304      13.6180      0.00000
    305      13.6772      0.00000
    306      13.7070      0.00000
    307      13.7555      0.00000
    308      13.7962      0.00000
    309      13.8424      0.00000
    310      13.8591      0.00000
    311      14.0192      0.00000
    312      14.0478      0.00000
    313      14.2671      0.00000
    314      14.3264      0.00000
    315      14.3856      0.00000
    316      14.5697      0.00000
    317      14.5784      0.00000
    318      14.6208      0.00000
    319      14.7450      0.00000
    320      14.8846      0.00000
    321      14.9815      0.00000
    322      15.0541      0.00000
    323      15.0825      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6862      1.00000
      2     -51.6858      1.00000
      3     -51.6858      1.00000
      4     -51.6846      1.00000
      5     -51.6846      1.00000
      6     -51.6842      1.00000
      7     -51.6391      1.00000
      8     -51.6389      1.00000
      9     -51.6389      1.00000
     10     -51.6367      1.00000
     11     -51.6367      1.00000
     12     -51.6365      1.00000
     13     -51.6236      1.00000
     14     -51.6202      1.00000
     15     -51.6202      1.00000
     16     -51.6181      1.00000
     17     -51.6166      1.00000
     18     -51.6166      1.00000
     19     -51.6155      1.00000
     20     -51.6151      1.00000
     21     -51.6150      1.00000
     22     -51.6150      1.00000
     23     -51.6140      1.00000
     24     -51.6140      1.00000
     25     -51.6137      1.00000
     26     -51.6137      1.00000
     27     -51.6134      1.00000
     28     -51.5937      1.00000
     29     -51.5937      1.00000
     30     -51.5923      1.00000
     31     -51.5855      1.00000
     32     -51.5850      1.00000
     33     -51.5850      1.00000
     34     -51.5525      1.00000
     35     -51.5518      1.00000
     36     -51.5518      1.00000
     37     -51.5462      1.00000
     38     -51.5462      1.00000
     39     -51.5453      1.00000
     40     -51.5452      1.00000
     41     -51.5452      1.00000
     42     -51.5419      1.00000
     43     -51.5313      1.00000
     44     -51.5313      1.00000
     45     -51.5313      1.00000
     46     -51.4355      1.00000
     47     -51.4355      1.00000
     48     -51.4355      1.00000
     49      -8.2815      1.00000
     50      -8.2566      1.00000
     51      -8.2493      1.00000
     52      -8.2493      1.00000
     53      -7.7860      1.00000
     54      -7.7860      1.00000
     55      -7.7692      1.00000
     56      -7.5680      1.00000
     57      -6.8387      1.00000
     58      -6.8387      1.00000
     59      -6.8012      1.00000
     60      -6.7678      1.00000
     61      -6.6105      1.00000
     62      -6.6105      1.00000
     63      -6.5691      1.00000
     64      -6.5691      1.00000
     65      -6.5608      1.00000
     66      -6.5560      1.00000
     67      -6.5560      1.00000
     68      -6.5153      1.00000
     69      -6.4863      1.00000
     70      -6.4863      1.00000
     71      -6.4324      1.00000
     72      -6.4324      1.00000
     73      -6.3836      1.00000
     74      -6.3836      1.00000
     75      -6.3649      1.00000
     76      -6.0603      1.00000
     77      -5.9934      1.00000
     78      -5.9934      1.00000
     79      -5.9155      1.00000
     80      -5.8861      1.00000
     81      -0.7654      1.00000
     82      -0.6348      1.00000
     83      -0.6348      1.00000
     84      -0.4840      1.00000
     85      -0.3945      1.00000
     86      -0.3945      1.00000
     87      -0.1899      1.00000
     88       0.3372      1.00000
     89       0.3425      1.00000
     90       0.3425      1.00000
     91       0.4604      1.00000
     92       0.4886      1.00000
     93       0.4886      1.00000
     94       0.5406      1.00000
     95       0.5538      1.00000
     96       0.5538      1.00000
     97       0.8318      1.00000
     98       0.9503      1.00000
     99       0.9503      1.00000
    100       0.9927      1.00000
    101       1.0252      1.00000
    102       1.0252      1.00000
    103       1.0903      1.00000
    104       1.0903      1.00000
    105       1.1340      1.00000
    106       1.1340      1.00000
    107       1.3779      1.00000
    108       1.4739      1.00000
    109       1.6822      1.00000
    110       1.6822      1.00000
    111       1.8115      1.00000
    112       1.8416      1.00000
    113       1.8687      1.00000
    114       1.8687      1.00000
    115       1.9027      1.00000
    116       1.9363      1.00000
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    118       1.9843      1.00000
    119       1.9843      1.00000
    120       2.0108      1.00000
    121       2.3131      1.00000
    122       2.3589      1.00000
    123       2.3589      1.00000
    124       2.4240      1.00000
    125       2.4240      1.00000
    126       2.4266      1.00000
    127       2.5276      1.00000
    128       2.5276      1.00000
    129       2.5363      1.00000
    130       2.5421      1.00000
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    132       2.5521      1.00000
    133       2.5930      1.00000
    134       2.5930      1.00000
    135       2.6271      1.00000
    136       2.6271      1.00000
    137       2.6329      1.00000
    138       2.7714      1.00000
    139       2.7714      1.00000
    140       2.7742      1.00000
    141       2.7865      1.00000
    142       2.8528      1.00000
    143       2.8787      1.00000
    144       2.8787      1.00000
    145       2.9278      1.00000
    146       2.9278      1.00000
    147       3.0475      1.00000
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    149       3.0600      1.00000
    150       3.0755      1.00000
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    152       3.1239      1.00000
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    155       3.4506      1.00000
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    162       4.0577      1.00000
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    174       4.9667      1.00000
    175       4.9804      1.00000
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    177       5.1589      1.00000
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    180       5.2121      1.00000
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    182       5.2233      1.00000
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    184       5.2282      1.00000
    185       5.3312      1.00000
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    187       5.3811      1.00000
    188       5.4627      1.00000
    189       5.5208      1.00000
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    191       5.5265      1.00000
    192       5.5302      1.00000
    193       5.5758      1.00000
    194       5.5758      1.00000
    195       5.6244      1.00000
    196       5.6244      1.00000
    197       5.6286      1.00000
    198       5.6286      1.00000
    199       5.6305      1.00000
    200       5.6517      1.00000
    201       5.6699      1.00000
    202       5.6699      1.00000
    203       5.6745      1.00000
    204       5.6751      1.00000
    205       5.7628      1.00000
    206       5.7628      1.00000
    207       5.7871      1.00000
    208       5.7871      1.00000
    209       5.7901      1.00000
    210       5.8726      1.00000
    211       5.9006      1.00000
    212       5.9179      1.00000
    213       5.9179      1.00000
    214       5.9424      1.00000
    215       5.9424      1.00000
    216       5.9801      1.00000
    217       5.9872      1.00000
    218       5.9872      1.00000
    219       6.0023      1.00000
    220       6.0023      1.00000
    221       6.0336      1.00000
    222       6.0336      1.00000
    223       6.0552      1.00000
    224       6.1054      1.00000
    225       7.1329      0.29911
    226       7.1389      0.15815
    227       7.1389      0.12335
    228       7.3085     -0.05218
    229       7.3085     -0.02454
    230       7.3311     -0.02411
    231       7.3466     -0.02434
    232       7.4026     -0.02209
    233       7.4026     -0.01524
    234       7.4831     -0.00088
    235       7.4831     -0.00072
    236       7.5270     -0.00053
    237       7.5270      0.00000
    238       7.5581      0.00000
    239       7.6082      0.00000
    240       7.6082      0.00000
    241       7.6376      0.00000
    242       7.7165      0.00000
    243       7.7165      0.00000
    244       7.7632      0.00000
    245       7.8716      0.00000
    246       7.8838      0.00000
    247       7.8838      0.00000
    248       7.9634      0.00000
    249       8.1390      0.00000
    250       8.1390      0.00000
    251       8.1446      0.00000
    252       8.2149      0.00000
    253       8.2149      0.00000
    254       8.3098      0.00000
    255       8.3346      0.00000
    256       8.3346      0.00000
    257       8.9267      0.00000
    258       9.6214      0.00000
    259       9.6214      0.00000
    260       9.8238      0.00000
    261       9.9291      0.00000
    262      10.2363      0.00000
    263      10.2363      0.00000
    264      10.2863      0.00000
    265      10.3267      0.00000
    266      10.3289      0.00000
    267      10.3289      0.00000
    268      10.7882      0.00000
    269      10.7882      0.00000
    270      10.9519      0.00000
    271      10.9519      0.00000
    272      11.1119      0.00000
    273      11.3512      0.00000
    274      11.3512      0.00000
    275      11.5890      0.00000
    276      11.7130      0.00000
    277      11.7130      0.00000
    278      11.7545      0.00000
    279      11.7769      0.00000
    280      12.0293      0.00000
    281      12.0525      0.00000
    282      12.0525      0.00000
    283      12.0794      0.00000
    284      12.0794      0.00000
    285      12.2328      0.00000
    286      12.4380      0.00000
    287      12.5663      0.00000
    288      12.5663      0.00000
    289      12.6948      0.00000
    290      12.8339      0.00000
    291      12.8339      0.00000
    292      13.2760      0.00000
    293      13.2760      0.00000
    294      13.4330      0.00000
    295      13.4923      0.00000
    296      13.5324      0.00000
    297      13.5324      0.00000
    298      13.5569      0.00000
    299      13.6585      0.00000
    300      13.6656      0.00000
    301      13.6656      0.00000
    302      13.7932      0.00000
    303      13.7932      0.00000
    304      13.8452      0.00000
    305      13.8452      0.00000
    306      14.1042      0.00000
    307      14.3858      0.00000
    308      14.3858      0.00000
    309      14.5351      0.00000
    310      14.5601      0.00000
    311      14.5601      0.00000
    312      14.6375      0.00000
    313      14.7052      0.00000
    314      14.7052      0.00000
    315      14.8063      0.00000
    316      14.8465      0.00000
    317      14.8465      0.00000
    318      14.8851      0.00000
    319      15.0567      0.00000
    320      15.0567      0.00000
    321      15.0835      0.00000
    322      15.1090      0.00000
    323      15.2205      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
  3.685  -1.026   0.002   0.002  -0.004  -0.000  -0.000   0.000
 -1.026   0.341  -0.000  -0.000   0.002  -0.000  -0.000  -0.000
  0.002  -0.000   1.213   0.001  -0.008  -0.086  -0.000   0.000
  0.002  -0.000   0.001   1.213  -0.008  -0.000  -0.086   0.000
 -0.004   0.002  -0.008  -0.008   1.231   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
  0.002  -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        0.387   0.361   0.000   0.748
    2        0.387   0.362   0.000   0.749
    3        0.386   0.360   0.000   0.746
    4        0.387   0.361   0.000   0.748
    5        0.387   0.362   0.000   0.749
    6        0.386   0.361   0.000   0.748
    7        0.417   0.322   0.000   0.739
    8        0.421   6.528   7.380  14.330
    9        0.418   6.519   7.394  14.332
   10        0.419   6.523   7.395  14.337
   11        0.413   6.512   7.432  14.357
   12        0.410   6.494   7.489  14.393
   13        0.418   6.519   7.385  14.323
   14        0.420   6.527   7.449  14.397
   15        0.417   6.519   7.467  14.403
   16        0.419   6.522   7.402  14.344
   17        0.420   6.528   7.464  14.412
   18        0.421   6.528   7.362  14.311
   19        0.409   6.495   7.413  14.318
   20        0.421   6.528   7.397  14.346
   21        0.421   6.528   7.431  14.380
   22        0.419   6.521   7.462  14.401
   23        0.408   6.499   7.376  14.283
   24        1.333   2.389   0.000   3.722
   25        1.327   2.386   0.000   3.714
   26        1.354   2.307   0.000   3.661
   27        1.327   2.380   0.000   3.707
   28        1.334   2.387   0.000   3.721
   29        1.327   2.385   0.000   3.712
   30        1.331   2.396   0.000   3.728
   31        1.360   2.295   0.000   3.655
   32        1.328   2.388   0.000   3.717
   33        1.326   2.387   0.000   3.713
   34        1.328   2.386   0.000   3.714
   35        1.328   2.388   0.000   3.716
   36        1.329   2.377   0.000   3.706
   37        1.356   2.295   0.000   3.651
   38        1.330   2.388   0.000   3.718
   39        1.326   2.382   0.000   3.708
   40        1.329   2.380   0.000   3.710
   41        1.327   2.388   0.000   3.716
   42        1.328   2.386   0.000   3.715
   43        1.357   2.305   0.000   3.662
   44        1.329   2.387   0.000   3.716
   45        1.327   2.384   0.000   3.712
   46        1.329   2.388   0.000   3.717
   47        1.327   2.388   0.000   3.715
   48        1.329   2.389   0.000   3.718
   49        1.328   2.385   0.000   3.713
   50        1.329   2.382   0.000   3.711
   51        1.328   2.385   0.000   3.713
   52        1.354   2.298   0.000   3.652
   53        1.329   2.386   0.000   3.714
   54        1.326   2.389   0.000   3.716
   55        1.327   2.387   0.000   3.714
--------------------------------------------------
tot         52.062 182.708 118.700 353.470
 


 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   0.001
    5        0.000   0.000   0.000   0.001
    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   0.004   0.004
   10       -0.000   0.000   0.005   0.005
   11        0.000   0.000   0.039   0.039
   12        0.000   0.000   0.013   0.013
   13       -0.000   0.000   0.006   0.006
   14       -0.000  -0.000  -0.003  -0.003
   15       -0.000   0.000   0.008   0.008
   16       -0.000   0.000   0.003   0.003
   17       -0.000  -0.000  -0.003  -0.003
   18       -0.000   0.000  -0.002  -0.002
   19        0.000   0.000   0.010   0.010
   20       -0.000  -0.000  -0.002  -0.002
   21       -0.000  -0.000  -0.002  -0.002
   22       -0.000   0.000   0.007   0.007
   23        0.000   0.000   0.014   0.014
   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  -0.001   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.001  -0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000  -0.001   0.000  -0.001
   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  -0.001   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          0.005  -0.002   0.094   0.098
 
    CHARGE:  cpu time    0.6811: real time    0.6844
    FORLOC:  cpu time    0.0530: real time    0.0532
    FORNL :  cpu time    3.6909: real time    3.7101
    STRESS:  cpu time   11.1988: real time   11.2572
    FORCOR:  cpu time    0.3250: real time    0.3263
    FORHAR:  cpu time    0.0810: real time    0.0814
    MIXING:  cpu time    0.0108: real time    0.0109
    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   -9865.78669 -9865.78669 -9865.78669   155.61861  -155.61861   155.61861
  Hartree  7611.27630  7611.27630  7611.27630    93.08301   -93.08301    93.08301
  E(xc)   -2320.43174 -2320.43174 -2320.43174     0.03990    -0.03990     0.03990
  Local   -5126.69149 -5126.69149 -5126.69149  -244.77316   244.77316  -244.77316
  n-local  1922.98818  1927.06544  1931.75776     1.46355    -1.27365     1.35927
  augment  1768.55748  1768.55748  1768.55748    -0.35607     0.35607    -0.35607
  Kinetic  4720.23149  4740.85326  4748.68822    -5.00539     5.88431    -5.21272
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.69243     0.69243     0.69243    -0.38969     0.38969    -0.38969
  in kB       1.25286     1.25286     1.25286    -0.70510     0.70510    -0.70510
  external pressure =        1.25 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
 -----------------------------------------------------------------------------------------------
   -.168E+01 -.169E+01 -.169E+01   0.168E+01 0.169E+01 0.169E+01   0.279E-01 -.356E-02 -.356E-02   -.541E-02 -.304E-02 -.304E-02
   0.250E+01 0.215E+01 0.215E+01   -.277E+01 -.237E+01 -.237E+01   0.256E+00 0.259E+00 0.259E+00   0.435E-02 0.234E-02 0.234E-02
   0.169E+01 -.169E+01 0.168E+01   -.169E+01 0.169E+01 -.168E+01   0.356E-02 -.356E-02 -.279E-01   0.304E-02 -.304E-02 0.541E-02
   0.169E+01 0.168E+01 -.169E+01   -.169E+01 -.168E+01 0.169E+01   0.356E-02 -.279E-01 -.356E-02   0.304E-02 0.541E-02 -.304E-02
   -.215E+01 -.250E+01 0.215E+01   0.237E+01 0.277E+01 -.237E+01   -.259E+00 -.256E+00 0.259E+00   -.234E-02 -.435E-02 0.234E-02
   -.215E+01 0.215E+01 -.250E+01   0.237E+01 -.237E+01 0.277E+01   -.259E+00 0.259E+00 -.256E+00   -.234E-02 0.234E-02 -.435E-02
   -.924E+01 0.924E+01 0.924E+01   0.103E+02 -.103E+02 -.103E+02   -.130E+01 0.130E+01 0.130E+01   -.402E-03 0.402E-03 0.402E-03
   0.214E+02 0.215E+02 0.143E+02   -.215E+02 -.194E+02 -.147E+02   0.896E-01 -.209E+01 0.355E+00   -.313E-02 -.134E-01 0.106E-01
   -.391E+02 -.158E+02 0.391E+02   0.393E+02 0.133E+02 -.393E+02   -.171E+00 0.252E+01 0.171E+00   -.279E-01 0.118E-02 0.279E-01
   0.231E+02 -.231E+02 0.101E+02   -.230E+02 0.230E+02 -.757E+01   -.675E-01 0.675E-01 -.256E+01   0.284E-01 -.284E-01 -.886E-02
   -.242E+01 0.242E+01 0.242E+01   0.230E+01 -.230E+01 -.230E+01   0.132E+00 -.132E+00 -.132E+00   0.228E-02 -.228E-02 -.228E-02
   0.288E+02 -.288E+02 -.174E+02   -.288E+02 0.288E+02 0.148E+02   -.166E-01 0.166E-01 0.258E+01   -.169E-02 0.169E-02 -.324E-02
   -.391E+02 0.391E+02 -.158E+02   0.393E+02 -.393E+02 0.133E+02   -.171E+00 0.171E+00 0.252E+01   -.279E-01 0.279E-01 0.118E-02
   -.215E+02 -.214E+02 0.143E+02   0.194E+02 0.215E+02 -.147E+02   0.209E+01 -.896E-01 0.355E+00   0.134E-01 0.313E-02 0.106E-01
   0.158E+02 0.391E+02 0.391E+02   -.133E+02 -.393E+02 -.393E+02   -.252E+01 0.171E+00 0.171E+00   -.118E-02 0.279E-01 0.279E-01
   0.231E+02 0.101E+02 -.231E+02   -.230E+02 -.757E+01 0.230E+02   -.675E-01 -.256E+01 0.675E-01   0.284E-01 -.886E-02 -.284E-01
   -.215E+02 0.143E+02 -.214E+02   0.194E+02 -.147E+02 0.215E+02   0.209E+01 0.355E+00 -.896E-01   0.134E-01 0.106E-01 0.313E-02
   0.214E+02 0.143E+02 0.215E+02   -.215E+02 -.147E+02 -.194E+02   0.896E-01 0.355E+00 -.209E+01   -.313E-02 0.106E-01 -.134E-01
   0.288E+02 -.174E+02 -.288E+02   -.288E+02 0.148E+02 0.288E+02   -.166E-01 0.258E+01 0.166E-01   -.169E-02 -.324E-02 0.169E-02
   -.143E+02 -.214E+02 0.215E+02   0.147E+02 0.215E+02 -.194E+02   -.355E+00 -.896E-01 -.209E+01   -.106E-01 0.313E-02 -.134E-01
   -.143E+02 0.215E+02 -.214E+02   0.147E+02 -.194E+02 0.215E+02   -.355E+00 -.209E+01 -.896E-01   -.106E-01 -.134E-01 0.313E-02
   -.101E+02 -.231E+02 -.231E+02   0.757E+01 0.230E+02 0.230E+02   0.256E+01 0.675E-01 0.675E-01   0.886E-02 -.284E-01 -.284E-01
   0.174E+02 -.288E+02 -.288E+02   -.148E+02 0.288E+02 0.288E+02   -.258E+01 0.166E-01 0.166E-01   0.324E-02 0.169E-02 0.169E-02
   -.193E+03 -.172E+03 0.193E+03   0.194E+03 0.172E+03 -.194E+03   -.954E+00 0.120E+00 0.954E+00   -.405E-02 0.890E-02 0.405E-02
   0.191E+03 -.191E+03 0.198E+03   -.191E+03 0.191E+03 -.197E+03   0.924E-01 -.924E-01 -.292E+00   0.324E-02 -.324E-02 0.932E-02
   0.215E+03 -.215E+03 -.215E+03   -.218E+03 0.218E+03 0.218E+03   0.285E+01 -.285E+01 -.285E+01   0.114E-01 -.114E-01 -.114E-01
   -.198E+03 -.191E+03 -.191E+03   0.197E+03 0.191E+03 0.191E+03   0.292E+00 -.924E-01 -.924E-01   -.932E-02 -.324E-02 -.324E-02
   -.193E+03 0.193E+03 -.172E+03   0.194E+03 -.194E+03 0.172E+03   -.954E+00 0.954E+00 0.120E+00   -.405E-02 0.405E-02 0.890E-02
   0.191E+03 0.198E+03 -.191E+03   -.191E+03 -.197E+03 0.191E+03   0.924E-01 -.292E+00 -.924E-01   0.324E-02 0.932E-02 -.324E-02
   0.172E+03 0.193E+03 0.193E+03   -.172E+03 -.194E+03 -.194E+03   -.120E+00 0.954E+00 0.954E+00   -.890E-02 0.405E-02 0.405E-02
   -.221E+03 0.221E+03 0.221E+03   0.224E+03 -.224E+03 -.224E+03   -.340E+01 0.340E+01 0.340E+01   -.119E-01 0.119E-01 0.119E-01
   -.178E+03 -.174E+03 0.191E+03   0.178E+03 0.174E+03 -.190E+03   -.703E-01 0.379E-01 -.273E+00   -.811E-02 0.177E-01 0.883E-03
   -.186E+03 -.194E+03 -.191E+03   0.186E+03 0.194E+03 0.191E+03   -.127E-01 0.382E-02 0.183E+00   0.172E-01 -.313E-02 -.587E-02
   -.178E+03 0.191E+03 -.174E+03   0.178E+03 -.190E+03 0.174E+03   -.703E-01 -.273E+00 0.379E-01   -.811E-02 0.883E-03 0.177E-01
   -.187E+03 0.194E+03 0.187E+03   0.187E+03 -.193E+03 -.187E+03   -.190E+00 -.674E+00 0.190E+00   0.746E-02 0.108E-01 -.746E-02
   0.196E+03 0.195E+03 0.195E+03   -.195E+03 -.195E+03 -.195E+03   -.236E+00 0.602E-01 0.602E-01   0.105E-01 0.391E-03 0.391E-03
   0.218E+03 0.203E+03 -.218E+03   -.221E+03 -.205E+03 0.221E+03   0.322E+01 0.228E+01 -.322E+01   0.149E-02 -.942E-02 -.149E-02
   0.189E+03 -.179E+03 -.179E+03   -.189E+03 0.179E+03 0.179E+03   -.542E+00 -.694E-01 -.694E-01   0.121E-01 0.725E-02 0.725E-02
   0.191E+03 -.194E+03 0.186E+03   -.191E+03 0.194E+03 -.186E+03   -.183E+00 0.382E-02 0.127E-01   0.587E-02 -.313E-02 -.172E-01
   -.195E+03 -.196E+03 0.195E+03   0.195E+03 0.195E+03 -.195E+03   -.602E-01 0.236E+00 0.602E-01   -.391E-03 -.105E-01 0.391E-03
   -.187E+03 0.187E+03 0.194E+03   0.187E+03 -.187E+03 -.193E+03   -.190E+00 0.190E+00 -.674E+00   0.746E-02 -.746E-02 0.108E-01
   0.174E+03 0.178E+03 0.191E+03   -.174E+03 -.178E+03 -.190E+03   -.379E-01 0.703E-01 -.273E+00   -.177E-01 0.811E-02 0.883E-03
   0.218E+03 -.218E+03 0.203E+03   -.221E+03 0.221E+03 -.205E+03   0.322E+01 -.322E+01 0.228E+01   0.149E-02 -.149E-02 -.942E-02
   0.179E+03 -.189E+03 -.179E+03   -.179E+03 0.189E+03 0.179E+03   0.694E-01 0.542E+00 -.694E-01   -.725E-02 -.121E-01 0.725E-02
   0.191E+03 0.186E+03 -.194E+03   -.191E+03 -.186E+03 0.194E+03   -.183E+00 0.127E-01 0.382E-02   0.587E-02 -.172E-01 -.313E-02
   -.191E+03 0.178E+03 -.174E+03   0.190E+03 -.178E+03 0.174E+03   0.273E+00 0.703E-01 0.379E-01   -.883E-03 0.811E-02 0.177E-01
   -.186E+03 -.191E+03 -.194E+03   0.186E+03 0.191E+03 0.194E+03   -.127E-01 0.183E+00 0.382E-02   0.172E-01 -.587E-02 -.313E-02
   -.191E+03 -.174E+03 0.178E+03   0.190E+03 0.174E+03 -.178E+03   0.273E+00 0.379E-01 0.703E-01   -.883E-03 0.177E-01 0.811E-02
   0.179E+03 -.179E+03 -.189E+03   -.179E+03 0.179E+03 0.189E+03   0.694E-01 -.694E-01 0.542E+00   -.725E-02 0.725E-02 -.121E-01
   -.195E+03 0.195E+03 -.196E+03   0.195E+03 -.195E+03 0.195E+03   -.602E-01 0.602E-01 0.236E+00   -.391E-03 0.391E-03 -.105E-01
   0.174E+03 0.191E+03 0.178E+03   -.174E+03 -.190E+03 -.178E+03   -.379E-01 -.273E+00 0.703E-01   -.177E-01 0.883E-03 0.811E-02
   -.203E+03 -.218E+03 -.218E+03   0.205E+03 0.221E+03 0.221E+03   -.228E+01 -.322E+01 -.322E+01   0.942E-02 -.149E-02 -.149E-02
   -.194E+03 0.187E+03 0.187E+03   0.193E+03 -.187E+03 -.187E+03   0.674E+00 0.190E+00 0.190E+00   -.108E-01 -.746E-02 -.746E-02
   0.194E+03 0.186E+03 -.191E+03   -.194E+03 -.186E+03 0.191E+03   -.382E-02 0.127E-01 0.183E+00   0.313E-02 -.172E-01 -.587E-02
   0.194E+03 -.191E+03 0.186E+03   -.194E+03 0.191E+03 -.186E+03   -.382E-02 0.183E+00 0.127E-01   0.313E-02 -.587E-02 -.172E-01
 -----------------------------------------------------------------------------------------------
   -.721E+00 0.721E+00 0.721E+00   -.568E-13 0.142E-12 -.739E-12   0.720E+00 -.720E+00 -.720E+00   0.126E-01 -.126E-01 -.126E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00163     -0.00014     -0.00014         0.016966     -0.000966     -0.000966
      2.38271      7.18793      7.18793        -0.007594      0.041388      0.041388
      4.80150     -0.00014      4.79973         0.000966     -0.000966     -0.016966
      4.80150      4.79973     -0.00014         0.000966     -0.016966     -0.000966
      7.21616      2.41865      7.18793        -0.041388      0.007594      0.041388
      7.21616      7.18793      2.41865        -0.041388      0.041388      0.007594
      1.66406      3.13730      3.13730        -0.290337      0.290337      0.290337
      1.21204      1.19940      6.02461        -0.028330     -0.048872      0.015784
      8.38095      8.39177      6.02313        -0.009165     -0.013914      0.009165
      3.61577      1.18559      8.42529         0.026710     -0.026710     -0.001349
      5.99827      8.40582      8.40582         0.017959     -0.017959     -0.017959
      1.22341      3.57795      8.38557        -0.008505      0.008505     -0.085122
      8.38095      6.02313      8.39177        -0.009165      0.009165     -0.013914
      3.60197      3.58933      6.02461         0.048872      0.028330      0.015784
      6.01231      6.02313      6.02313         0.013914      0.009165      0.009165
      3.61577      8.42529      1.18559         0.026710     -0.001349     -0.026710
      3.60197      6.02461      3.58933         0.048872      0.015784      0.028330
      1.21204      6.02461      1.19940        -0.028330      0.015784     -0.048872
      1.22341      8.38557      3.57795        -0.008505     -0.085122      0.008505
      8.37948      3.58933      1.19940        -0.015784      0.028330     -0.048872
      8.37948      1.19940      3.58933        -0.015784     -0.048872      0.028330
      5.97880      1.18559      1.18559         0.001349     -0.026710     -0.026710
      6.01851      3.57795      3.57795         0.085122      0.008505      0.008505
      1.03221      1.07564      3.76916        -0.074363     -0.020868      0.074363
      6.12716      8.27693      6.14155        -0.000561      0.000561     -0.011808
      3.73833      1.06303      1.06303         0.036699     -0.036699     -0.036699
      8.26254      8.27693      8.27693         0.011808      0.000561      0.000561
      1.03221      3.76916      1.07564        -0.074363      0.074363     -0.020868
      6.12716      6.14155      8.27693        -0.000561     -0.011808      0.000561
      3.72572      3.76916      3.76916         0.020868      0.074363      0.074363
      8.24038      6.16371      6.16371         0.004702     -0.004702     -0.004702
      1.06033      5.86257      8.51212        -0.006684      0.007898     -0.033123
      3.47653      8.27971      3.45517         0.003192      0.020673     -0.031368
      1.06033      8.51212      5.86257        -0.006684     -0.033123      0.007898
      3.47700      6.13742      1.32436         0.004716     -0.014440     -0.004716
      3.72858      8.52908      8.52908         0.024112     -0.006547     -0.006547
      1.36466      6.11823      3.43670         0.028379     -0.196581     -0.028379
      3.71299      5.86769      5.86769         0.028432      0.058032      0.058032
      1.34619      8.27971      1.32484         0.031368      0.020673     -0.003192
      5.87501      1.07278      8.52908         0.006547     -0.024112     -0.006547
      3.47700      1.32436      6.13742         0.004716     -0.004716     -0.014440
      8.54151      3.74103      8.51212        -0.007898      0.006684     -0.033123
      1.36466      3.43670      6.11823         0.028379     -0.028379     -0.196581
      8.53639      1.08838      5.86769        -0.058032     -0.028432      0.058032
      1.34619      1.32484      8.27971         0.031368     -0.003192      0.020673
      5.89197      3.74103      5.86257         0.033123      0.006684      0.007898
      3.47653      3.45517      8.27971         0.003192     -0.031368      0.020673
      5.89197      5.86257      3.74103         0.033123      0.007898      0.006684
      8.53639      5.86769      1.08838        -0.058032      0.058032     -0.028432
      5.87501      8.52908      1.07278         0.006547     -0.006547     -0.024112
      8.54151      8.51212      3.74103        -0.007898     -0.033123      0.006684
      8.28586      3.43670      3.43670         0.196581     -0.028379     -0.028379
      8.26667      1.32436      1.32436         0.014440     -0.004716     -0.004716
      6.12438      1.32484      3.45517        -0.020673     -0.003192     -0.031368
      6.12438      3.45517      1.32484        -0.020673     -0.031368     -0.003192
 -----------------------------------------------------------------------------------
    total drift:                                0.011915     -0.011916     -0.011915


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.61364118 eV

  energy  without entropy=     -299.61364118  energy(sigma->0) =     -299.61364118
 
 d Force = 0.3575997E-01[ 0.251E-01, 0.464E-01]  d Energy = 0.3622389E-01-0.464E-03
 d Force =-0.5195300E+01[-0.538E+01,-0.501E+01]  d Ewald  =-0.5195640E+01 0.340E-03


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


    POTLOK:  cpu time    0.3005: real time    0.3018


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)         0.497752
  left and right image   0.418178  0.420014 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00154      0.00313      0.00313        -0.000769     -0.001560     -0.001560
      0.00135      0.00070      0.00070        -0.000671     -0.000348     -0.000348
     -0.00313      0.00313     -0.00154         0.001560     -0.001560      0.000769
     -0.00313     -0.00154      0.00313         0.001560      0.000769     -0.001560
     -0.00070     -0.00135      0.00070         0.000348      0.000671     -0.000348
     -0.00070      0.00070     -0.00135         0.000348     -0.000348      0.000671
     -0.56976      0.56976      0.56976         0.283600     -0.283600     -0.283600
     -0.00494     -0.00803     -0.01375         0.002458      0.003999      0.006844
      0.00104      0.00004     -0.00104        -0.000518     -0.000021      0.000518
      0.00621     -0.00621      0.00376        -0.003089      0.003089     -0.001871
     -0.00054      0.00054      0.00054         0.000268     -0.000268     -0.000268
     -0.00603      0.00603      0.01511         0.003000     -0.003000     -0.007521
      0.00104     -0.00104      0.00004        -0.000518      0.000518     -0.000021
      0.00803      0.00494     -0.01375        -0.003999     -0.002458      0.006844
     -0.00004     -0.00104     -0.00104         0.000021      0.000518      0.000518
      0.00621      0.00376     -0.00621        -0.003089     -0.001871      0.003089
      0.00803     -0.01375      0.00494        -0.003999      0.006844     -0.002458
     -0.00494     -0.01375     -0.00803         0.002458      0.006844      0.003999
     -0.00603      0.01511      0.00603         0.003000     -0.007521     -0.003000
      0.01375      0.00494     -0.00803        -0.006844     -0.002458      0.003999
      0.01375     -0.00803      0.00494        -0.006844      0.003999     -0.002458
     -0.00376     -0.00621     -0.00621         0.001871      0.003089      0.003089
     -0.01511      0.00603      0.00603         0.007521     -0.003000     -0.003000
      0.02286      0.06522     -0.02286        -0.011376     -0.032465      0.011376
     -0.00005      0.00005     -0.00071         0.000027     -0.000027      0.000352
      0.02269     -0.02269     -0.02269        -0.011293      0.011293      0.011293
      0.00071      0.00005      0.00005        -0.000352     -0.000027     -0.000027
      0.02286     -0.02286      0.06522        -0.011376      0.011376     -0.032465
     -0.00005     -0.00071      0.00005         0.000027      0.000352     -0.000027
     -0.06522     -0.02286     -0.02286         0.032465      0.011376      0.011376
      0.00048     -0.00048     -0.00048        -0.000237      0.000237      0.000237
     -0.00129     -0.00406      0.00664         0.000642      0.002020     -0.003303
     -0.00094      0.00289     -0.00015         0.000466     -0.001437      0.000076
     -0.00129      0.00664     -0.00406         0.000642     -0.003303      0.002020
     -0.00029     -0.00412      0.00029         0.000146      0.002050     -0.000146
      0.00080      0.00073      0.00073        -0.000400     -0.000362     -0.000362
      0.00062     -0.04152     -0.00062        -0.000306      0.020667      0.000306
      0.00323     -0.00305     -0.00305        -0.001607      0.001517      0.001517
      0.00015      0.00289      0.00094        -0.000076     -0.001437     -0.000466
     -0.00073     -0.00080      0.00073         0.000362      0.000400     -0.000362
     -0.00029      0.00029     -0.00412         0.000146     -0.000146      0.002050
      0.00406      0.00129      0.00664        -0.002020     -0.000642     -0.003303
      0.00062     -0.00062     -0.04152        -0.000306      0.000306      0.020667
      0.00305     -0.00323     -0.00305        -0.001517      0.001607      0.001517
      0.00015      0.00094      0.00289        -0.000076     -0.000466     -0.001437
     -0.00664      0.00129     -0.00406         0.003303     -0.000642      0.002020
     -0.00094     -0.00015      0.00289         0.000466      0.000076     -0.001437
     -0.00664     -0.00406      0.00129         0.003303      0.002020     -0.000642
      0.00305     -0.00305     -0.00323        -0.001517      0.001517      0.001607
     -0.00073      0.00073     -0.00080         0.000362     -0.000362      0.000400
      0.00406      0.00664      0.00129        -0.002020     -0.003303     -0.000642
      0.04152     -0.00062     -0.00062        -0.020667      0.000306      0.000306
      0.00412      0.00029      0.00029        -0.002050     -0.000146     -0.000146
     -0.00289      0.00094     -0.00015         0.001437     -0.000466      0.000076
     -0.00289     -0.00015      0.00094         0.001437      0.000076     -0.000466
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
      0.01620     -0.00253     -0.00253
     -0.00827      0.04104      0.04104
      0.00253     -0.00253     -0.01620
      0.00253     -0.01620     -0.00253
     -0.04104      0.00827      0.04104
     -0.04104      0.04104      0.00827
     -0.00674      0.00674      0.00674
     -0.02587     -0.04487      0.02263
     -0.00968     -0.01393      0.00968
      0.02362     -0.02362     -0.00322
      0.01823     -0.01823     -0.01823
     -0.00550      0.00550     -0.09264
     -0.00968      0.00968     -0.01393
      0.04487      0.02587      0.02263
      0.01393      0.00968      0.00968
      0.02362     -0.00322     -0.02362
      0.04487      0.02263      0.02587
     -0.02587      0.02263     -0.04487
     -0.00550     -0.09264      0.00550
     -0.02263      0.02587     -0.04487
     -0.02263     -0.04487      0.02587
      0.00322     -0.02362     -0.02362
      0.09264      0.00550      0.00550
     -0.08574     -0.05333      0.08574
     -0.00053      0.00053     -0.01146
      0.02541     -0.02541     -0.02541
      0.01146      0.00053      0.00053
     -0.08574      0.08574     -0.05333
     -0.00053     -0.01146      0.00053
      0.05333      0.08574      0.08574
      0.00447     -0.00447     -0.00447
     -0.00604      0.00992     -0.03643
      0.00366      0.01924     -0.03129
     -0.00604     -0.03643      0.00992
      0.00486     -0.01239     -0.00486
      0.02371     -0.00691     -0.00691
      0.02807     -0.17591     -0.02807
      0.02682      0.05955      0.05955
      0.03129      0.01924     -0.00366
      0.00691     -0.02371     -0.00691
      0.00486     -0.00486     -0.01239
     -0.00992      0.00604     -0.03643
      0.02807     -0.02807     -0.17591
     -0.05955     -0.02682      0.05955
      0.03129     -0.00366      0.01924
      0.03643      0.00604      0.00992
      0.00366     -0.03129      0.01924
      0.03643      0.00992      0.00604
     -0.05955      0.05955     -0.02682
      0.00691     -0.00691     -0.02371
     -0.00992     -0.03643      0.00604
      0.17591     -0.02807     -0.02807
      0.01239     -0.00486     -0.00486
     -0.01924     -0.00366     -0.03129
     -0.01924     -0.03129     -0.00366
 ----------------------------------------------
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.482E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.4565
 eigenvalue spectrum of G is  1.6129  3.3001


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


    WAVPRE:  cpu time   21.2736: real time   21.3626
    FEWALD:  cpu time    0.0015: real time    0.0015

 real space projection operators:
  total allocation   :      16173.72 KBytes
  max/ min on nodes  :       1377.44       1316.77

    ORTHCH:  cpu time    1.9008: real time    1.9126
     LOOP+:  cpu time  364.7788: real time  366.7453


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


    POTLOK:  cpu time    0.3397: real time    0.3424
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time   25.9129: real time   26.0525
 BZINTS: Fermi energy:  6.985866;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526416
       DOS:  cpu time    0.0030: real time    0.0031
    CHARGE:  cpu time    0.6977: real time    0.7007
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time   26.9876: real time   27.1332

 eigenvalue-minimisations  :  7784
 total energy-change (2. order) : 0.1209369E+00  (-0.4147538E+00)
 number of electron     453.0000013 magnetization       0.1172614
 augmentation part      131.9776207 magnetization       0.0787109

 Broyden mixing:
  rms(total) = 0.10903E+00    rms(broyden)= 0.10847E+00
  rms(prec ) = 0.11668E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29598.63614454
  -Hartree energ DENC   =    -22832.59851507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49865252
  PAW double counting   =     63355.95112848   -66199.74948208
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.96433035
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.49270898 eV

  energy without entropy =     -299.49270898  energy(sigma->0) =     -299.49270898


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




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


    POTLOK:  cpu time    0.3241: real time    0.3260
    SETDIJ:  cpu time    0.0271: real time    0.0273
     EDDAV:  cpu time   20.0277: real time   20.1388
 BZINTS: Fermi energy:  6.982545;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523573
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7041: real time    0.7077
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time   21.0935: real time   21.2102

 eigenvalue-minimisations  :  5690
 total energy-change (2. order) :-0.1440083E+00  (-0.1473567E+00)
 number of electron     453.0000013 magnetization       0.1164334
 augmentation part      132.0046723 magnetization       0.0790947

 Broyden mixing:
  rms(total) = 0.10306E+00    rms(broyden)= 0.10301E+00
  rms(prec ) = 0.13909E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5299
  0.5299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29598.63614454
  -Hartree energ DENC   =    -22831.97541714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.48029046
  PAW double counting   =     63383.59388822   -66227.26965880
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.83565752
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.63671727 eV

  energy without entropy =     -299.63671727  energy(sigma->0) =     -299.63671727


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




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


    POTLOK:  cpu time    0.3185: real time    0.3205
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time   21.3770: real time   21.4979
 BZINTS: Fermi energy:  6.987566;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526722
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6889: real time    0.6921
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time   22.4211: real time   22.5474

 eigenvalue-minimisations  :  6176
 total energy-change (2. order) :-0.1688769E-01  (-0.1367710E-01)
 number of electron     453.0000012 magnetization       0.1153674
 augmentation part      131.9785123 magnetization       0.0808915

 Broyden mixing:
  rms(total) = 0.17951E+00    rms(broyden)= 0.17940E+00
  rms(prec ) = 0.25933E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4295
  0.7089  0.1501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29598.63614454
  -Hartree energ DENC   =    -22832.69654946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50276124
  PAW double counting   =     63379.14268934   -66222.95463627
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.01770732
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.65360495 eV

  energy without entropy =     -299.65360495  energy(sigma->0) =     -299.65360495


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




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


    POTLOK:  cpu time    0.2809: real time    0.2824
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time   21.0345: real time   21.1512
 BZINTS: Fermi energy:  6.984948;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.522305
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7007: real time    0.7040
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time   22.0524: real time   22.1742

 eigenvalue-minimisations  :  6024
 total energy-change (2. order) : 0.2048869E-01  (-0.7851717E-02)
 number of electron     453.0000012 magnetization       0.1148371
 augmentation part      131.9721595 magnetization       0.0790547

 Broyden mixing:
  rms(total) = 0.68533E-01    rms(broyden)= 0.68385E-01
  rms(prec ) = 0.94745E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3601
  0.6379  0.3100  0.1324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29598.63614454
  -Hartree energ DENC   =    -22832.85992863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50779690
  PAW double counting   =     63374.76500512   -66218.62208559
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.79374158
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.63311626 eV

  energy without entropy =     -299.63311626  energy(sigma->0) =     -299.63311626


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




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


    POTLOK:  cpu time    0.2867: real time    0.2883
    SETDIJ:  cpu time    0.0272: real time    0.0274
     EDDAV:  cpu time   21.6042: real time   21.7238
 BZINTS: Fermi energy:  6.986126;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527245
       DOS:  cpu time    0.0031: real time    0.0032
    CHARGE:  cpu time    0.6900: real time    0.6932
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time   22.6183: real time   22.7429

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) :-0.3135394E-02  (-0.9502128E-03)
 number of electron     453.0000013 magnetization       0.1097925
 augmentation part      131.9807925 magnetization       0.0767684

 Broyden mixing:
  rms(total) = 0.37955E-01    rms(broyden)= 0.37915E-01
  rms(prec ) = 0.45112E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4977
  0.8509  0.8509  0.1641  0.1248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29598.63614454
  -Hartree energ DENC   =    -22832.64064404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50147771
  PAW double counting   =     63372.97846339   -66216.79655436
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.04883187
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.63625166 eV

  energy without entropy =     -299.63625166  energy(sigma->0) =     -299.63625166


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




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


    POTLOK:  cpu time    0.2836: real time    0.2854
    SETDIJ:  cpu time    0.0380: real time    0.0383
     EDDAV:  cpu time   22.4343: real time   22.5575
 BZINTS: Fermi energy:  6.983060;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526269
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7115: real time    0.7151
    MIXING:  cpu time    0.0082: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time   23.4787: real time   23.6075

 eigenvalue-minimisations  :  6568
 total energy-change (2. order) : 0.1130296E-02  (-0.1290911E-03)
 number of electron     453.0000013 magnetization       0.1062110
 augmentation part      132.0119610 magnetization       0.0731515

 Broyden mixing:
  rms(total) = 0.23764E-01    rms(broyden)= 0.23761E-01
  rms(prec ) = 0.27477E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6457
  1.1841  1.1841  0.5695  0.1660  0.1251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29598.63614454
  -Hartree energ DENC   =    -22831.80110549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.47912407
  PAW double counting   =     63363.89903437   -66207.57812184
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4363.00388999
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.63512136 eV

  energy without entropy =     -299.63512136  energy(sigma->0) =     -299.63512136


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




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


    POTLOK:  cpu time    0.3218: real time    0.3236
    SETDIJ:  cpu time    0.0269: real time    0.0271
     EDDAV:  cpu time   21.1249: real time   21.2425
 BZINTS: Fermi energy:  6.987401;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526286
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7028: real time    0.7060
    MIXING:  cpu time    0.0082: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time   22.1875: real time   22.3105

 eigenvalue-minimisations  :  6080
 total energy-change (2. order) :-0.1100203E-03  (-0.1711706E-03)
 number of electron     453.0000013 magnetization       0.1020720
 augmentation part      131.9646131 magnetization       0.0690900

 Broyden mixing:
  rms(total) = 0.23712E-01    rms(broyden)= 0.23703E-01
  rms(prec ) = 0.32229E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6632
  1.3847  1.3847  0.6441  0.1249  0.1658  0.2751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29598.63614454
  -Hartree energ DENC   =    -22833.09949888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.51620588
  PAW double counting   =     63361.30518161   -66205.20988960
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.51706790
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.63523138 eV

  energy without entropy =     -299.63523138  energy(sigma->0) =     -299.63523138


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




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


    POTLOK:  cpu time    0.3173: real time    0.3193
    SETDIJ:  cpu time    0.0271: real time    0.0273
     EDDAV:  cpu time   21.7014: real time   21.8228
 BZINTS: Fermi energy:  6.987268;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526319
       DOS:  cpu time    0.0029: real time    0.0030
    CHARGE:  cpu time    0.6938: real time    0.6974
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time   22.7500: real time   22.8771

 eigenvalue-minimisations  :  6256
 total energy-change (2. order) : 0.2454126E-03  (-0.1453607E-03)
 number of electron     453.0000013 magnetization       0.1000362
 augmentation part      131.9600302 magnetization       0.0666164

 Broyden mixing:
  rms(total) = 0.14217E-01    rms(broyden)= 0.14205E-01
  rms(prec ) = 0.19639E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7010
  1.9193  1.2107  0.6415  0.6415  0.1249  0.1655  0.2034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29598.63614454
  -Hartree energ DENC   =    -22833.16665708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.51797042
  PAW double counting   =     63357.16291260   -66201.07926203
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.43978739
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.63498597 eV

  energy without entropy =     -299.63498597  energy(sigma->0) =     -299.63498597


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




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


    POTLOK:  cpu time    0.2975: real time    0.2994
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time   21.6737: real time   21.7968
 BZINTS: Fermi energy:  6.984514;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526094
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6974: real time    0.7009
    MIXING:  cpu time    0.0082: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time   22.7065: real time   22.8350

 eigenvalue-minimisations  :  6296
 total energy-change (2. order) : 0.1507350E-03  (-0.4392032E-04)
 number of electron     453.0000013 magnetization       0.0994004
 augmentation part      131.9934541 magnetization       0.0658763

 Broyden mixing:
  rms(total) = 0.52343E-02    rms(broyden)= 0.52273E-02
  rms(prec ) = 0.62404E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7158
  2.3675  0.8899  0.8199  0.8199  0.3422  0.1249  0.1656  0.1959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29598.63614454
  -Hartree energ DENC   =    -22832.25410646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49200833
  PAW double counting   =     63353.64656475   -66197.39974146
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.48939790
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.63483523 eV

  energy without entropy =     -299.63483523  energy(sigma->0) =     -299.63483523


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




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2995: real time    0.3013
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time   19.8033: real time   19.9103
 BZINTS: Fermi energy:  6.985398;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526124
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6897: real time    0.6927
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time   20.8306: real time   20.9426

 eigenvalue-minimisations  :  5584
 total energy-change (2. order) : 0.1207212E-04  (-0.7170831E-05)
 number of electron     453.0000013 magnetization       0.0996044
 augmentation part      131.9839153 magnetization       0.0662120

 Broyden mixing:
  rms(total) = 0.36212E-02    rms(broyden)= 0.36208E-02
  rms(prec ) = 0.40286E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7651
  2.4233  1.0595  1.0595  0.9181  0.6108  0.3287  0.1249  0.1656  0.1957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29598.63614454
  -Hartree energ DENC   =    -22832.54365174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50027186
  PAW double counting   =     63352.58942871   -66196.38598225
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.16472727
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.63482316 eV

  energy without entropy =     -299.63482316  energy(sigma->0) =     -299.63482316


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2918: real time    0.2935
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time   14.6664: real time   14.7486
 BZINTS: Fermi energy:  6.985370;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526139
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7174: real time    0.7211
    MIXING:  cpu time    0.0095: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time   15.7149: real time   15.8026

 eigenvalue-minimisations  :  3688
 total energy-change (2. order) : 0.1176036E-04  (-0.2669278E-05)
 number of electron     453.0000013 magnetization       0.0998030
 augmentation part      131.9835257 magnetization       0.0663657

 Broyden mixing:
  rms(total) = 0.42985E-02    rms(broyden)= 0.42974E-02
  rms(prec ) = 0.57416E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7436
  2.4500  1.1965  1.1965  0.9143  0.6287  0.3279  0.1249  0.1656  0.1962  0.2353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29598.63614454
  -Hartree energ DENC   =    -22832.55100072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50009446
  PAW double counting   =     63352.74967226   -66196.54417466
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.15924026
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.63481140 eV

  energy without entropy =     -299.63481140  energy(sigma->0) =     -299.63481140


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time    0.3166: real time    0.3185
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time   13.8202: real time   13.8948
 BZINTS: Fermi energy:  6.985404;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526131
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6993: real time    0.7025
    MIXING:  cpu time    0.0095: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time   14.8754: real time   14.9552

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) :-0.1524620E-04  (-0.2461875E-05)
 number of electron     453.0000013 magnetization       0.1001031
 augmentation part      131.9836324 magnetization       0.0667588

 Broyden mixing:
  rms(total) = 0.17896E-02    rms(broyden)= 0.17876E-02
  rms(prec ) = 0.23250E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8464
  2.6300  1.7910  1.3670  0.9495  0.9495  0.6225  0.3321  0.1249  0.1656  0.1959
  0.1826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29598.63614454
  -Hartree energ DENC   =    -22832.54370337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49965008
  PAW double counting   =     63352.86076841   -66196.65190476
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.16947452
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.63482665 eV

  energy without entropy =     -299.63482665  energy(sigma->0) =     -299.63482665


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time    0.3264: real time    0.3286
    SETDIJ:  cpu time    0.0274: real time    0.0276
     EDDAV:  cpu time   12.8791: real time   12.9517
 BZINTS: Fermi energy:  6.985324;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526085
       DOS:  cpu time    0.0031: real time    0.0032
    CHARGE:  cpu time    0.7030: real time    0.7066
    MIXING:  cpu time    0.0096: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time   13.9488: real time   14.0274

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.5507514E-04  (-0.1268101E-05)
 number of electron     453.0000013 magnetization       0.1002139
 augmentation part      131.9841534 magnetization       0.0666361

 Broyden mixing:
  rms(total) = 0.51224E-03    rms(broyden)= 0.51084E-03
  rms(prec ) = 0.57309E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8654
  2.7000  2.0657  1.1095  1.1095  1.0536  0.6734  0.6734  0.3321  0.1249  0.1656
  0.1958  0.1815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29598.63614454
  -Hartree energ DENC   =    -22832.52711780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49909027
  PAW double counting   =     63352.78815709   -66196.57606183
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.18867681
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.63477157 eV

  energy without entropy =     -299.63477157  energy(sigma->0) =     -299.63477157


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




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time    0.3136: real time    0.3155
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time   11.1977: real time   11.2620
 BZINTS: Fermi energy:  6.985315;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526072
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6998: real time    0.7035
    MIXING:  cpu time    0.0101: real time    0.0102
    --------------------------------------------
      LOOP:  cpu time   12.2513: real time   12.3214

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) : 0.1030055E-04  (-0.3591007E-06)
 number of electron     453.0000013 magnetization       0.1004335
 augmentation part      131.9844085 magnetization       0.0666970

 Broyden mixing:
  rms(total) = 0.45596E-03    rms(broyden)= 0.45559E-03
  rms(prec ) = 0.49617E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8774
  2.7884  2.1587  1.1715  1.1715  1.0192  0.7532  0.7532  0.5903  0.3318  0.1249
  0.1656  0.1958  0.1816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29598.63614454
  -Hartree energ DENC   =    -22832.52518728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49922121
  PAW double counting   =     63352.56645084   -66196.35527420
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.18980936
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.63476127 eV

  energy without entropy =     -299.63476127  energy(sigma->0) =     -299.63476127


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




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time    0.3127: real time    0.3145
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time   10.3718: real time   10.4284
 BZINTS: Fermi energy:  6.985325;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526059
       DOS:  cpu time    0.0030: real time    0.0031
    CHARGE:  cpu time    0.6844: real time    0.6875
    MIXING:  cpu time    0.0099: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time   11.4088: real time   11.4704

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) : 0.1218702E-04  (-0.6643125E-07)
 number of electron     453.0000013 magnetization       0.1009678
 augmentation part      131.9842808 magnetization       0.0670759

 Broyden mixing:
  rms(total) = 0.33484E-03    rms(broyden)= 0.33449E-03
  rms(prec ) = 0.35319E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9359
  2.9679  2.3787  1.3890  1.3890  0.9894  0.8935  0.8935  0.6012  0.6012  0.3319
  0.1249  0.1656  0.1958  0.1816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29598.63614454
  -Hartree energ DENC   =    -22832.52924528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49943338
  PAW double counting   =     63352.44566512   -66196.23597268
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.18446713
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.63474908 eV

  energy without entropy =     -299.63474908  energy(sigma->0) =     -299.63474908


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




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2904: real time    0.2919
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    9.8390: real time    9.8954
 BZINTS: Fermi energy:  6.985326;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526051
       DOS:  cpu time    0.0031: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   10.1589: real time   10.2170

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) : 0.6186085E-05  (-0.5745995E-07)
 number of electron     453.0000013 magnetization       0.1009678
 augmentation part      131.9842808 magnetization       0.0670759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29598.63614454
  -Hartree energ DENC   =    -22832.53003178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49946357
  PAW double counting   =     63352.38326696   -66196.17360282
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.18367634
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.63474290 eV

  energy without entropy =     -299.63474290  energy(sigma->0) =     -299.63474290


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




 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 -74.4633       2 -74.3703       3 -74.4633       4 -74.4633       5 -74.3703
       6 -74.3703       7 -74.5047       8 -66.6168       9 -66.5669      10 -66.5908
      11 -66.5503      12 -66.4868      13 -66.5669      14 -66.6168      15 -66.5669
      16 -66.5908      17 -66.6168      18 -66.6168      19 -66.4868      20 -66.6168
      21 -66.6168      22 -66.5908      23 -66.4868      24 -85.5269      25 -85.6086
      26 -85.1178      27 -85.6086      28 -85.5269      29 -85.6086      30 -85.5269
      31 -85.0860      32 -85.4351      33 -85.5708      34 -85.4351      35 -85.5264
      36 -85.5711      37 -85.1576      38 -85.4427      39 -85.5708      40 -85.5711
      41 -85.5264      42 -85.4351      43 -85.1576      44 -85.4427      45 -85.5708
      46 -85.4351      47 -85.5708      48 -85.4351      49 -85.4427      50 -85.5711
      51 -85.4351      52 -85.1576      53 -85.5264      54 -85.5708      55 -85.5708
 
 
 
 E-fermi :   6.9853     XC(G=0): -10.6638     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6832      1.00000
      2     -51.6828      1.00000
      3     -51.6828      1.00000
      4     -51.6816      1.00000
      5     -51.6816      1.00000
      6     -51.6811      1.00000
      7     -51.6362      1.00000
      8     -51.6360      1.00000
      9     -51.6360      1.00000
     10     -51.6340      1.00000
     11     -51.6340      1.00000
     12     -51.6338      1.00000
     13     -51.6321      1.00000
     14     -51.6290      1.00000
     15     -51.6290      1.00000
     16     -51.6266      1.00000
     17     -51.6266      1.00000
     18     -51.6259      1.00000
     19     -51.6212      1.00000
     20     -51.6174      1.00000
     21     -51.6174      1.00000
     22     -51.6089      1.00000
     23     -51.6085      1.00000
     24     -51.6085      1.00000
     25     -51.6076      1.00000
     26     -51.6076      1.00000
     27     -51.6072      1.00000
     28     -51.6030      1.00000
     29     -51.6030      1.00000
     30     -51.6016      1.00000
     31     -51.5980      1.00000
     32     -51.5980      1.00000
     33     -51.5962      1.00000
     34     -51.5951      1.00000
     35     -51.5951      1.00000
     36     -51.5868      1.00000
     37     -51.5618      1.00000
     38     -51.5613      1.00000
     39     -51.5613      1.00000
     40     -51.5570      1.00000
     41     -51.5570      1.00000
     42     -51.5570      1.00000
     43     -51.5440      1.00000
     44     -51.5440      1.00000
     45     -51.5440      1.00000
     46     -51.4401      1.00000
     47     -51.4401      1.00000
     48     -51.4401      1.00000
     49      -8.7821      1.00000
     50      -7.9469      1.00000
     51      -7.9160      1.00000
     52      -7.9160      1.00000
     53      -7.8693      1.00000
     54      -7.8693      1.00000
     55      -7.8397      1.00000
     56      -7.1874      1.00000
     57      -6.9438      1.00000
     58      -6.9438      1.00000
     59      -6.8832      1.00000
     60      -6.8654      1.00000
     61      -6.8654      1.00000
     62      -6.7751      1.00000
     63      -6.7751      1.00000
     64      -6.7424      1.00000
     65      -6.7210      1.00000
     66      -6.7210      1.00000
     67      -6.5283      1.00000
     68      -6.5124      1.00000
     69      -6.5124      1.00000
     70      -6.4601      1.00000
     71      -6.3498      1.00000
     72      -6.3498      1.00000
     73      -6.2042      1.00000
     74      -6.2042      1.00000
     75      -6.1806      1.00000
     76      -6.1268      1.00000
     77      -6.0175      1.00000
     78      -5.8836      1.00000
     79      -5.8836      1.00000
     80      -5.7828      1.00000
     81      -1.5793      1.00000
     82      -0.7735      1.00000
     83      -0.3983      1.00000
     84      -0.2333      1.00000
     85      -0.2333      1.00000
     86       0.0411      1.00000
     87       0.0411      1.00000
     88       0.0793      1.00000
     89       0.1292      1.00000
     90       0.1292      1.00000
     91       0.4080      1.00000
     92       0.4080      1.00000
     93       0.4774      1.00000
     94       0.5981      1.00000
     95       0.5981      1.00000
     96       0.8543      1.00000
     97       0.9579      1.00000
     98       0.9579      1.00000
     99       1.0267      1.00000
    100       1.0267      1.00000
    101       1.0447      1.00000
    102       1.1304      1.00000
    103       1.1617      1.00000
    104       1.1617      1.00000
    105       1.3777      1.00000
    106       1.6731      1.00000
    107       1.6731      1.00000
    108       1.7956      1.00000
    109       1.7956      1.00000
    110       1.8315      1.00000
    111       1.8468      1.00000
    112       1.9321      1.00000
    113       1.9321      1.00000
    114       1.9428      1.00000
    115       1.9428      1.00000
    116       1.9618      1.00000
    117       1.9775      1.00000
    118       1.9851      1.00000
    119       1.9851      1.00000
    120       2.0503      1.00000
    121       2.0504      1.00000
    122       2.0504      1.00000
    123       2.0919      1.00000
    124       2.1201      1.00000
    125       2.1201      1.00000
    126       2.1543      1.00000
    127       2.2219      1.00000
    128       2.2895      1.00000
    129       2.2895      1.00000
    130       2.3477      1.00000
    131       2.3477      1.00000
    132       2.4822      1.00000
    133       2.4822      1.00000
    134       2.5269      1.00000
    135       2.5269      1.00000
    136       2.8309      1.00000
    137       2.8704      1.00000
    138       2.8882      1.00000
    139       2.8882      1.00000
    140       2.9156      1.00000
    141       2.9644      1.00000
    142       2.9644      1.00000
    143       2.9760      1.00000
    144       3.0207      1.00000
    145       3.0207      1.00000
    146       3.0346      1.00000
    147       3.0702      1.00000
    148       3.0702      1.00000
    149       3.0848      1.00000
    150       3.0848      1.00000
    151       3.2218      1.00000
    152       3.2476      1.00000
    153       3.2476      1.00000
    154       3.2660      1.00000
    155       3.4162      1.00000
    156       3.4162      1.00000
    157       3.5505      1.00000
    158       3.6253      1.00000
    159       3.8493      1.00000
    160       3.9623      1.00000
    161       3.9623      1.00000
    162       4.0814      1.00000
    163       4.0814      1.00000
    164       4.1645      1.00000
    165       4.2016      1.00000
    166       4.2016      1.00000
    167       4.2283      1.00000
    168       4.4595      1.00000
    169       4.5070      1.00000
    170       4.5070      1.00000
    171       4.6898      1.00000
    172       4.7094      1.00000
    173       4.7094      1.00000
    174       4.7995      1.00000
    175       4.7995      1.00000
    176       4.8875      1.00000
    177       5.1121      1.00000
    178       5.1121      1.00000
    179       5.1576      1.00000
    180       5.1576      1.00000
    181       5.2014      1.00000
    182       5.2922      1.00000
    183       5.2922      1.00000
    184       5.2958      1.00000
    185       5.3459      1.00000
    186       5.5489      1.00000
    187       5.5843      1.00000
    188       5.5843      1.00000
    189       5.6141      1.00000
    190       5.6236      1.00000
    191       5.6236      1.00000
    192       5.6291      1.00000
    193       5.6319      1.00000
    194       5.6377      1.00000
    195       5.6377      1.00000
    196       5.6549      1.00000
    197       5.6549      1.00000
    198       5.6679      1.00000
    199       5.6679      1.00000
    200       5.6707      1.00000
    201       5.6973      1.00000
    202       5.7049      1.00000
    203       5.7049      1.00000
    204       5.7453      1.00000
    205       5.7453      1.00000
    206       5.7670      1.00000
    207       5.7768      1.00000
    208       5.8176      1.00000
    209       5.8176      1.00000
    210       5.8881      1.00000
    211       5.8881      1.00000
    212       5.9726      1.00000
    213       5.9924      1.00000
    214       5.9924      1.00000
    215       6.0808      1.00000
    216       6.0947      1.00000
    217       6.0947      1.00000
    218       6.1053      1.00000
    219       6.2480      1.00000
    220       6.2480      1.00000
    221       6.2735      1.00000
    222       6.3510      1.00000
    223       6.3510      1.00000
    224       6.3531      1.00000
    225       6.4337      1.13770
    226       6.5441      1.20447
    227       6.5943      1.20291
    228       6.5943      1.21133
    229       6.6290      0.91745
    230       6.6290      0.80412
    231       6.7380      0.50350
    232       6.7837      0.30754
    233       6.7837      0.25616
    234       6.9627      0.00341
    235       6.9690      0.00146
    236       6.9690      0.00118
    237       7.9745      0.00000
    238       7.9745      0.00000
    239       7.9814      0.00000
    240       8.0019      0.00000
    241       8.0019      0.00000
    242       8.0727      0.00000
    243       8.0727      0.00000
    244       8.0740      0.00000
    245       8.1008      0.00000
    246       8.1412      0.00000
    247       8.1760      0.00000
    248       8.1760      0.00000
    249       8.2182      0.00000
    250       8.2263      0.00000
    251       8.2263      0.00000
    252       8.3800      0.00000
    253       8.3800      0.00000
    254       8.4556      0.00000
    255       8.4556      0.00000
    256       8.4681      0.00000
    257       8.6065      0.00000
    258       9.0439      0.00000
    259       9.2799      0.00000
    260       9.2799      0.00000
    261       9.8078      0.00000
    262      10.8092      0.00000
    263      10.8092      0.00000
    264      10.8153      0.00000
    265      11.0440      0.00000
    266      11.0524      0.00000
    267      11.0524      0.00000
    268      11.2137      0.00000
    269      11.2137      0.00000
    270      11.3964      0.00000
    271      11.5095      0.00000
    272      11.5095      0.00000
    273      11.6666      0.00000
    274      11.6666      0.00000
    275      11.7855      0.00000
    276      11.8257      0.00000
    277      12.0059      0.00000
    278      12.1687      0.00000
    279      12.1687      0.00000
    280      12.3009      0.00000
    281      12.3009      0.00000
    282      12.3898      0.00000
    283      12.5527      0.00000
    284      12.6008      0.00000
    285      12.6008      0.00000
    286      12.6929      0.00000
    287      12.7624      0.00000
    288      12.7624      0.00000
    289      12.9166      0.00000
    290      12.9716      0.00000
    291      12.9716      0.00000
    292      12.9916      0.00000
    293      12.9916      0.00000
    294      13.0418      0.00000
    295      13.0806      0.00000
    296      13.0865      0.00000
    297      13.0865      0.00000
    298      13.1823      0.00000
    299      13.1823      0.00000
    300      13.3197      0.00000
    301      13.3197      0.00000
    302      13.3602      0.00000
    303      13.6260      0.00000
    304      13.6260      0.00000
    305      13.6774      0.00000
    306      13.7407      0.00000
    307      13.8688      0.00000
    308      13.8688      0.00000
    309      14.2577      0.00000
    310      14.2577      0.00000
    311      14.4890      0.00000
    312      14.4890      0.00000
    313      14.7191      0.00000
    314      14.7191      0.00000
    315      14.8237      0.00000
    316      14.8464      0.00000
    317      14.8909      0.00000
    318      14.9553      0.00000
    319      14.9553      0.00000
    320      14.9947      0.00000
    321      15.0520      0.00000
    322      15.1587      0.00000
    323      15.1587      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6832      1.00000
      2     -51.6828      1.00000
      3     -51.6828      1.00000
      4     -51.6816      1.00000
      5     -51.6816      1.00000
      6     -51.6811      1.00000
      7     -51.6362      1.00000
      8     -51.6360      1.00000
      9     -51.6360      1.00000
     10     -51.6340      1.00000
     11     -51.6340      1.00000
     12     -51.6338      1.00000
     13     -51.6321      1.00000
     14     -51.6290      1.00000
     15     -51.6290      1.00000
     16     -51.6266      1.00000
     17     -51.6266      1.00000
     18     -51.6259      1.00000
     19     -51.6212      1.00000
     20     -51.6174      1.00000
     21     -51.6174      1.00000
     22     -51.6089      1.00000
     23     -51.6086      1.00000
     24     -51.6085      1.00000
     25     -51.6076      1.00000
     26     -51.6076      1.00000
     27     -51.6072      1.00000
     28     -51.6030      1.00000
     29     -51.6030      1.00000
     30     -51.6016      1.00000
     31     -51.5980      1.00000
     32     -51.5980      1.00000
     33     -51.5962      1.00000
     34     -51.5951      1.00000
     35     -51.5951      1.00000
     36     -51.5868      1.00000
     37     -51.5618      1.00000
     38     -51.5613      1.00000
     39     -51.5613      1.00000
     40     -51.5570      1.00000
     41     -51.5570      1.00000
     42     -51.5570      1.00000
     43     -51.5440      1.00000
     44     -51.5440      1.00000
     45     -51.5440      1.00000
     46     -51.4401      1.00000
     47     -51.4401      1.00000
     48     -51.4401      1.00000
     49      -8.5568      1.00000
     50      -8.5104      1.00000
     51      -7.8824      1.00000
     52      -7.8815      1.00000
     53      -7.8581      1.00000
     54      -7.8357      1.00000
     55      -7.3563      1.00000
     56      -7.2984      1.00000
     57      -7.1618      1.00000
     58      -7.0907      1.00000
     59      -7.0893      1.00000
     60      -6.9342      1.00000
     61      -6.7374      1.00000
     62      -6.7215      1.00000
     63      -6.6860      1.00000
     64      -6.6388      1.00000
     65      -6.6240      1.00000
     66      -6.6034      1.00000
     67      -6.5710      1.00000
     68      -6.4677      1.00000
     69      -6.4366      1.00000
     70      -6.3728      1.00000
     71      -6.3498      1.00000
     72      -6.3390      1.00000
     73      -6.3071      1.00000
     74      -6.2962      1.00000
     75      -6.2685      1.00000
     76      -6.0466      1.00000
     77      -5.9672      1.00000
     78      -5.9355      1.00000
     79      -5.9040      1.00000
     80      -5.8331      1.00000
     81      -1.0532      1.00000
     82      -0.9899      1.00000
     83      -0.5587      1.00000
     84      -0.3793      1.00000
     85      -0.0743      1.00000
     86       0.0251      1.00000
     87       0.0813      1.00000
     88       0.1747      1.00000
     89       0.2130      1.00000
     90       0.2198      1.00000
     91       0.2623      1.00000
     92       0.2768      1.00000
     93       0.3282      1.00000
     94       0.3413      1.00000
     95       0.4991      1.00000
     96       0.6057      1.00000
     97       0.6809      1.00000
     98       0.9692      1.00000
     99       1.0944      1.00000
    100       1.1475      1.00000
    101       1.1662      1.00000
    102       1.1854      1.00000
    103       1.3024      1.00000
    104       1.3659      1.00000
    105       1.3909      1.00000
    106       1.4391      1.00000
    107       1.4731      1.00000
    108       1.5021      1.00000
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    118       1.8914      1.00000
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    120       2.1079      1.00000
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    133       2.6018      1.00000
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    170       4.2906      1.00000
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    175       4.8920      1.00000
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    177       5.0986      1.00000
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    215       5.9973      1.00000
    216       6.0557      1.00000
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    218       6.1626      1.00000
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    220       6.1852      1.00000
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    222       6.3092      1.00000
    223       6.3131      1.00000
    224       6.3589      1.00000
    225       6.6591      1.11714
    226       6.7791      0.94399
    227       6.8131      0.87022
    228       6.9420      0.39915
    229       7.1059      0.07395
    230       7.1526      0.04528
    231       7.1837      0.01354
    232       7.2342      0.00119
    233       7.2854     -0.00284
    234       7.3107     -0.00021
    235       7.3652     -0.00014
    236       7.4118     -0.00012
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    249       8.0620      0.00000
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    251       8.1550      0.00000
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    253       8.2347      0.00000
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    255       8.3220      0.00000
    256       8.3823      0.00000
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    259      10.0327      0.00000
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    262      10.3380      0.00000
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    264      10.4802      0.00000
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    266      10.7168      0.00000
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    268      11.1783      0.00000
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    271      11.5009      0.00000
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    275      11.8085      0.00000
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    280      12.2091      0.00000
    281      12.4420      0.00000
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    283      12.6627      0.00000
    284      12.7652      0.00000
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    292      13.0437      0.00000
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    297      13.2847      0.00000
    298      13.3206      0.00000
    299      13.3446      0.00000
    300      13.4055      0.00000
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    307      13.8584      0.00000
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    309      13.9518      0.00000
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    311      14.0189      0.00000
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    320      14.6571      0.00000
    321      14.6945      0.00000
    322      14.7710      0.00000
    323      14.8809      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6832      1.00000
      2     -51.6828      1.00000
      3     -51.6828      1.00000
      4     -51.6816      1.00000
      5     -51.6816      1.00000
      6     -51.6812      1.00000
      7     -51.6362      1.00000
      8     -51.6360      1.00000
      9     -51.6360      1.00000
     10     -51.6340      1.00000
     11     -51.6340      1.00000
     12     -51.6338      1.00000
     13     -51.6321      1.00000
     14     -51.6290      1.00000
     15     -51.6290      1.00000
     16     -51.6266      1.00000
     17     -51.6266      1.00000
     18     -51.6259      1.00000
     19     -51.6212      1.00000
     20     -51.6174      1.00000
     21     -51.6174      1.00000
     22     -51.6089      1.00000
     23     -51.6086      1.00000
     24     -51.6086      1.00000
     25     -51.6076      1.00000
     26     -51.6076      1.00000
     27     -51.6072      1.00000
     28     -51.6030      1.00000
     29     -51.6030      1.00000
     30     -51.6016      1.00000
     31     -51.5980      1.00000
     32     -51.5980      1.00000
     33     -51.5962      1.00000
     34     -51.5951      1.00000
     35     -51.5951      1.00000
     36     -51.5868      1.00000
     37     -51.5618      1.00000
     38     -51.5613      1.00000
     39     -51.5613      1.00000
     40     -51.5570      1.00000
     41     -51.5570      1.00000
     42     -51.5570      1.00000
     43     -51.5440      1.00000
     44     -51.5440      1.00000
     45     -51.5440      1.00000
     46     -51.4401      1.00000
     47     -51.4401      1.00000
     48     -51.4401      1.00000
     49      -8.3708      1.00000
     50      -8.3197      1.00000
     51      -8.3109      1.00000
     52      -8.2795      1.00000
     53      -7.5780      1.00000
     54      -7.5402      1.00000
     55      -7.5066      1.00000
     56      -7.4620      1.00000
     57      -7.1077      1.00000
     58      -7.0970      1.00000
     59      -7.0542      1.00000
     60      -6.9183      1.00000
     61      -6.6448      1.00000
     62      -6.6444      1.00000
     63      -6.6174      1.00000
     64      -6.6029      1.00000
     65      -6.5740      1.00000
     66      -6.5612      1.00000
     67      -6.5252      1.00000
     68      -6.5135      1.00000
     69      -6.4745      1.00000
     70      -6.4171      1.00000
     71      -6.4155      1.00000
     72      -6.3707      1.00000
     73      -6.3649      1.00000
     74      -6.2894      1.00000
     75      -6.2658      1.00000
     76      -6.0200      1.00000
     77      -5.9927      1.00000
     78      -5.9671      1.00000
     79      -5.8762      1.00000
     80      -5.8741      1.00000
     81      -0.8196      1.00000
     82      -0.7256      1.00000
     83      -0.6814      1.00000
     84      -0.5130      1.00000
     85      -0.3341      1.00000
     86      -0.2924      1.00000
     87      -0.2250      1.00000
     88       0.2016      1.00000
     89       0.3057      1.00000
     90       0.3369      1.00000
     91       0.3688      1.00000
     92       0.4992      1.00000
     93       0.6278      1.00000
     94       0.6668      1.00000
     95       0.6873      1.00000
     96       0.7177      1.00000
     97       0.8110      1.00000
     98       0.9001      1.00000
     99       0.9267      1.00000
    100       0.9526      1.00000
    101       1.1123      1.00000
    102       1.1231      1.00000
    103       1.1477      1.00000
    104       1.1744      1.00000
    105       1.2053      1.00000
    106       1.2433      1.00000
    107       1.2450      1.00000
    108       1.2488      1.00000
    109       1.3207      1.00000
    110       1.3849      1.00000
    111       1.4872      1.00000
    112       1.5883      1.00000
    113       1.8593      1.00000
    114       1.9279      1.00000
    115       1.9658      1.00000
    116       1.9890      1.00000
    117       2.0094      1.00000
    118       2.0308      1.00000
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    120       2.1580      1.00000
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    122       2.2903      1.00000
    123       2.3446      1.00000
    124       2.4566      1.00000
    125       2.4923      1.00000
    126       2.5210      1.00000
    127       2.5567      1.00000
    128       2.5902      1.00000
    129       2.6392      1.00000
    130       2.6569      1.00000
    131       2.6736      1.00000
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    133       2.7124      1.00000
    134       2.7144      1.00000
    135       2.7263      1.00000
    136       2.7327      1.00000
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    138       2.7794      1.00000
    139       2.7999      1.00000
    140       2.8085      1.00000
    141       2.8368      1.00000
    142       2.8626      1.00000
    143       2.8890      1.00000
    144       2.9097      1.00000
    145       2.9308      1.00000
    146       3.0279      1.00000
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    148       3.0759      1.00000
    149       3.0778      1.00000
    150       3.1606      1.00000
    151       3.2094      1.00000
    152       3.2822      1.00000
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    155       3.4319      1.00000
    156       3.6251      1.00000
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    158       3.8404      1.00000
    159       3.8682      1.00000
    160       3.9336      1.00000
    161       3.9667      1.00000
    162       4.0012      1.00000
    163       4.0833      1.00000
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    170       4.3318      1.00000
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    172       4.4014      1.00000
    173       4.8429      1.00000
    174       4.8935      1.00000
    175       4.9306      1.00000
    176       4.9394      1.00000
    177       5.1931      1.00000
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    180       5.2451      1.00000
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    182       5.3206      1.00000
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    188       5.4735      1.00000
    189       5.5485      1.00000
    190       5.5490      1.00000
    191       5.5803      1.00000
    192       5.5956      1.00000
    193       5.6002      1.00000
    194       5.6146      1.00000
    195       5.6387      1.00000
    196       5.6398      1.00000
    197       5.6431      1.00000
    198       5.6527      1.00000
    199       5.6618      1.00000
    200       5.6669      1.00000
    201       5.6705      1.00000
    202       5.6759      1.00000
    203       5.6910      1.00000
    204       5.7098      1.00000
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    206       5.7232      1.00000
    207       5.7247      1.00000
    208       5.7366      1.00000
    209       5.8113      1.00000
    210       5.8414      1.00000
    211       5.8934      1.00000
    212       5.9126      1.00000
    213       5.9176      1.00000
    214       5.9380      1.00000
    215       5.9450      1.00000
    216       5.9697      1.00000
    217       5.9728      1.00000
    218       5.9873      1.00000
    219       6.0233      1.00000
    220       6.0394      1.00000
    221       6.2084      1.00000
    222       6.2268      1.00000
    223       6.2899      1.00000
    224       6.3524      1.00000
    225       7.0701      0.54004
    226       7.1732      0.16247
    227       7.1877      0.09059
    228       7.2728     -0.05978
    229       7.2770     -0.01966
    230       7.2923     -0.01436
    231       7.3146     -0.01939
    232       7.3647     -0.01603
    233       7.4057     -0.01394
    234       7.4390     -0.00049
    235       7.4413     -0.00018
    236       7.4859     -0.00015
    237       7.5456      0.00000
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    250       7.8483      0.00000
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    252       7.9597      0.00000
    253       8.0712      0.00000
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    255       8.2049      0.00000
    256       8.2578      0.00000
    257       9.5141      0.00000
    258      10.0004      0.00000
    259      10.0677      0.00000
    260      10.0940      0.00000
    261      10.3527      0.00000
    262      10.3707      0.00000
    263      10.4697      0.00000
    264      10.5446      0.00000
    265      10.5996      0.00000
    266      10.6996      0.00000
    267      10.7373      0.00000
    268      10.8607      0.00000
    269      10.9581      0.00000
    270      10.9797      0.00000
    271      11.0860      0.00000
    272      11.1287      0.00000
    273      11.3156      0.00000
    274      11.4512      0.00000
    275      11.6070      0.00000
    276      11.7789      0.00000
    277      11.9542      0.00000
    278      12.0036      0.00000
    279      12.0825      0.00000
    280      12.1715      0.00000
    281      12.2935      0.00000
    282      12.3834      0.00000
    283      12.5286      0.00000
    284      12.6027      0.00000
    285      12.7197      0.00000
    286      12.7839      0.00000
    287      12.8160      0.00000
    288      12.8538      0.00000
    289      12.8673      0.00000
    290      12.9936      0.00000
    291      13.0017      0.00000
    292      13.1029      0.00000
    293      13.1547      0.00000
    294      13.1822      0.00000
    295      13.2566      0.00000
    296      13.3170      0.00000
    297      13.3320      0.00000
    298      13.3842      0.00000
    299      13.3867      0.00000
    300      13.4383      0.00000
    301      13.4414      0.00000
    302      13.5454      0.00000
    303      13.5776      0.00000
    304      13.6184      0.00000
    305      13.6665      0.00000
    306      13.7073      0.00000
    307      13.7526      0.00000
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    309      13.8429      0.00000
    310      13.8582      0.00000
    311      14.0078      0.00000
    312      14.0405      0.00000
    313      14.2831      0.00000
    314      14.3233      0.00000
    315      14.3813      0.00000
    316      14.5700      0.00000
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    318      14.6176      0.00000
    319      14.7402      0.00000
    320      14.8882      0.00000
    321      14.9742      0.00000
    322      15.0464      0.00000
    323      15.0857      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6832      1.00000
      2     -51.6828      1.00000
      3     -51.6828      1.00000
      4     -51.6815      1.00000
      5     -51.6815      1.00000
      6     -51.6812      1.00000
      7     -51.6362      1.00000
      8     -51.6360      1.00000
      9     -51.6360      1.00000
     10     -51.6340      1.00000
     11     -51.6340      1.00000
     12     -51.6338      1.00000
     13     -51.6321      1.00000
     14     -51.6290      1.00000
     15     -51.6290      1.00000
     16     -51.6266      1.00000
     17     -51.6266      1.00000
     18     -51.6259      1.00000
     19     -51.6212      1.00000
     20     -51.6174      1.00000
     21     -51.6174      1.00000
     22     -51.6089      1.00000
     23     -51.6086      1.00000
     24     -51.6086      1.00000
     25     -51.6076      1.00000
     26     -51.6076      1.00000
     27     -51.6072      1.00000
     28     -51.6030      1.00000
     29     -51.6030      1.00000
     30     -51.6016      1.00000
     31     -51.5980      1.00000
     32     -51.5980      1.00000
     33     -51.5962      1.00000
     34     -51.5951      1.00000
     35     -51.5951      1.00000
     36     -51.5868      1.00000
     37     -51.5618      1.00000
     38     -51.5613      1.00000
     39     -51.5613      1.00000
     40     -51.5570      1.00000
     41     -51.5570      1.00000
     42     -51.5570      1.00000
     43     -51.5440      1.00000
     44     -51.5440      1.00000
     45     -51.5440      1.00000
     46     -51.4401      1.00000
     47     -51.4401      1.00000
     48     -51.4401      1.00000
     49      -8.2847      1.00000
     50      -8.2655      1.00000
     51      -8.2446      1.00000
     52      -8.2446      1.00000
     53      -7.7871      1.00000
     54      -7.7871      1.00000
     55      -7.7684      1.00000
     56      -7.5692      1.00000
     57      -6.8406      1.00000
     58      -6.8406      1.00000
     59      -6.8024      1.00000
     60      -6.7642      1.00000
     61      -6.6113      1.00000
     62      -6.6113      1.00000
     63      -6.5752      1.00000
     64      -6.5752      1.00000
     65      -6.5557      1.00000
     66      -6.5555      1.00000
     67      -6.5555      1.00000
     68      -6.5074      1.00000
     69      -6.4859      1.00000
     70      -6.4859      1.00000
     71      -6.4332      1.00000
     72      -6.4332      1.00000
     73      -6.3832      1.00000
     74      -6.3832      1.00000
     75      -6.3654      1.00000
     76      -6.0644      1.00000
     77      -5.9835      1.00000
     78      -5.9835      1.00000
     79      -5.9156      1.00000
     80      -5.8950      1.00000
     81      -0.7731      1.00000
     82      -0.6332      1.00000
     83      -0.6332      1.00000
     84      -0.4909      1.00000
     85      -0.3960      1.00000
     86      -0.3960      1.00000
     87      -0.1921      1.00000
     88       0.3340      1.00000
     89       0.3469      1.00000
     90       0.3469      1.00000
     91       0.4654      1.00000
     92       0.4823      1.00000
     93       0.4823      1.00000
     94       0.5337      1.00000
     95       0.5535      1.00000
     96       0.5535      1.00000
     97       0.8442      1.00000
     98       0.9455      1.00000
     99       0.9455      1.00000
    100       0.9972      1.00000
    101       1.0255      1.00000
    102       1.0255      1.00000
    103       1.0884      1.00000
    104       1.0884      1.00000
    105       1.1334      1.00000
    106       1.1334      1.00000
    107       1.3752      1.00000
    108       1.4667      1.00000
    109       1.6794      1.00000
    110       1.6794      1.00000
    111       1.8168      1.00000
    112       1.8410      1.00000
    113       1.8645      1.00000
    114       1.8645      1.00000
    115       1.9040      1.00000
    116       1.9367      1.00000
    117       1.9367      1.00000
    118       1.9901      1.00000
    119       1.9901      1.00000
    120       2.0036      1.00000
    121       2.3217      1.00000
    122       2.3550      1.00000
    123       2.3550      1.00000
    124       2.4133      1.00000
    125       2.4133      1.00000
    126       2.4345      1.00000
    127       2.5245      1.00000
    128       2.5245      1.00000
    129       2.5306      1.00000
    130       2.5401      1.00000
    131       2.5506      1.00000
    132       2.5506      1.00000
    133       2.5983      1.00000
    134       2.5983      1.00000
    135       2.6183      1.00000
    136       2.6183      1.00000
    137       2.6265      1.00000
    138       2.7633      1.00000
    139       2.7633      1.00000
    140       2.7832      1.00000
    141       2.7865      1.00000
    142       2.8493      1.00000
    143       2.8884      1.00000
    144       2.8884      1.00000
    145       2.9226      1.00000
    146       2.9226      1.00000
    147       3.0498      1.00000
    148       3.0498      1.00000
    149       3.0631      1.00000
    150       3.0747      1.00000
    151       3.0747      1.00000
    152       3.1270      1.00000
    153       3.3956      1.00000
    154       3.3956      1.00000
    155       3.4465      1.00000
    156       3.6414      1.00000
    157       3.7322      1.00000
    158       3.7322      1.00000
    159       3.7554      1.00000
    160       3.8198      1.00000
    161       3.8198      1.00000
    162       4.0553      1.00000
    163       4.0553      1.00000
    164       4.2721      1.00000
    165       4.4643      1.00000
    166       4.5403      1.00000
    167       4.5787      1.00000
    168       4.5787      1.00000
    169       4.8474      1.00000
    170       4.8662      1.00000
    171       4.8662      1.00000
    172       4.9558      1.00000
    173       4.9633      1.00000
    174       4.9633      1.00000
    175       4.9823      1.00000
    176       4.9823      1.00000
    177       5.1512      1.00000
    178       5.1636      1.00000
    179       5.1636      1.00000
    180       5.2086      1.00000
    181       5.2086      1.00000
    182       5.2202      1.00000
    183       5.2248      1.00000
    184       5.2248      1.00000
    185       5.3311      1.00000
    186       5.3311      1.00000
    187       5.3722      1.00000
    188       5.4547      1.00000
    189       5.5158      1.00000
    190       5.5176      1.00000
    191       5.5176      1.00000
    192       5.5276      1.00000
    193       5.5757      1.00000
    194       5.5757      1.00000
    195       5.6213      1.00000
    196       5.6213      1.00000
    197       5.6270      1.00000
    198       5.6282      1.00000
    199       5.6282      1.00000
    200       5.6402      1.00000
    201       5.6592      1.00000
    202       5.6592      1.00000
    203       5.6739      1.00000
    204       5.6756      1.00000
    205       5.7612      1.00000
    206       5.7612      1.00000
    207       5.7833      1.00000
    208       5.7833      1.00000
    209       5.7884      1.00000
    210       5.8646      1.00000
    211       5.9025      1.00000
    212       5.9168      1.00000
    213       5.9168      1.00000
    214       5.9434      1.00000
    215       5.9434      1.00000
    216       5.9755      1.00000
    217       5.9827      1.00000
    218       5.9827      1.00000
    219       5.9926      1.00000
    220       5.9926      1.00000
    221       6.0376      1.00000
    222       6.0376      1.00000
    223       6.0514      1.00000
    224       6.1056      1.00000
    225       7.1214      0.32964
    226       7.1214      0.19997
    227       7.1351      0.13691
    228       7.2804     -0.03618
    229       7.2804     -0.01698
    230       7.3176     -0.02104
    231       7.3413     -0.02662
    232       7.4017     -0.02273
    233       7.4017     -0.01616
    234       7.4744     -0.00064
    235       7.4744     -0.00027
    236       7.5101     -0.00021
    237       7.5101      0.00000
    238       7.5561      0.00000
    239       7.6062      0.00000
    240       7.6062      0.00000
    241       7.6358      0.00000
    242       7.7218      0.00000
    243       7.7218      0.00000
    244       7.7621      0.00000
    245       7.8661      0.00000
    246       7.8772      0.00000
    247       7.8772      0.00000
    248       7.9777      0.00000
    249       8.1301      0.00000
    250       8.1301      0.00000
    251       8.1390      0.00000
    252       8.2173      0.00000
    253       8.2173      0.00000
    254       8.2998      0.00000
    255       8.3336      0.00000
    256       8.3336      0.00000
    257       8.9303      0.00000
    258       9.6261      0.00000
    259       9.6261      0.00000
    260       9.8232      0.00000
    261       9.9197      0.00000
    262      10.2417      0.00000
    263      10.2417      0.00000
    264      10.2877      0.00000
    265      10.3048      0.00000
    266      10.3243      0.00000
    267      10.3243      0.00000
    268      10.7930      0.00000
    269      10.7930      0.00000
    270      10.9552      0.00000
    271      10.9552      0.00000
    272      11.1069      0.00000
    273      11.3412      0.00000
    274      11.3412      0.00000
    275      11.5788      0.00000
    276      11.7106      0.00000
    277      11.7106      0.00000
    278      11.7678      0.00000
    279      11.7991      0.00000
    280      12.0205      0.00000
    281      12.0535      0.00000
    282      12.0535      0.00000
    283      12.0873      0.00000
    284      12.0873      0.00000
    285      12.2169      0.00000
    286      12.4341      0.00000
    287      12.5583      0.00000
    288      12.5583      0.00000
    289      12.6936      0.00000
    290      12.8305      0.00000
    291      12.8305      0.00000
    292      13.2863      0.00000
    293      13.2863      0.00000
    294      13.4359      0.00000
    295      13.4966      0.00000
    296      13.5271      0.00000
    297      13.5271      0.00000
    298      13.5516      0.00000
    299      13.6637      0.00000
    300      13.6637      0.00000
    301      13.6650      0.00000
    302      13.7963      0.00000
    303      13.7963      0.00000
    304      13.8446      0.00000
    305      13.8446      0.00000
    306      14.1093      0.00000
    307      14.3718      0.00000
    308      14.3718      0.00000
    309      14.5324      0.00000
    310      14.5613      0.00000
    311      14.5613      0.00000
    312      14.6404      0.00000
    313      14.7033      0.00000
    314      14.7033      0.00000
    315      14.8137      0.00000
    316      14.8387      0.00000
    317      14.8387      0.00000
    318      14.8785      0.00000
    319      15.0499      0.00000
    320      15.0499      0.00000
    321      15.0727      0.00000
    322      15.1036      0.00000
    323      15.2253      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6874      1.00000
      2     -51.6870      1.00000
      3     -51.6870      1.00000
      4     -51.6857      1.00000
      5     -51.6857      1.00000
      6     -51.6853      1.00000
      7     -51.6399      1.00000
      8     -51.6397      1.00000
      9     -51.6397      1.00000
     10     -51.6376      1.00000
     11     -51.6376      1.00000
     12     -51.6375      1.00000
     13     -51.6311      1.00000
     14     -51.6275      1.00000
     15     -51.6275      1.00000
     16     -51.6230      1.00000
     17     -51.6230      1.00000
     18     -51.6218      1.00000
     19     -51.6181      1.00000
     20     -51.6145      1.00000
     21     -51.6145      1.00000
     22     -51.6137      1.00000
     23     -51.6132      1.00000
     24     -51.6132      1.00000
     25     -51.6124      1.00000
     26     -51.6124      1.00000
     27     -51.6121      1.00000
     28     -51.5971      1.00000
     29     -51.5971      1.00000
     30     -51.5957      1.00000
     31     -51.5927      1.00000
     32     -51.5921      1.00000
     33     -51.5921      1.00000
     34     -51.5570      1.00000
     35     -51.5563      1.00000
     36     -51.5563      1.00000
     37     -51.5484      1.00000
     38     -51.5484      1.00000
     39     -51.5435      1.00000
     40     -51.5381      1.00000
     41     -51.5381      1.00000
     42     -51.5381      1.00000
     43     -51.5230      1.00000
     44     -51.5229      1.00000
     45     -51.5229      1.00000
     46     -51.4252      1.00000
     47     -51.4252      1.00000
     48     -51.4251      1.00000
     49      -8.7819      1.00000
     50      -7.9466      1.00000
     51      -7.9160      1.00000
     52      -7.9160      1.00000
     53      -7.8691      1.00000
     54      -7.8691      1.00000
     55      -7.8396      1.00000
     56      -7.1871      1.00000
     57      -6.9432      1.00000
     58      -6.9432      1.00000
     59      -6.8829      1.00000
     60      -6.8648      1.00000
     61      -6.8648      1.00000
     62      -6.7748      1.00000
     63      -6.7748      1.00000
     64      -6.7422      1.00000
     65      -6.7207      1.00000
     66      -6.7207      1.00000
     67      -6.5283      1.00000
     68      -6.5121      1.00000
     69      -6.5121      1.00000
     70      -6.4601      1.00000
     71      -6.3491      1.00000
     72      -6.3491      1.00000
     73      -6.2040      1.00000
     74      -6.2040      1.00000
     75      -6.1801      1.00000
     76      -6.1267      1.00000
     77      -6.0176      1.00000
     78      -5.8834      1.00000
     79      -5.8834      1.00000
     80      -5.7829      1.00000
     81      -1.5783      1.00000
     82      -0.7729      1.00000
     83      -0.3979      1.00000
     84      -0.2326      1.00000
     85      -0.2326      1.00000
     86       0.0424      1.00000
     87       0.0424      1.00000
     88       0.0805      1.00000
     89       0.1305      1.00000
     90       0.1305      1.00000
     91       0.4084      1.00000
     92       0.4084      1.00000
     93       0.4780      1.00000
     94       0.5986      1.00000
     95       0.5986      1.00000
     96       0.8554      1.00000
     97       0.9583      1.00000
     98       0.9583      1.00000
     99       1.0277      1.00000
    100       1.0277      1.00000
    101       1.0452      1.00000
    102       1.1308      1.00000
    103       1.1620      1.00000
    104       1.1620      1.00000
    105       1.3779      1.00000
    106       1.6735      1.00000
    107       1.6735      1.00000
    108       1.7966      1.00000
    109       1.7966      1.00000
    110       1.8315      1.00000
    111       1.8474      1.00000
    112       1.9363      1.00000
    113       1.9363      1.00000
    114       1.9448      1.00000
    115       1.9448      1.00000
    116       1.9619      1.00000
    117       1.9789      1.00000
    118       1.9858      1.00000
    119       1.9858      1.00000
    120       2.0507      1.00000
    121       2.0507      1.00000
    122       2.0516      1.00000
    123       2.0931      1.00000
    124       2.1205      1.00000
    125       2.1205      1.00000
    126       2.1544      1.00000
    127       2.2221      1.00000
    128       2.2908      1.00000
    129       2.2908      1.00000
    130       2.3507      1.00000
    131       2.3507      1.00000
    132       2.4830      1.00000
    133       2.4830      1.00000
    134       2.5290      1.00000
    135       2.5290      1.00000
    136       2.8304      1.00000
    137       2.8704      1.00000
    138       2.8896      1.00000
    139       2.8896      1.00000
    140       2.9208      1.00000
    141       2.9742      1.00000
    142       2.9742      1.00000
    143       2.9767      1.00000
    144       3.0221      1.00000
    145       3.0221      1.00000
    146       3.0346      1.00000
    147       3.0724      1.00000
    148       3.0724      1.00000
    149       3.0874      1.00000
    150       3.0874      1.00000
    151       3.2285      1.00000
    152       3.2494      1.00000
    153       3.2494      1.00000
    154       3.2665      1.00000
    155       3.4170      1.00000
    156       3.4170      1.00000
    157       3.5508      1.00000
    158       3.6255      1.00000
    159       3.8495      1.00000
    160       3.9631      1.00000
    161       3.9631      1.00000
    162       4.0834      1.00000
    163       4.0834      1.00000
    164       4.1651      1.00000
    165       4.2018      1.00000
    166       4.2018      1.00000
    167       4.2309      1.00000
    168       4.4606      1.00000
    169       4.5075      1.00000
    170       4.5075      1.00000
    171       4.6904      1.00000
    172       4.7109      1.00000
    173       4.7109      1.00000
    174       4.8035      1.00000
    175       4.8035      1.00000
    176       4.8948      1.00000
    177       5.1176      1.00000
    178       5.1176      1.00000
    179       5.1588      1.00000
    180       5.1588      1.00000
    181       5.2055      1.00000
    182       5.2932      1.00000
    183       5.2932      1.00000
    184       5.2994      1.00000
    185       5.3475      1.00000
    186       5.5475      1.00000
    187       5.5837      1.00000
    188       5.5837      1.00000
    189       5.6142      1.00000
    190       5.6284      1.00000
    191       5.6323      1.00000
    192       5.6323      1.00000
    193       5.6381      1.00000
    194       5.6398      1.00000
    195       5.6398      1.00000
    196       5.6555      1.00000
    197       5.6555      1.00000
    198       5.6723      1.00000
    199       5.6742      1.00000
    200       5.6742      1.00000
    201       5.7020      1.00000
    202       5.7078      1.00000
    203       5.7078      1.00000
    204       5.7511      1.00000
    205       5.7511      1.00000
    206       5.7666      1.00000
    207       5.7788      1.00000
    208       5.8210      1.00000
    209       5.8210      1.00000
    210       5.8892      1.00000
    211       5.8892      1.00000
    212       5.9848      1.00000
    213       5.9931      1.00000
    214       5.9931      1.00000
    215       6.0830      1.00000
    216       6.1017      1.00000
    217       6.1017      1.00000
    218       6.1087      1.00000
    219       6.2477      1.00000
    220       6.2477      1.00000
    221       6.2792      1.00000
    222       6.3562      1.00000
    223       6.3575      1.00000
    224       6.3575      1.00000
    225       6.4373      1.14446
    226       6.5473      1.21173
    227       6.6139      1.19002
    228       6.6139      1.17737
    229       6.6355      0.88385
    230       6.6355      0.77393
    231       6.7366      0.50002
    232       6.7858      0.29561
    233       6.7858      0.24621
    234       6.9619      0.00349
    235       6.9685      0.00152
    236       6.9685      0.00122
    237       7.9801      0.00000
    238       7.9801      0.00000
    239       7.9933      0.00000
    240       8.0129      0.00000
    241       8.0129      0.00000
    242       8.0758      0.00000
    243       8.0803      0.00000
    244       8.0803      0.00000
    245       8.1052      0.00000
    246       8.1408      0.00000
    247       8.1839      0.00000
    248       8.1839      0.00000
    249       8.2190      0.00000
    250       8.2268      0.00000
    251       8.2268      0.00000
    252       8.3836      0.00000
    253       8.3836      0.00000
    254       8.4571      0.00000
    255       8.4571      0.00000
    256       8.4686      0.00000
    257       8.6128      0.00000
    258       9.0451      0.00000
    259       9.2808      0.00000
    260       9.2808      0.00000
    261       9.8088      0.00000
    262      10.8110      0.00000
    263      10.8110      0.00000
    264      10.8202      0.00000
    265      11.0443      0.00000
    266      11.0534      0.00000
    267      11.0534      0.00000
    268      11.2154      0.00000
    269      11.2154      0.00000
    270      11.3978      0.00000
    271      11.5147      0.00000
    272      11.5147      0.00000
    273      11.6697      0.00000
    274      11.6697      0.00000
    275      11.7863      0.00000
    276      11.8260      0.00000
    277      12.0075      0.00000
    278      12.1716      0.00000
    279      12.1716      0.00000
    280      12.3017      0.00000
    281      12.3017      0.00000
    282      12.3909      0.00000
    283      12.5540      0.00000
    284      12.6016      0.00000
    285      12.6016      0.00000
    286      12.6945      0.00000
    287      12.7636      0.00000
    288      12.7636      0.00000
    289      12.9176      0.00000
    290      12.9727      0.00000
    291      12.9727      0.00000
    292      12.9948      0.00000
    293      12.9948      0.00000
    294      13.0432      0.00000
    295      13.0814      0.00000
    296      13.0871      0.00000
    297      13.0871      0.00000
    298      13.1843      0.00000
    299      13.1843      0.00000
    300      13.3210      0.00000
    301      13.3210      0.00000
    302      13.3616      0.00000
    303      13.6269      0.00000
    304      13.6269      0.00000
    305      13.6785      0.00000
    306      13.7409      0.00000
    307      13.8696      0.00000
    308      13.8696      0.00000
    309      14.2586      0.00000
    310      14.2586      0.00000
    311      14.4896      0.00000
    312      14.4896      0.00000
    313      14.7198      0.00000
    314      14.7198      0.00000
    315      14.8240      0.00000
    316      14.8478      0.00000
    317      14.8922      0.00000
    318      14.9567      0.00000
    319      14.9567      0.00000
    320      14.9958      0.00000
    321      15.0527      0.00000
    322      15.1597      0.00000
    323      15.1597      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6874      1.00000
      2     -51.6870      1.00000
      3     -51.6870      1.00000
      4     -51.6857      1.00000
      5     -51.6857      1.00000
      6     -51.6853      1.00000
      7     -51.6399      1.00000
      8     -51.6397      1.00000
      9     -51.6397      1.00000
     10     -51.6377      1.00000
     11     -51.6377      1.00000
     12     -51.6375      1.00000
     13     -51.6311      1.00000
     14     -51.6275      1.00000
     15     -51.6275      1.00000
     16     -51.6230      1.00000
     17     -51.6230      1.00000
     18     -51.6218      1.00000
     19     -51.6181      1.00000
     20     -51.6146      1.00000
     21     -51.6145      1.00000
     22     -51.6135      1.00000
     23     -51.6133      1.00000
     24     -51.6132      1.00000
     25     -51.6125      1.00000
     26     -51.6124      1.00000
     27     -51.6121      1.00000
     28     -51.5971      1.00000
     29     -51.5971      1.00000
     30     -51.5957      1.00000
     31     -51.5927      1.00000
     32     -51.5921      1.00000
     33     -51.5921      1.00000
     34     -51.5570      1.00000
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     44     -51.5229      1.00000
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    322      15.0472      0.00000
    323      15.0864      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6874      1.00000
      2     -51.6870      1.00000
      3     -51.6870      1.00000
      4     -51.6857      1.00000
      5     -51.6857      1.00000
      6     -51.6854      1.00000
      7     -51.6399      1.00000
      8     -51.6397      1.00000
      9     -51.6397      1.00000
     10     -51.6377      1.00000
     11     -51.6377      1.00000
     12     -51.6375      1.00000
     13     -51.6311      1.00000
     14     -51.6275      1.00000
     15     -51.6275      1.00000
     16     -51.6230      1.00000
     17     -51.6230      1.00000
     18     -51.6218      1.00000
     19     -51.6181      1.00000
     20     -51.6145      1.00000
     21     -51.6145      1.00000
     22     -51.6137      1.00000
     23     -51.6132      1.00000
     24     -51.6132      1.00000
     25     -51.6124      1.00000
     26     -51.6124      1.00000
     27     -51.6121      1.00000
     28     -51.5971      1.00000
     29     -51.5971      1.00000
     30     -51.5957      1.00000
     31     -51.5927      1.00000
     32     -51.5921      1.00000
     33     -51.5921      1.00000
     34     -51.5570      1.00000
     35     -51.5563      1.00000
     36     -51.5563      1.00000
     37     -51.5485      1.00000
     38     -51.5485      1.00000
     39     -51.5435      1.00000
     40     -51.5381      1.00000
     41     -51.5381      1.00000
     42     -51.5381      1.00000
     43     -51.5230      1.00000
     44     -51.5230      1.00000
     45     -51.5229      1.00000
     46     -51.4252      1.00000
     47     -51.4252      1.00000
     48     -51.4252      1.00000
     49      -8.2845      1.00000
     50      -8.2652      1.00000
     51      -8.2445      1.00000
     52      -8.2445      1.00000
     53      -7.7868      1.00000
     54      -7.7868      1.00000
     55      -7.7681      1.00000
     56      -7.5690      1.00000
     57      -6.8402      1.00000
     58      -6.8402      1.00000
     59      -6.8021      1.00000
     60      -6.7643      1.00000
     61      -6.6108      1.00000
     62      -6.6108      1.00000
     63      -6.5743      1.00000
     64      -6.5743      1.00000
     65      -6.5553      1.00000
     66      -6.5553      1.00000
     67      -6.5553      1.00000
     68      -6.5074      1.00000
     69      -6.4857      1.00000
     70      -6.4857      1.00000
     71      -6.4328      1.00000
     72      -6.4328      1.00000
     73      -6.3831      1.00000
     74      -6.3831      1.00000
     75      -6.3651      1.00000
     76      -6.0643      1.00000
     77      -5.9832      1.00000
     78      -5.9832      1.00000
     79      -5.9157      1.00000
     80      -5.8950      1.00000
     81      -0.7722      1.00000
     82      -0.6325      1.00000
     83      -0.6325      1.00000
     84      -0.4894      1.00000
     85      -0.3952      1.00000
     86      -0.3952      1.00000
     87      -0.1916      1.00000
     88       0.3347      1.00000
     89       0.3471      1.00000
     90       0.3471      1.00000
     91       0.4660      1.00000
     92       0.4828      1.00000
     93       0.4828      1.00000
     94       0.5341      1.00000
     95       0.5541      1.00000
     96       0.5541      1.00000
     97       0.8441      1.00000
     98       0.9462      1.00000
     99       0.9462      1.00000
    100       0.9976      1.00000
    101       1.0268      1.00000
    102       1.0268      1.00000
    103       1.0899      1.00000
    104       1.0899      1.00000
    105       1.1344      1.00000
    106       1.1344      1.00000
    107       1.3757      1.00000
    108       1.4671      1.00000
    109       1.6810      1.00000
    110       1.6810      1.00000
    111       1.8171      1.00000
    112       1.8411      1.00000
    113       1.8678      1.00000
    114       1.8678      1.00000
    115       1.9071      1.00000
    116       1.9369      1.00000
    117       1.9369      1.00000
    118       1.9906      1.00000
    119       1.9906      1.00000
    120       2.0039      1.00000
    121       2.3218      1.00000
    122       2.3583      1.00000
    123       2.3583      1.00000
    124       2.4146      1.00000
    125       2.4146      1.00000
    126       2.4348      1.00000
    127       2.5258      1.00000
    128       2.5258      1.00000
    129       2.5315      1.00000
    130       2.5412      1.00000
    131       2.5518      1.00000
    132       2.5518      1.00000
    133       2.5983      1.00000
    134       2.5983      1.00000
    135       2.6263      1.00000
    136       2.6263      1.00000
    137       2.6286      1.00000
    138       2.7670      1.00000
    139       2.7670      1.00000
    140       2.7863      1.00000
    141       2.7868      1.00000
    142       2.8507      1.00000
    143       2.8905      1.00000
    144       2.8905      1.00000
    145       2.9248      1.00000
    146       2.9248      1.00000
    147       3.0502      1.00000
    148       3.0502      1.00000
    149       3.0636      1.00000
    150       3.0770      1.00000
    151       3.0770      1.00000
    152       3.1298      1.00000
    153       3.3966      1.00000
    154       3.3966      1.00000
    155       3.4465      1.00000
    156       3.6412      1.00000
    157       3.7322      1.00000
    158       3.7322      1.00000
    159       3.7563      1.00000
    160       3.8237      1.00000
    161       3.8237      1.00000
    162       4.0563      1.00000
    163       4.0563      1.00000
    164       4.2752      1.00000
    165       4.4648      1.00000
    166       4.5406      1.00000
    167       4.5787      1.00000
    168       4.5787      1.00000
    169       4.8481      1.00000
    170       4.8665      1.00000
    171       4.8665      1.00000
    172       4.9561      1.00000
    173       4.9663      1.00000
    174       4.9663      1.00000
    175       4.9840      1.00000
    176       4.9840      1.00000
    177       5.1551      1.00000
    178       5.1695      1.00000
    179       5.1695      1.00000
    180       5.2115      1.00000
    181       5.2115      1.00000
    182       5.2270      1.00000
    183       5.2277      1.00000
    184       5.2277      1.00000
    185       5.3309      1.00000
    186       5.3309      1.00000
    187       5.3836      1.00000
    188       5.4565      1.00000
    189       5.5185      1.00000
    190       5.5185      1.00000
    191       5.5205      1.00000
    192       5.5265      1.00000
    193       5.5765      1.00000
    194       5.5765      1.00000
    195       5.6248      1.00000
    196       5.6248      1.00000
    197       5.6264      1.00000
    198       5.6297      1.00000
    199       5.6297      1.00000
    200       5.6476      1.00000
    201       5.6702      1.00000
    202       5.6702      1.00000
    203       5.6753      1.00000
    204       5.6798      1.00000
    205       5.7612      1.00000
    206       5.7612      1.00000
    207       5.7891      1.00000
    208       5.7891      1.00000
    209       5.7922      1.00000
    210       5.8653      1.00000
    211       5.9015      1.00000
    212       5.9192      1.00000
    213       5.9192      1.00000
    214       5.9474      1.00000
    215       5.9474      1.00000
    216       5.9771      1.00000
    217       5.9877      1.00000
    218       5.9877      1.00000
    219       5.9983      1.00000
    220       5.9983      1.00000
    221       6.0384      1.00000
    222       6.0384      1.00000
    223       6.0583      1.00000
    224       6.1060      1.00000
    225       7.1322      0.29881
    226       7.1380      0.15940
    227       7.1380      0.12236
    228       7.2866     -0.04214
    229       7.2866     -0.01837
    230       7.3288     -0.02380
    231       7.3441     -0.02622
    232       7.4024     -0.02163
    233       7.4024     -0.01543
    234       7.4797     -0.00065
    235       7.4797     -0.00028
    236       7.5277     -0.00023
    237       7.5277      0.00000
    238       7.5595      0.00000
    239       7.6089      0.00000
    240       7.6089      0.00000
    241       7.6387      0.00000
    242       7.7223      0.00000
    243       7.7223      0.00000
    244       7.7630      0.00000
    245       7.8705      0.00000
    246       7.8819      0.00000
    247       7.8819      0.00000
    248       7.9783      0.00000
    249       8.1399      0.00000
    250       8.1399      0.00000
    251       8.1416      0.00000
    252       8.2170      0.00000
    253       8.2170      0.00000
    254       8.3033      0.00000
    255       8.3346      0.00000
    256       8.3346      0.00000
    257       8.9314      0.00000
    258       9.6273      0.00000
    259       9.6273      0.00000
    260       9.8283      0.00000
    261       9.9225      0.00000
    262      10.2430      0.00000
    263      10.2430      0.00000
    264      10.2887      0.00000
    265      10.3081      0.00000
    266      10.3302      0.00000
    267      10.3302      0.00000
    268      10.7938      0.00000
    269      10.7938      0.00000
    270      10.9574      0.00000
    271      10.9574      0.00000
    272      11.1086      0.00000
    273      11.3438      0.00000
    274      11.3438      0.00000
    275      11.5800      0.00000
    276      11.7122      0.00000
    277      11.7122      0.00000
    278      11.7689      0.00000
    279      11.7993      0.00000
    280      12.0225      0.00000
    281      12.0540      0.00000
    282      12.0540      0.00000
    283      12.0883      0.00000
    284      12.0883      0.00000
    285      12.2171      0.00000
    286      12.4344      0.00000
    287      12.5607      0.00000
    288      12.5607      0.00000
    289      12.6945      0.00000
    290      12.8317      0.00000
    291      12.8317      0.00000
    292      13.2876      0.00000
    293      13.2876      0.00000
    294      13.4362      0.00000
    295      13.4981      0.00000
    296      13.5281      0.00000
    297      13.5281      0.00000
    298      13.5530      0.00000
    299      13.6644      0.00000
    300      13.6644      0.00000
    301      13.6651      0.00000
    302      13.7970      0.00000
    303      13.7970      0.00000
    304      13.8466      0.00000
    305      13.8466      0.00000
    306      14.1110      0.00000
    307      14.3727      0.00000
    308      14.3727      0.00000
    309      14.5332      0.00000
    310      14.5622      0.00000
    311      14.5622      0.00000
    312      14.6411      0.00000
    313      14.7042      0.00000
    314      14.7042      0.00000
    315      14.8148      0.00000
    316      14.8400      0.00000
    317      14.8400      0.00000
    318      14.8792      0.00000
    319      15.0507      0.00000
    320      15.0507      0.00000
    321      15.0740      0.00000
    322      15.1049      0.00000
    323      15.2259      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
  3.687  -1.027   0.003   0.003  -0.002  -0.000  -0.000   0.000
 -1.027   0.341  -0.001  -0.001   0.001   0.000   0.000  -0.000
  0.003  -0.001   1.214   0.000  -0.008  -0.086  -0.000   0.000
  0.003  -0.001   0.000   1.214  -0.008  -0.000  -0.086   0.000
 -0.002   0.001  -0.008  -0.008   1.232   0.000   0.000  -0.088
 -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  -0.088  -0.000  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.002  -0.001  -0.001  -0.001   0.000   0.000   0.000  -0.000
 -0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.001  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000
 -0.001  -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        0.387   0.361   0.000   0.749
    2        0.387   0.363   0.000   0.750
    3        0.386   0.360   0.000   0.747
    4        0.387   0.361   0.000   0.748
    5        0.387   0.364   0.000   0.750
    6        0.386   0.363   0.000   0.749
    7        0.416   0.317   0.000   0.733
    8        0.421   6.529   7.379  14.328
    9        0.419   6.520   7.399  14.338
   10        0.420   6.524   7.393  14.338
   11        0.413   6.513   7.433  14.359
   12        0.408   6.489   7.490  14.387
   13        0.419   6.520   7.385  14.324
   14        0.420   6.528   7.449  14.397
   15        0.418   6.520   7.468  14.405
   16        0.420   6.524   7.408  14.352
   17        0.420   6.528   7.463  14.411
   18        0.421   6.529   7.361  14.311
   19        0.407   6.491   7.409  14.308
   20        0.421   6.528   7.399  14.347
   21        0.421   6.528   7.431  14.380
   22        0.420   6.523   7.463  14.406
   23        0.406   6.495   7.367  14.268
   24        1.334   2.386   0.000   3.719
   25        1.327   2.387   0.000   3.714
   26        1.354   2.308   0.000   3.662
   27        1.327   2.381   0.000   3.708
   28        1.335   2.384   0.000   3.719
   29        1.327   2.385   0.000   3.712
   30        1.332   2.393   0.000   3.725
   31        1.360   2.295   0.000   3.655
   32        1.328   2.389   0.000   3.717
   33        1.326   2.388   0.000   3.714
   34        1.328   2.387   0.000   3.715
   35        1.328   2.387   0.000   3.715
   36        1.329   2.379   0.000   3.707
   37        1.356   2.295   0.000   3.651
   38        1.330   2.388   0.000   3.718
   39        1.326   2.383   0.000   3.709
   40        1.329   2.382   0.000   3.711
   41        1.327   2.387   0.000   3.715
   42        1.328   2.387   0.000   3.715
   43        1.357   2.304   0.000   3.661
   44        1.329   2.387   0.000   3.716
   45        1.327   2.385   0.000   3.712
   46        1.329   2.389   0.000   3.718
   47        1.327   2.388   0.000   3.715
   48        1.329   2.390   0.000   3.719
   49        1.328   2.385   0.000   3.713
   50        1.329   2.383   0.000   3.712
   51        1.328   2.386   0.000   3.714
   52        1.354   2.297   0.000   3.652
   53        1.329   2.385   0.000   3.714
   54        1.326   2.390   0.000   3.716
   55        1.326   2.388   0.000   3.714
--------------------------------------------------
tot         52.060 182.706 118.697 353.463
 


 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  -0.004  -0.004
    9       -0.000   0.000   0.004   0.004
   10       -0.000   0.000   0.001   0.001
   11        0.000   0.000   0.039   0.040
   12        0.000   0.000   0.016   0.016
   13       -0.000   0.000   0.003   0.002
   14       -0.000  -0.000  -0.004  -0.004
   15       -0.000   0.000   0.005   0.005
   16       -0.000   0.000   0.003   0.003
   17       -0.000  -0.000  -0.004  -0.004
   18       -0.000   0.000  -0.003  -0.003
   19        0.000   0.000   0.013   0.014
   20       -0.000  -0.000  -0.003  -0.003
   21       -0.000  -0.000  -0.004  -0.004
   22       -0.000   0.000   0.003   0.003
   23        0.000   0.000   0.016   0.017
   24       -0.000   0.000   0.000  -0.000
   25        0.001  -0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.001   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  -0.001   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          0.005  -0.001   0.082   0.086
 
    CHARGE:  cpu time    0.6800: real time    0.6838
    FORLOC:  cpu time    0.0534: real time    0.0536
    FORNL :  cpu time    3.7509: real time    3.7727
    STRESS:  cpu time   11.3162: real time   11.3805
    FORCOR:  cpu time    0.3286: real time    0.3301
    FORHAR:  cpu time    0.0820: real time    0.0824
    MIXING:  cpu time    0.0102: real time    0.0103
    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   -9866.26743 -9866.26743 -9866.26743   169.52500  -169.52500   169.52500
  Hartree  7610.84229  7610.84229  7610.84229   102.98996  -102.98996   102.98996
  E(xc)   -2320.42858 -2320.42858 -2320.42858     0.04772    -0.04772     0.04772
  Local   -5125.74231 -5125.74231 -5125.74231  -268.36293   268.36293  -268.36293
  n-local  1922.90958  1927.00897  1931.67962     1.48436    -1.28740     1.35787
  augment  1768.56704  1768.56704  1768.56704    -0.44922     0.44922    -0.44922
  Kinetic  4720.33481  4740.77478  4748.60814    -5.19980     6.13762    -5.46465
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.65009     0.65009     0.65009    -0.47360     0.47360    -0.47360
  in kB       1.17626     1.17626     1.17626    -0.85692     0.85692    -0.85692
  external pressure =        1.18 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
 -----------------------------------------------------------------------------------------------
   -.192E+01 -.221E+01 -.221E+01   0.191E+01 0.222E+01 0.222E+01   0.178E-01 -.151E-01 -.151E-01   -.870E-05 -.415E-04 -.415E-04
   0.244E+01 0.240E+01 0.240E+01   -.272E+01 -.262E+01 -.262E+01   0.280E+00 0.245E+00 0.245E+00   0.427E-05 0.407E-04 0.407E-04
   0.221E+01 -.221E+01 0.192E+01   -.222E+01 0.222E+01 -.191E+01   0.151E-01 -.151E-01 -.178E-01   0.415E-04 -.415E-04 0.870E-05
   0.221E+01 0.192E+01 -.221E+01   -.222E+01 -.191E+01 0.222E+01   0.151E-01 -.178E-01 -.151E-01   0.415E-04 0.870E-05 -.415E-04
   -.240E+01 -.244E+01 0.240E+01   0.262E+01 0.272E+01 -.262E+01   -.245E+00 -.280E+00 0.245E+00   -.407E-04 -.427E-05 0.407E-04
   -.240E+01 0.240E+01 -.244E+01   0.262E+01 -.262E+01 0.272E+01   -.245E+00 0.245E+00 -.280E+00   -.407E-04 0.407E-04 -.427E-05
   -.104E+02 0.104E+02 0.104E+02   0.114E+02 -.114E+02 -.114E+02   -.120E+01 0.120E+01 0.120E+01   0.915E-04 -.915E-04 -.915E-04
   0.185E+02 0.203E+02 0.122E+02   -.186E+02 -.182E+02 -.126E+02   0.979E-01 -.206E+01 0.334E+00   0.854E-04 0.134E-03 0.428E-03
   -.411E+02 -.167E+02 0.411E+02   0.412E+02 0.141E+02 -.412E+02   -.160E+00 0.252E+01 0.160E+00   -.326E-03 -.496E-04 0.326E-03
   0.264E+02 -.264E+02 0.121E+02   -.263E+02 0.263E+02 -.957E+01   -.622E-01 0.622E-01 -.254E+01   0.103E-03 -.103E-03 -.184E-03
   -.163E+01 0.163E+01 0.163E+01   0.153E+01 -.153E+01 -.153E+01   0.107E+00 -.107E+00 -.107E+00   0.186E-03 -.186E-03 -.186E-03
   0.289E+02 -.289E+02 -.157E+02   -.289E+02 0.289E+02 0.131E+02   -.232E-01 0.232E-01 0.253E+01   0.112E-03 -.112E-03 -.797E-04
   -.411E+02 0.411E+02 -.167E+02   0.412E+02 -.412E+02 0.141E+02   -.160E+00 0.160E+00 0.252E+01   -.326E-03 0.326E-03 -.496E-04
   -.203E+02 -.185E+02 0.122E+02   0.182E+02 0.186E+02 -.126E+02   0.206E+01 -.979E-01 0.334E+00   -.134E-03 -.854E-04 0.428E-03
   0.167E+02 0.411E+02 0.411E+02   -.141E+02 -.412E+02 -.412E+02   -.252E+01 0.160E+00 0.160E+00   0.496E-04 0.326E-03 0.326E-03
   0.264E+02 0.121E+02 -.264E+02   -.263E+02 -.957E+01 0.263E+02   -.622E-01 -.254E+01 0.622E-01   0.103E-03 -.184E-03 -.103E-03
   -.203E+02 0.122E+02 -.185E+02   0.182E+02 -.126E+02 0.186E+02   0.206E+01 0.334E+00 -.979E-01   -.134E-03 0.428E-03 -.854E-04
   0.185E+02 0.122E+02 0.203E+02   -.186E+02 -.126E+02 -.182E+02   0.979E-01 0.334E+00 -.206E+01   0.854E-04 0.428E-03 0.134E-03
   0.289E+02 -.157E+02 -.289E+02   -.289E+02 0.131E+02 0.289E+02   -.232E-01 0.253E+01 0.232E-01   0.112E-03 -.797E-04 -.112E-03
   -.122E+02 -.185E+02 0.203E+02   0.126E+02 0.186E+02 -.182E+02   -.334E+00 -.979E-01 -.206E+01   -.428E-03 -.854E-04 0.134E-03
   -.122E+02 0.203E+02 -.185E+02   0.126E+02 -.182E+02 0.186E+02   -.334E+00 -.206E+01 -.979E-01   -.428E-03 0.134E-03 -.854E-04
   -.121E+02 -.264E+02 -.264E+02   0.957E+01 0.263E+02 0.263E+02   0.254E+01 0.622E-01 0.622E-01   0.184E-03 -.103E-03 -.103E-03
   0.157E+02 -.289E+02 -.289E+02   -.131E+02 0.289E+02 0.289E+02   -.253E+01 0.232E-01 0.232E-01   0.797E-04 -.112E-03 -.112E-03
   -.195E+03 -.171E+03 0.195E+03   0.196E+03 0.171E+03 -.196E+03   -.846E+00 0.185E+00 0.846E+00   0.408E-03 -.280E-03 -.408E-03
   0.191E+03 -.191E+03 0.198E+03   -.192E+03 0.192E+03 -.198E+03   0.960E-01 -.960E-01 -.285E+00   -.100E-03 0.100E-03 0.676E-03
   0.217E+03 -.217E+03 -.217E+03   -.220E+03 0.220E+03 0.220E+03   0.283E+01 -.283E+01 -.283E+01   -.189E-03 0.189E-03 0.189E-03
   -.198E+03 -.191E+03 -.191E+03   0.198E+03 0.192E+03 0.192E+03   0.285E+00 -.960E-01 -.960E-01   -.676E-03 0.100E-03 0.100E-03
   -.195E+03 0.195E+03 -.171E+03   0.196E+03 -.196E+03 0.171E+03   -.846E+00 0.846E+00 0.185E+00   0.408E-03 -.408E-03 -.280E-03
   0.191E+03 0.198E+03 -.191E+03   -.192E+03 -.198E+03 0.192E+03   0.960E-01 -.285E+00 -.960E-01   -.100E-03 0.676E-03 0.100E-03
   0.171E+03 0.195E+03 0.195E+03   -.171E+03 -.196E+03 -.196E+03   -.185E+00 0.846E+00 0.846E+00   0.280E-03 -.408E-03 -.408E-03
   -.222E+03 0.222E+03 0.222E+03   0.225E+03 -.225E+03 -.225E+03   -.340E+01 0.340E+01 0.340E+01   -.418E-04 0.418E-04 0.418E-04
   -.179E+03 -.173E+03 0.190E+03   0.179E+03 0.173E+03 -.190E+03   -.808E-01 0.179E-01 -.237E+00   0.871E-04 -.216E-03 -.247E-04
   -.184E+03 -.195E+03 -.191E+03   0.184E+03 0.195E+03 0.190E+03   -.160E-01 0.525E-02 0.206E+00   -.304E-03 0.865E-04 0.169E-03
   -.179E+03 0.190E+03 -.173E+03   0.179E+03 -.190E+03 0.173E+03   -.808E-01 -.237E+00 0.179E-01   0.871E-04 -.247E-04 -.216E-03
   -.186E+03 0.195E+03 0.186E+03   0.186E+03 -.194E+03 -.186E+03   -.208E+00 -.659E+00 0.208E+00   0.387E-04 0.224E-04 -.387E-04
   0.196E+03 0.195E+03 0.195E+03   -.196E+03 -.195E+03 -.195E+03   -.244E+00 0.795E-01 0.795E-01   0.539E-03 -.153E-03 -.153E-03
   0.217E+03 0.202E+03 -.217E+03   -.220E+03 -.205E+03 0.220E+03   0.320E+01 0.234E+01 -.320E+01   -.742E-04 0.812E-03 0.742E-04
   0.190E+03 -.179E+03 -.179E+03   -.190E+03 0.179E+03 0.179E+03   -.553E+00 -.106E+00 -.106E+00   -.902E-04 -.132E-04 -.132E-04
   0.191E+03 -.195E+03 0.184E+03   -.190E+03 0.195E+03 -.184E+03   -.206E+00 0.525E-02 0.160E-01   -.169E-03 0.865E-04 0.304E-03
   -.195E+03 -.196E+03 0.195E+03   0.195E+03 0.196E+03 -.195E+03   -.795E-01 0.244E+00 0.795E-01   0.153E-03 -.539E-03 -.153E-03
   -.186E+03 0.186E+03 0.195E+03   0.186E+03 -.186E+03 -.194E+03   -.208E+00 0.208E+00 -.659E+00   0.387E-04 -.387E-04 0.224E-04
   0.173E+03 0.179E+03 0.190E+03   -.173E+03 -.179E+03 -.190E+03   -.179E-01 0.808E-01 -.237E+00   0.216E-03 -.871E-04 -.247E-04
   0.217E+03 -.217E+03 0.202E+03   -.220E+03 0.220E+03 -.205E+03   0.320E+01 -.320E+01 0.234E+01   -.742E-04 0.742E-04 0.812E-03
   0.179E+03 -.190E+03 -.179E+03   -.179E+03 0.190E+03 0.179E+03   0.106E+00 0.553E+00 -.106E+00   0.132E-04 0.902E-04 -.132E-04
   0.191E+03 0.184E+03 -.195E+03   -.190E+03 -.184E+03 0.195E+03   -.206E+00 0.160E-01 0.525E-02   -.169E-03 0.304E-03 0.865E-04
   -.190E+03 0.179E+03 -.173E+03   0.190E+03 -.179E+03 0.173E+03   0.237E+00 0.808E-01 0.179E-01   0.247E-04 -.871E-04 -.216E-03
   -.184E+03 -.191E+03 -.195E+03   0.184E+03 0.190E+03 0.195E+03   -.160E-01 0.206E+00 0.525E-02   -.304E-03 0.169E-03 0.865E-04
   -.190E+03 -.173E+03 0.179E+03   0.190E+03 0.173E+03 -.179E+03   0.237E+00 0.179E-01 0.808E-01   0.247E-04 -.216E-03 -.871E-04
   0.179E+03 -.179E+03 -.190E+03   -.179E+03 0.179E+03 0.190E+03   0.106E+00 -.106E+00 0.553E+00   0.132E-04 -.132E-04 0.902E-04
   -.195E+03 0.195E+03 -.196E+03   0.195E+03 -.195E+03 0.196E+03   -.795E-01 0.795E-01 0.244E+00   0.153E-03 -.153E-03 -.539E-03
   0.173E+03 0.190E+03 0.179E+03   -.173E+03 -.190E+03 -.179E+03   -.179E-01 -.237E+00 0.808E-01   0.216E-03 -.247E-04 -.871E-04
   -.202E+03 -.217E+03 -.217E+03   0.205E+03 0.220E+03 0.220E+03   -.234E+01 -.320E+01 -.320E+01   -.812E-03 0.742E-04 0.742E-04
   -.195E+03 0.186E+03 0.186E+03   0.194E+03 -.186E+03 -.186E+03   0.659E+00 0.208E+00 0.208E+00   -.224E-04 -.387E-04 -.387E-04
   0.195E+03 0.184E+03 -.191E+03   -.195E+03 -.184E+03 0.190E+03   -.525E-02 0.160E-01 0.206E+00   -.865E-04 0.304E-03 0.169E-03
   0.195E+03 -.191E+03 0.184E+03   -.195E+03 0.190E+03 -.184E+03   -.525E-02 0.206E+00 0.160E-01   -.865E-04 0.169E-03 0.304E-03
 -----------------------------------------------------------------------------------------------
   -.801E+00 0.801E+00 0.801E+00   0.369E-12 0.171E-12 -.284E-13   0.804E+00 -.804E+00 -.804E+00   -.119E-02 0.119E-02 0.119E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00339     -0.00032     -0.00032         0.010121      0.003372      0.003372
      2.38184      7.19216      7.19216         0.001932      0.027080      0.027080
      4.80168     -0.00032      4.79797        -0.003372      0.003372     -0.010121
      4.80168      4.79797     -0.00032        -0.003372     -0.010121      0.003372
      7.21193      2.41952      7.19216        -0.027080     -0.001932      0.027080
      7.21193      7.19216      2.41952        -0.027080      0.027080     -0.001932
      1.66363      3.13773      3.13773        -0.294418      0.294418      0.294418
      1.20925      1.19456      6.02712        -0.006286     -0.024080     -0.003903
      8.38009      8.39050      6.02400        -0.005013     -0.017887      0.005013
      3.61821      1.18315      8.42551         0.016303     -0.016303     -0.013977
      5.99998      8.40411      8.40411         0.012277     -0.012277     -0.012277
      1.22299      3.57837      8.37590        -0.016795      0.016795     -0.049060
      8.38009      6.02400      8.39050        -0.005013      0.005013     -0.017887
      3.60681      3.59212      6.02712         0.024080      0.006286     -0.003903
      6.01358      6.02400      6.02400         0.017887      0.005013      0.005013
      3.61821      8.42551      1.18315         0.016303     -0.013977     -0.016303
      3.60681      6.02712      3.59212         0.024080     -0.003903      0.006286
      1.20925      6.02712      1.19456        -0.006286     -0.003903     -0.024080
      1.22299      8.37590      3.57837        -0.016795     -0.049060      0.016795
      8.37697      3.59212      1.19456         0.003903      0.006286     -0.024080
      8.37697      1.19456      3.59212         0.003903     -0.024080      0.006286
      5.97857      1.18315      1.18315         0.013977     -0.016303     -0.016303
      6.02818      3.57837      3.57837         0.049060      0.016795      0.016795
      1.02212      1.06940      3.77924         0.006590      0.010274     -0.006590
      6.12713      8.27696      6.14042         0.002249     -0.002249     -0.006565
      3.74161      1.05976      1.05976         0.016649     -0.016649     -0.016649
      8.26367      8.27696      8.27696         0.006565     -0.002249     -0.002249
      1.02212      3.77924      1.06940         0.006590     -0.006590      0.010274
      6.12713      6.14042      8.27696         0.002249     -0.006565     -0.002249
      3.73196      3.77924      3.77924        -0.010274     -0.006590     -0.006590
      8.24080      6.16329      6.16329         0.005673     -0.005673     -0.005673
      1.05971      5.86360      8.50849        -0.017577     -0.001172     -0.027651
      3.47711      8.28186      3.45173        -0.007585     -0.002009     -0.011302
      1.05971      8.50849      5.86360        -0.017577     -0.027651     -0.001172
      3.47762      6.13602      1.32374         0.000082     -0.014404     -0.000082
      3.73138      8.52851      8.52851         0.018431     -0.009887     -0.009887
      1.36756      6.09829      3.43381         0.025878     -0.086161     -0.025878
      3.71585      5.87404      5.87404         0.022403      0.032819      0.032819
      1.34963      8.28186      1.32425         0.011302     -0.002009      0.007585
      5.87558      1.06998      8.52851         0.009887     -0.018431     -0.009887
      3.47762      1.32374      6.13602         0.000082     -0.000082     -0.014404
      8.54048      3.74165      8.50849         0.001172      0.017577     -0.027651
      1.36756      3.43381      6.09829         0.025878     -0.025878     -0.086161
      8.53005      1.08552      5.87404        -0.032819     -0.022403      0.032819
      1.34963      1.32425      8.28186         0.011302      0.007585     -0.002009
      5.89560      3.74165      5.86360         0.027651      0.017577     -0.001172
      3.47711      3.45173      8.28186        -0.007585     -0.011302     -0.002009
      5.89560      5.86360      3.74165         0.027651     -0.001172      0.017577
      8.53005      5.87404      1.08552        -0.032819      0.032819     -0.022403
      5.87558      8.52851      1.06998         0.009887     -0.009887     -0.018431
      8.54048      8.50849      3.74165         0.001172     -0.027651      0.017577
      8.30580      3.43381      3.43381         0.086161     -0.025878     -0.025878
      8.26806      1.32374      1.32374         0.014404     -0.000082     -0.000082
      6.12223      1.32425      3.45173         0.002009      0.007585     -0.011302
      6.12223      3.45173      1.32425         0.002009     -0.011302      0.007585
 -----------------------------------------------------------------------------------
    total drift:                                0.000926     -0.000926     -0.000926


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.63474290 eV

  energy  without entropy=     -299.63474290  energy(sigma->0) =     -299.63474290
 
 d Force = 0.2010872E-01[ 0.115E-01, 0.288E-01]  d Energy = 0.2110172E-01-0.993E-03
 d Force = 0.1442159E+01[ 0.132E+01, 0.156E+01]  d Ewald  = 0.1442053E+01 0.106E-03


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


    POTLOK:  cpu time    0.3030: real time    0.3046


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)         0.517792
  left and right image   0.424829  0.425231 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00312      0.00404      0.00404        -0.001616     -0.002090     -0.002090
     -0.00032     -0.00082     -0.00082         0.000166      0.000424      0.000424
     -0.00404      0.00404     -0.00312         0.002090     -0.002090      0.001616
     -0.00404     -0.00312      0.00404         0.002090      0.001616     -0.002090
      0.00082      0.00032     -0.00082        -0.000424     -0.000166      0.000424
      0.00082     -0.00082      0.00032        -0.000424      0.000424     -0.000166
     -0.56754      0.56754      0.56754         0.293870     -0.293870     -0.293870
     -0.00432     -0.00686     -0.01753         0.002238      0.003553      0.009075
      0.00106      0.00047     -0.00106        -0.000551     -0.000244      0.000551
      0.00823     -0.00823     -0.00074        -0.004262      0.004262      0.000384
      0.00094     -0.00094     -0.00094        -0.000486      0.000486      0.000486
     -0.00507      0.00507      0.01687         0.002626     -0.002626     -0.008733
      0.00106     -0.00106      0.00047        -0.000551      0.000551     -0.000244
      0.00686      0.00432     -0.01753        -0.003553     -0.002238      0.009075
     -0.00047     -0.00106     -0.00106         0.000244      0.000551      0.000551
      0.00823     -0.00074     -0.00823        -0.004262      0.000384      0.004262
      0.00686     -0.01753      0.00432        -0.003553      0.009075     -0.002238
     -0.00432     -0.01753     -0.00686         0.002238      0.009075      0.003553
     -0.00507      0.01687      0.00507         0.002626     -0.008733     -0.002626
      0.01753      0.00432     -0.00686        -0.009075     -0.002238      0.003553
      0.01753     -0.00686      0.00432        -0.009075      0.003553     -0.002238
      0.00074     -0.00823     -0.00823        -0.000384      0.004262      0.004262
     -0.01687      0.00507      0.00507         0.008733     -0.002626     -0.002626
      0.02292      0.06414     -0.02292        -0.011867     -0.033210      0.011867
     -0.00021      0.00021     -0.00197         0.000109     -0.000109      0.001019
      0.03146     -0.03146     -0.03146        -0.016289      0.016289      0.016289
      0.00197      0.00021      0.00021        -0.001019     -0.000109     -0.000109
      0.02292     -0.02292      0.06414        -0.011867      0.011867     -0.033210
     -0.00021     -0.00197      0.00021         0.000109      0.001019     -0.000109
     -0.06414     -0.02292     -0.02292         0.033210      0.011867      0.011867
      0.00165     -0.00165     -0.00165        -0.000853      0.000853      0.000853
      0.00001     -0.00680      0.00918        -0.000006      0.003523     -0.004751
     -0.00187      0.00028      0.00027         0.000970     -0.000143     -0.000142
      0.00001      0.00918     -0.00680        -0.000006     -0.004751      0.003523
     -0.00035     -0.00666      0.00035         0.000183      0.003450     -0.000183
      0.00257     -0.00080     -0.00080        -0.001330      0.000412      0.000412
     -0.00002     -0.05855      0.00002         0.000010      0.030316     -0.000010
      0.00336     -0.00457     -0.00457        -0.001740      0.002365      0.002365
     -0.00027      0.00028      0.00187         0.000142     -0.000143     -0.000970
      0.00080     -0.00257     -0.00080        -0.000412      0.001330      0.000412
     -0.00035      0.00035     -0.00666         0.000183     -0.000183      0.003450
      0.00680     -0.00001      0.00918        -0.003523      0.000006     -0.004751
     -0.00002      0.00002     -0.05855         0.000010     -0.000010      0.030316
      0.00457     -0.00336     -0.00457        -0.002365      0.001740      0.002365
     -0.00027      0.00187      0.00028         0.000142     -0.000970     -0.000143
     -0.00918     -0.00001     -0.00680         0.004751      0.000006      0.003523
     -0.00187      0.00027      0.00028         0.000970     -0.000142     -0.000143
     -0.00918     -0.00680     -0.00001         0.004751      0.003523      0.000006
      0.00457     -0.00457     -0.00336        -0.002365      0.002365      0.001740
      0.00080     -0.00080     -0.00257        -0.000412      0.000412      0.001330
      0.00680      0.00918     -0.00001        -0.003523     -0.004751      0.000006
      0.05855      0.00002      0.00002        -0.030316     -0.000010     -0.000010
      0.00666      0.00035      0.00035        -0.003450     -0.000183     -0.000183
     -0.00028      0.00187      0.00027         0.000143     -0.000970     -0.000142
     -0.00028      0.00027      0.00187         0.000143     -0.000142     -0.000970
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
      0.00850      0.00128      0.00128
      0.00210      0.02750      0.02750
     -0.00128      0.00128     -0.00850
     -0.00128     -0.00850      0.00128
     -0.02750     -0.00210      0.02750
     -0.02750      0.02750     -0.00210
     -0.00055      0.00055      0.00055
     -0.00405     -0.02053      0.00517
     -0.00556     -0.01813      0.00556
      0.01204     -0.01204     -0.01359
      0.01179     -0.01179     -0.01179
     -0.01417      0.01417     -0.05779
     -0.00556      0.00556     -0.01813
      0.02053      0.00405      0.00517
      0.01813      0.00556      0.00556
      0.01204     -0.01359     -0.01204
      0.02053      0.00517      0.00405
     -0.00405      0.00517     -0.02053
     -0.01417     -0.05779      0.01417
     -0.00517      0.00405     -0.02053
     -0.00517     -0.02053      0.00405
      0.01359     -0.01204     -0.01204
      0.05779      0.01417      0.01417
     -0.00528     -0.02294      0.00528
      0.00236     -0.00236     -0.00555
      0.00036     -0.00036     -0.00036
      0.00555     -0.00236     -0.00236
     -0.00528      0.00528     -0.02294
      0.00236     -0.00555     -0.00236
      0.02294      0.00528      0.00528
      0.00482     -0.00482     -0.00482
     -0.01758      0.00235     -0.03240
     -0.00662     -0.00215     -0.01144
     -0.01758     -0.03240      0.00235
      0.00026     -0.01095     -0.00026
      0.01710     -0.00948     -0.00948
      0.02589     -0.05585     -0.02589
      0.02066      0.03518      0.03518
      0.01144     -0.00215      0.00662
      0.00948     -0.01710     -0.00948
      0.00026     -0.00026     -0.01095
     -0.00235      0.01758     -0.03240
      0.02589     -0.02589     -0.05585
     -0.03518     -0.02066      0.03518
      0.01144      0.00662     -0.00215
      0.03240      0.01758      0.00235
     -0.00662     -0.01144     -0.00215
      0.03240      0.00235      0.01758
     -0.03518      0.03518     -0.02066
      0.00948     -0.00948     -0.01710
     -0.00235     -0.03240      0.01758
      0.05585     -0.02589     -0.02589
      0.01095     -0.00026     -0.00026
      0.00215      0.00662     -0.01144
      0.00215     -0.01144      0.00662
 ----------------------------------------------
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.153E-01   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.3290
 eigenvalue spectrum of G is  3.3290


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


    WAVPRE:  cpu time   27.8956: real time   28.0433
    FEWALD:  cpu time    0.0020: real time    0.0020

 real space projection operators:
  total allocation   :      16174.38 KBytes
  max/ min on nodes  :       1378.67       1318.48

    ORTHCH:  cpu time    1.9055: real time    1.9175
     LOOP+:  cpu time  351.8614: real time  353.8067


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


    POTLOK:  cpu time    0.3228: real time    0.3257
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time   25.9972: real time   26.1428
 BZINTS: Fermi energy:  6.984894;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526200
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7046: real time    0.7076
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   27.0605: real time   27.2121

 eigenvalue-minimisations  :  7768
 total energy-change (2. order) : 0.4080529E-01  (-0.1173906E+00)
 number of electron     453.0000025 magnetization       0.1027469
 augmentation part      131.9810824 magnetization       0.0679500

 Broyden mixing:
  rms(total) = 0.57959E-01    rms(broyden)= 0.57599E-01
  rms(prec ) = 0.61851E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.74303750
  -Hartree energ DENC   =    -22831.50752509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49666490
  PAW double counting   =     63352.32348485   -66196.11412623
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.05538678
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.59394379 eV

  energy without entropy =     -299.59394379  energy(sigma->0) =     -299.59394379


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




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


    POTLOK:  cpu time    0.3057: real time    0.3076
    SETDIJ:  cpu time    0.0275: real time    0.0276
     EDDAV:  cpu time   19.5491: real time   19.6577
 BZINTS: Fermi energy:  6.983490;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.525452
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6876: real time    0.6905
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time   20.5791: real time   20.6926

 eigenvalue-minimisations  :  5468
 total energy-change (2. order) :-0.4642390E-01  (-0.4765806E-01)
 number of electron     453.0000025 magnetization       0.1030723
 augmentation part      131.9941516 magnetization       0.0682089

 Broyden mixing:
  rms(total) = 0.42084E-01    rms(broyden)= 0.42062E-01
  rms(prec ) = 0.54211E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6268
  0.6268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.74303750
  -Hartree energ DENC   =    -22831.21859176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.48900903
  PAW double counting   =     63359.38478032   -66203.11985553
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.43865433
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64036770 eV

  energy without entropy =     -299.64036770  energy(sigma->0) =     -299.64036770


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




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


    POTLOK:  cpu time    0.3020: real time    0.3039
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time   21.9870: real time   22.1102
 BZINTS: Fermi energy:  6.985755;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526500
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6933: real time    0.6965
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time   23.0186: real time   23.1470

 eigenvalue-minimisations  :  6360
 total energy-change (2. order) :-0.4344581E-02  (-0.2453041E-02)
 number of electron     453.0000024 magnetization       0.1032978
 augmentation part      131.9801352 magnetization       0.0685284

 Broyden mixing:
  rms(total) = 0.83328E-01    rms(broyden)= 0.83289E-01
  rms(prec ) = 0.12017E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4404
  0.7158  0.1651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.74303750
  -Hartree energ DENC   =    -22831.62504250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50200181
  PAW double counting   =     63357.80442763   -66201.62027514
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.96876864
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64471228 eV

  energy without entropy =     -299.64471228  energy(sigma->0) =     -299.64471228


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




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


    POTLOK:  cpu time    0.2784: real time    0.2799
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time   21.5372: real time   21.6570
 BZINTS: Fermi energy:  6.984626;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.524851
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6921: real time    0.6953
    MIXING:  cpu time    0.0060: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   22.5429: real time   22.6676

 eigenvalue-minimisations  :  6226
 total energy-change (2. order) : 0.5225437E-02  (-0.1365296E-02)
 number of electron     453.0000025 magnetization       0.1035712
 augmentation part      131.9784192 magnetization       0.0680085

 Broyden mixing:
  rms(total) = 0.26125E-01    rms(broyden)= 0.26062E-01
  rms(prec ) = 0.33636E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4130
  0.5464  0.5464  0.1460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.74303750
  -Hartree energ DENC   =    -22831.62015725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50197103
  PAW double counting   =     63356.96230608   -66200.78396276
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.96258851
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.63948684 eV

  energy without entropy =     -299.63948684  energy(sigma->0) =     -299.63948684


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




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


    POTLOK:  cpu time    0.2904: real time    0.2922
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time   21.4867: real time   21.6072
 BZINTS: Fermi energy:  6.984915;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527038
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.6937: real time    0.6969
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time   22.5065: real time   22.6321

 eigenvalue-minimisations  :  6200
 total energy-change (2. order) :-0.2107626E-02  (-0.2101358E-03)
 number of electron     453.0000025 magnetization       0.1042047
 augmentation part      131.9853614 magnetization       0.0696886

 Broyden mixing:
  rms(total) = 0.24540E-01    rms(broyden)= 0.24525E-01
  rms(prec ) = 0.31739E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6059
  1.0606  1.0606  0.1708  0.1316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.74303750
  -Hartree energ DENC   =    -22831.44435087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49699915
  PAW double counting   =     63356.20350005   -66199.99370588
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.16698148
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64159447 eV

  energy without entropy =     -299.64159447  energy(sigma->0) =     -299.64159447


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




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


    POTLOK:  cpu time    0.2935: real time    0.2954
    SETDIJ:  cpu time    0.0271: real time    0.0273
     EDDAV:  cpu time   21.9370: real time   22.0571
 BZINTS: Fermi energy:  6.983173;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.525960
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.6894: real time    0.6925
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time   22.9574: real time   23.0826

 eigenvalue-minimisations  :  6408
 total energy-change (2. order) : 0.1087341E-02  (-0.8333344E-04)
 number of electron     453.0000025 magnetization       0.1044127
 augmentation part      132.0014592 magnetization       0.0695338

 Broyden mixing:
  rms(total) = 0.12975E-01    rms(broyden)= 0.12967E-01
  rms(prec ) = 0.16156E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6616
  1.2567  1.2567  0.4942  0.1703  0.1302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.74303750
  -Hartree energ DENC   =    -22831.00454311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.48517704
  PAW double counting   =     63353.26294064   -66196.97554795
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.67147830
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64050713 eV

  energy without entropy =     -299.64050713  energy(sigma->0) =     -299.64050713


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




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


    POTLOK:  cpu time    0.3244: real time    0.3263
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time   21.5035: real time   21.6182
 BZINTS: Fermi energy:  6.984847;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526071
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7068: real time    0.7102
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time   22.5731: real time   22.6932

 eigenvalue-minimisations  :  6192
 total energy-change (2. order) : 0.3992791E-04  (-0.5408090E-04)
 number of electron     453.0000025 magnetization       0.1048171
 augmentation part      131.9814439 magnetization       0.0697248

 Broyden mixing:
  rms(total) = 0.12191E-01    rms(broyden)= 0.12185E-01
  rms(prec ) = 0.16504E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7297
  1.8776  1.2193  0.7701  0.1300  0.1690  0.2122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.74303750
  -Hartree energ DENC   =    -22831.55895555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50097314
  PAW double counting   =     63353.11012537   -66196.91826739
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.03728734
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64046720 eV

  energy without entropy =     -299.64046720  energy(sigma->0) =     -299.64046720


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




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


    POTLOK:  cpu time    0.3006: real time    0.3023
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time   21.5325: real time   21.6537
 BZINTS: Fermi energy:  6.986094;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526191
       DOS:  cpu time    0.0030: real time    0.0031
    CHARGE:  cpu time    0.6812: real time    0.6844
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time   22.5516: real time   22.6779

 eigenvalue-minimisations  :  6176
 total energy-change (2. order) :-0.8094090E-04  (-0.3497286E-04)
 number of electron     453.0000025 magnetization       0.1049266
 augmentation part      131.9674014 magnetization       0.0700968

 Broyden mixing:
  rms(total) = 0.73791E-02    rms(broyden)= 0.73729E-02
  rms(prec ) = 0.10410E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7272
  2.3099  1.0300  0.8857  0.3740  0.1300  0.1677  0.1930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.74303750
  -Hartree energ DENC   =    -22831.92042532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.51109650
  PAW double counting   =     63352.46588363   -66196.33613485
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.62391267
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64054814 eV

  energy without entropy =     -299.64054814  energy(sigma->0) =     -299.64054814


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




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


    POTLOK:  cpu time    0.2890: real time    0.2906
    SETDIJ:  cpu time    0.0268: real time    0.0270
     EDDAV:  cpu time   20.0179: real time   20.1305
 BZINTS: Fermi energy:  6.984476;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526095
       DOS:  cpu time    0.0030: real time    0.0031
    CHARGE:  cpu time    0.7044: real time    0.7080
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   21.0498: real time   21.1678

 eigenvalue-minimisations  :  5680
 total energy-change (2. order) : 0.9352386E-04  (-0.9503810E-05)
 number of electron     453.0000025 magnetization       0.1049519
 augmentation part      131.9848987 magnetization       0.0699625

 Broyden mixing:
  rms(total) = 0.21654E-02    rms(broyden)= 0.21616E-02
  rms(prec ) = 0.25656E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7135
  2.4226  0.9345  0.7683  0.7683  0.3283  0.1300  0.1678  0.1880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.74303750
  -Hartree energ DENC   =    -22831.42651047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49709617
  PAW double counting   =     63351.26262009   -66195.04724478
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.18936019
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64045462 eV

  energy without entropy =     -299.64045462  energy(sigma->0) =     -299.64045462


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




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


    POTLOK:  cpu time    0.3155: real time    0.3174
    SETDIJ:  cpu time    0.0272: real time    0.0274
     EDDAV:  cpu time   13.2069: real time   13.2804
 BZINTS: Fermi energy:  6.984511;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526090
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7033: real time    0.7069
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   14.2647: real time   14.3439

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) :-0.3093029E-04  (-0.2514705E-05)
 number of electron     453.0000025 magnetization       0.1049387
 augmentation part      131.9858545 magnetization       0.0700554

 Broyden mixing:
  rms(total) = 0.27724E-02    rms(broyden)= 0.27714E-02
  rms(prec ) = 0.38256E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6815
  2.4435  0.9415  0.8394  0.8394  0.3473  0.1300  0.1679  0.1897  0.2345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.74303750
  -Hartree energ DENC   =    -22831.42020788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49709141
  PAW double counting   =     63350.79793487   -66194.57957701
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.19867149
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64048555 eV

  energy without entropy =     -299.64048555  energy(sigma->0) =     -299.64048555


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time    0.3151: real time    0.3170
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time   10.8913: real time   10.9519
 BZINTS: Fermi energy:  6.984544;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526089
       DOS:  cpu time    0.0031: real time    0.0032
    CHARGE:  cpu time    0.6917: real time    0.6955
    MIXING:  cpu time    0.0088: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   11.9371: real time   12.0034

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.2647779E-04  (-0.1276530E-05)
 number of electron     453.0000025 magnetization       0.1048622
 augmentation part      131.9849225 magnetization       0.0699529

 Broyden mixing:
  rms(total) = 0.13076E-02    rms(broyden)= 0.13066E-02
  rms(prec ) = 0.15218E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.4768  1.3328  1.3328  0.9711  0.6089  0.3347  0.1300  0.1678  0.1861  0.1953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.74303750
  -Hartree energ DENC   =    -22831.44952662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49803644
  PAW double counting   =     63350.48030387   -66194.26645080
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.16576651
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64045907 eV

  energy without entropy =     -299.64045907  energy(sigma->0) =     -299.64045907


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2926: real time    0.2945
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time   10.5480: real time   10.6114
 BZINTS: Fermi energy:  6.984569;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526085
       DOS:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time   10.8700: real time   10.9354

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.1012078E-05  (-0.3557192E-06)
 number of electron     453.0000025 magnetization       0.1048622
 augmentation part      131.9849225 magnetization       0.0699529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.74303750
  -Hartree energ DENC   =    -22831.45580020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49823687
  PAW double counting   =     63350.19359492   -66193.98060649
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.15882771
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64045806 eV

  energy without entropy =     -299.64045806  energy(sigma->0) =     -299.64045806


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




 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 -74.4645       2 -74.3646       3 -74.4645       4 -74.4645       5 -74.3646
       6 -74.3646       7 -74.5156       8 -66.6157       9 -66.5691      10 -66.5926
      11 -66.5516      12 -66.4847      13 -66.5691      14 -66.6157      15 -66.5691
      16 -66.5926      17 -66.6157      18 -66.6157      19 -66.4847      20 -66.6157
      21 -66.6157      22 -66.5926      23 -66.4847      24 -85.5280      25 -85.6101
      26 -85.1212      27 -85.6101      28 -85.5280      29 -85.6101      30 -85.5280
      31 -85.0865      32 -85.4346      33 -85.5695      34 -85.4346      35 -85.5275
      36 -85.5737      37 -85.1571      38 -85.4375      39 -85.5695      40 -85.5737
      41 -85.5275      42 -85.4346      43 -85.1571      44 -85.4375      45 -85.5695
      46 -85.4346      47 -85.5695      48 -85.4346      49 -85.4375      50 -85.5737
      51 -85.4346      52 -85.1571      53 -85.5275      54 -85.5695      55 -85.5695
 
 
 
 E-fermi :   6.9846     XC(G=0): -10.6637     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6827      1.00000
      2     -51.6822      1.00000
      3     -51.6822      1.00000
      4     -51.6810      1.00000
      5     -51.6810      1.00000
      6     -51.6806      1.00000
      7     -51.6360      1.00000
      8     -51.6358      1.00000
      9     -51.6358      1.00000
     10     -51.6343      1.00000
     11     -51.6338      1.00000
     12     -51.6338      1.00000
     13     -51.6336      1.00000
     14     -51.6311      1.00000
     15     -51.6311      1.00000
     16     -51.6285      1.00000
     17     -51.6285      1.00000
     18     -51.6276      1.00000
     19     -51.6221      1.00000
     20     -51.6184      1.00000
     21     -51.6184      1.00000
     22     -51.6066      1.00000
     23     -51.6063      1.00000
     24     -51.6063      1.00000
     25     -51.6062      1.00000
     26     -51.6062      1.00000
     27     -51.6052      1.00000
     28     -51.6052      1.00000
     29     -51.6051      1.00000
     30     -51.6046      1.00000
     31     -51.5992      1.00000
     32     -51.5992      1.00000
     33     -51.5988      1.00000
     34     -51.5975      1.00000
     35     -51.5975      1.00000
     36     -51.5874      1.00000
     37     -51.5655      1.00000
     38     -51.5650      1.00000
     39     -51.5650      1.00000
     40     -51.5554      1.00000
     41     -51.5554      1.00000
     42     -51.5554      1.00000
     43     -51.5410      1.00000
     44     -51.5410      1.00000
     45     -51.5410      1.00000
     46     -51.4372      1.00000
     47     -51.4372      1.00000
     48     -51.4372      1.00000
     49      -8.7823      1.00000
     50      -7.9491      1.00000
     51      -7.9141      1.00000
     52      -7.9141      1.00000
     53      -7.8672      1.00000
     54      -7.8672      1.00000
     55      -7.8439      1.00000
     56      -7.1885      1.00000
     57      -6.9434      1.00000
     58      -6.9434      1.00000
     59      -6.8808      1.00000
     60      -6.8686      1.00000
     61      -6.8686      1.00000
     62      -6.7774      1.00000
     63      -6.7774      1.00000
     64      -6.7390      1.00000
     65      -6.7187      1.00000
     66      -6.7187      1.00000
     67      -6.5276      1.00000
     68      -6.5113      1.00000
     69      -6.5113      1.00000
     70      -6.4577      1.00000
     71      -6.3517      1.00000
     72      -6.3517      1.00000
     73      -6.2023      1.00000
     74      -6.2023      1.00000
     75      -6.1800      1.00000
     76      -6.1263      1.00000
     77      -6.0202      1.00000
     78      -5.8827      1.00000
     79      -5.8827      1.00000
     80      -5.7855      1.00000
     81      -1.5804      1.00000
     82      -0.7729      1.00000
     83      -0.3969      1.00000
     84      -0.2337      1.00000
     85      -0.2337      1.00000
     86       0.0426      1.00000
     87       0.0426      1.00000
     88       0.0750      1.00000
     89       0.1295      1.00000
     90       0.1295      1.00000
     91       0.4093      1.00000
     92       0.4093      1.00000
     93       0.4733      1.00000
     94       0.5994      1.00000
     95       0.5994      1.00000
     96       0.8517      1.00000
     97       0.9577      1.00000
     98       0.9577      1.00000
     99       1.0268      1.00000
    100       1.0268      1.00000
    101       1.0462      1.00000
    102       1.1316      1.00000
    103       1.1597      1.00000
    104       1.1597      1.00000
    105       1.3768      1.00000
    106       1.6727      1.00000
    107       1.6727      1.00000
    108       1.7945      1.00000
    109       1.7945      1.00000
    110       1.8356      1.00000
    111       1.8490      1.00000
    112       1.9286      1.00000
    113       1.9286      1.00000
    114       1.9416      1.00000
    115       1.9416      1.00000
    116       1.9620      1.00000
    117       1.9788      1.00000
    118       1.9861      1.00000
    119       1.9861      1.00000
    120       2.0514      1.00000
    121       2.0514      1.00000
    122       2.0560      1.00000
    123       2.0998      1.00000
    124       2.1199      1.00000
    125       2.1199      1.00000
    126       2.1539      1.00000
    127       2.2173      1.00000
    128       2.2906      1.00000
    129       2.2906      1.00000
    130       2.3475      1.00000
    131       2.3475      1.00000
    132       2.4832      1.00000
    133       2.4832      1.00000
    134       2.5284      1.00000
    135       2.5284      1.00000
    136       2.8339      1.00000
    137       2.8728      1.00000
    138       2.8874      1.00000
    139       2.8874      1.00000
    140       2.9117      1.00000
    141       2.9634      1.00000
    142       2.9634      1.00000
    143       2.9760      1.00000
    144       3.0174      1.00000
    145       3.0174      1.00000
    146       3.0350      1.00000
    147       3.0760      1.00000
    148       3.0760      1.00000
    149       3.0843      1.00000
    150       3.0843      1.00000
    151       3.2233      1.00000
    152       3.2485      1.00000
    153       3.2485      1.00000
    154       3.2647      1.00000
    155       3.4194      1.00000
    156       3.4194      1.00000
    157       3.5486      1.00000
    158       3.6229      1.00000
    159       3.8442      1.00000
    160       3.9627      1.00000
    161       3.9627      1.00000
    162       4.0820      1.00000
    163       4.0820      1.00000
    164       4.1629      1.00000
    165       4.2021      1.00000
    166       4.2021      1.00000
    167       4.2262      1.00000
    168       4.4600      1.00000
    169       4.5061      1.00000
    170       4.5061      1.00000
    171       4.6922      1.00000
    172       4.7055      1.00000
    173       4.7055      1.00000
    174       4.8029      1.00000
    175       4.8029      1.00000
    176       4.8845      1.00000
    177       5.1118      1.00000
    178       5.1118      1.00000
    179       5.1572      1.00000
    180       5.1572      1.00000
    181       5.1965      1.00000
    182       5.2919      1.00000
    183       5.2919      1.00000
    184       5.2981      1.00000
    185       5.3468      1.00000
    186       5.5489      1.00000
    187       5.5843      1.00000
    188       5.5843      1.00000
    189       5.6121      1.00000
    190       5.6225      1.00000
    191       5.6225      1.00000
    192       5.6279      1.00000
    193       5.6329      1.00000
    194       5.6369      1.00000
    195       5.6369      1.00000
    196       5.6550      1.00000
    197       5.6550      1.00000
    198       5.6671      1.00000
    199       5.6671      1.00000
    200       5.6687      1.00000
    201       5.6990      1.00000
    202       5.7058      1.00000
    203       5.7058      1.00000
    204       5.7472      1.00000
    205       5.7472      1.00000
    206       5.7691      1.00000
    207       5.7799      1.00000
    208       5.8172      1.00000
    209       5.8172      1.00000
    210       5.8864      1.00000
    211       5.8864      1.00000
    212       5.9715      1.00000
    213       5.9931      1.00000
    214       5.9931      1.00000
    215       6.0763      1.00000
    216       6.0943      1.00000
    217       6.0943      1.00000
    218       6.1040      1.00000
    219       6.2486      1.00000
    220       6.2486      1.00000
    221       6.2742      1.00000
    222       6.3525      1.00000
    223       6.3525      1.00000
    224       6.3528      1.00000
    225       6.4340      1.13786
    226       6.5424      1.20419
    227       6.5934      1.20382
    228       6.5934      1.21800
    229       6.6280      0.92678
    230       6.6280      0.80581
    231       6.7371      0.51006
    232       6.7828      0.30642
    233       6.7828      0.25718
    234       6.9651      0.00251
    235       6.9739      0.00061
    236       6.9739      0.00050
    237       7.9734      0.00000
    238       7.9734      0.00000
    239       7.9812      0.00000
    240       8.0004      0.00000
    241       8.0004      0.00000
    242       8.0697      0.00000
    243       8.0697      0.00000
    244       8.0726      0.00000
    245       8.1006      0.00000
    246       8.1414      0.00000
    247       8.1751      0.00000
    248       8.1751      0.00000
    249       8.2194      0.00000
    250       8.2279      0.00000
    251       8.2279      0.00000
    252       8.3797      0.00000
    253       8.3797      0.00000
    254       8.4547      0.00000
    255       8.4547      0.00000
    256       8.4709      0.00000
    257       8.6045      0.00000
    258       9.0430      0.00000
    259       9.2831      0.00000
    260       9.2831      0.00000
    261       9.8091      0.00000
    262      10.8057      0.00000
    263      10.8094      0.00000
    264      10.8094      0.00000
    265      11.0336      0.00000
    266      11.0594      0.00000
    267      11.0594      0.00000
    268      11.2131      0.00000
    269      11.2131      0.00000
    270      11.3962      0.00000
    271      11.5119      0.00000
    272      11.5119      0.00000
    273      11.6687      0.00000
    274      11.6687      0.00000
    275      11.7967      0.00000
    276      11.8229      0.00000
    277      12.0068      0.00000
    278      12.1619      0.00000
    279      12.1619      0.00000
    280      12.3051      0.00000
    281      12.3051      0.00000
    282      12.3893      0.00000
    283      12.5489      0.00000
    284      12.5981      0.00000
    285      12.5981      0.00000
    286      12.6916      0.00000
    287      12.7651      0.00000
    288      12.7651      0.00000
    289      12.9162      0.00000
    290      12.9706      0.00000
    291      12.9706      0.00000
    292      12.9905      0.00000
    293      12.9905      0.00000
    294      13.0411      0.00000
    295      13.0879      0.00000
    296      13.0907      0.00000
    297      13.0907      0.00000
    298      13.1810      0.00000
    299      13.1810      0.00000
    300      13.3210      0.00000
    301      13.3210      0.00000
    302      13.3581      0.00000
    303      13.6267      0.00000
    304      13.6267      0.00000
    305      13.6763      0.00000
    306      13.7451      0.00000
    307      13.8666      0.00000
    308      13.8666      0.00000
    309      14.2554      0.00000
    310      14.2554      0.00000
    311      14.4914      0.00000
    312      14.4914      0.00000
    313      14.7197      0.00000
    314      14.7197      0.00000
    315      14.8277      0.00000
    316      14.8446      0.00000
    317      14.8927      0.00000
    318      14.9521      0.00000
    319      14.9521      0.00000
    320      15.0025      0.00000
    321      15.0491      0.00000
    322      15.1601      0.00000
    323      15.1601      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6827      1.00000
      2     -51.6823      1.00000
      3     -51.6822      1.00000
      4     -51.6810      1.00000
      5     -51.6810      1.00000
      6     -51.6806      1.00000
      7     -51.6360      1.00000
      8     -51.6358      1.00000
      9     -51.6358      1.00000
     10     -51.6343      1.00000
     11     -51.6338      1.00000
     12     -51.6338      1.00000
     13     -51.6336      1.00000
     14     -51.6311      1.00000
     15     -51.6311      1.00000
     16     -51.6285      1.00000
     17     -51.6285      1.00000
     18     -51.6276      1.00000
     19     -51.6221      1.00000
     20     -51.6184      1.00000
     21     -51.6184      1.00000
     22     -51.6066      1.00000
     23     -51.6063      1.00000
     24     -51.6063      1.00000
     25     -51.6062      1.00000
     26     -51.6062      1.00000
     27     -51.6053      1.00000
     28     -51.6052      1.00000
     29     -51.6049      1.00000
     30     -51.6047      1.00000
     31     -51.5992      1.00000
     32     -51.5992      1.00000
     33     -51.5988      1.00000
     34     -51.5975      1.00000
     35     -51.5975      1.00000
     36     -51.5874      1.00000
     37     -51.5655      1.00000
     38     -51.5650      1.00000
     39     -51.5650      1.00000
     40     -51.5554      1.00000
     41     -51.5554      1.00000
     42     -51.5554      1.00000
     43     -51.5410      1.00000
     44     -51.5410      1.00000
     45     -51.5410      1.00000
     46     -51.4372      1.00000
     47     -51.4372      1.00000
     48     -51.4372      1.00000
     49      -8.5585      1.00000
     50      -8.5086      1.00000
     51      -7.8820      1.00000
     52      -7.8805      1.00000
     53      -7.8604      1.00000
     54      -7.8334      1.00000
     55      -7.3549      1.00000
     56      -7.3001      1.00000
     57      -7.1613      1.00000
     58      -7.0925      1.00000
     59      -7.0904      1.00000
     60      -6.9329      1.00000
     61      -6.7380      1.00000
     62      -6.7227      1.00000
     63      -6.6859      1.00000
     64      -6.6388      1.00000
     65      -6.6228      1.00000
     66      -6.6014      1.00000
     67      -6.5700      1.00000
     68      -6.4701      1.00000
     69      -6.4365      1.00000
     70      -6.3738      1.00000
     71      -6.3475      1.00000
     72      -6.3372      1.00000
     73      -6.3060      1.00000
     74      -6.2942      1.00000
     75      -6.2687      1.00000
     76      -6.0469      1.00000
     77      -5.9669      1.00000
     78      -5.9376      1.00000
     79      -5.9028      1.00000
     80      -5.8354      1.00000
     81      -1.0553      1.00000
     82      -0.9892      1.00000
     83      -0.5586      1.00000
     84      -0.3787      1.00000
     85      -0.0731      1.00000
     86       0.0256      1.00000
     87       0.0797      1.00000
     88       0.1734      1.00000
     89       0.2110      1.00000
     90       0.2201      1.00000
     91       0.2624      1.00000
     92       0.2753      1.00000
     93       0.3311      1.00000
     94       0.3427      1.00000
     95       0.4975      1.00000
     96       0.6079      1.00000
     97       0.6786      1.00000
     98       0.9680      1.00000
     99       1.0935      1.00000
    100       1.1483      1.00000
    101       1.1672      1.00000
    102       1.1841      1.00000
    103       1.3025      1.00000
    104       1.3656      1.00000
    105       1.3912      1.00000
    106       1.4422      1.00000
    107       1.4717      1.00000
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    109       1.5400      1.00000
    110       1.5614      1.00000
    111       1.7387      1.00000
    112       1.7990      1.00000
    113       1.8007      1.00000
    114       1.8153      1.00000
    115       1.8268      1.00000
    116       1.8622      1.00000
    117       1.8760      1.00000
    118       1.8944      1.00000
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    120       2.1048      1.00000
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    129       2.5368      1.00000
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    133       2.6043      1.00000
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    135       2.6516      1.00000
    136       2.6600      1.00000
    137       2.7275      1.00000
    138       2.7731      1.00000
    139       2.8237      1.00000
    140       2.8613      1.00000
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    142       2.9546      1.00000
    143       2.9827      1.00000
    144       3.0341      1.00000
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    146       3.0939      1.00000
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    148       3.1293      1.00000
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    157       3.5424      1.00000
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    159       3.8632      1.00000
    160       3.9012      1.00000
    161       3.9983      1.00000
    162       4.0101      1.00000
    163       4.0229      1.00000
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    166       4.1331      1.00000
    167       4.1564      1.00000
    168       4.1682      1.00000
    169       4.2792      1.00000
    170       4.2899      1.00000
    171       4.3312      1.00000
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    175       4.8910      1.00000
    176       4.9272      1.00000
    177       5.0979      1.00000
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    194       5.6126      1.00000
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    196       5.6347      1.00000
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    200       5.6763      1.00000
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    211       5.8425      1.00000
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    215       5.9993      1.00000
    216       6.0536      1.00000
    217       6.1301      1.00000
    218       6.1631      1.00000
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    220       6.1839      1.00000
    221       6.2232      1.00000
    222       6.3075      1.00000
    223       6.3148      1.00000
    224       6.3610      1.00000
    225       6.6588      1.11692
    226       6.7775      0.94401
    227       6.8136      0.86808
    228       6.9425      0.39584
    229       7.1031      0.07563
    230       7.1512      0.04567
    231       7.1831      0.01304
    232       7.2354      0.00091
    233       7.2831     -0.00268
    234       7.3104     -0.00016
    235       7.3659     -0.00006
    236       7.4117     -0.00005
    237       7.4676      0.00000
    238       7.4967      0.00000
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    240       7.5679      0.00000
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    242       7.6455      0.00000
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    244       7.7088      0.00000
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    248       8.0238      0.00000
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    250       8.1424      0.00000
    251       8.1551      0.00000
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    253       8.2349      0.00000
    254       8.2775      0.00000
    255       8.3239      0.00000
    256       8.3827      0.00000
    257       9.3657      0.00000
    258       9.5906      0.00000
    259      10.0332      0.00000
    260      10.0687      0.00000
    261      10.1480      0.00000
    262      10.3406      0.00000
    263      10.4109      0.00000
    264      10.4826      0.00000
    265      10.5501      0.00000
    266      10.7174      0.00000
    267      11.0574      0.00000
    268      11.1778      0.00000
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    270      11.3782      0.00000
    271      11.5045      0.00000
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    280      12.2101      0.00000
    281      12.4411      0.00000
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    283      12.6625      0.00000
    284      12.7646      0.00000
    285      12.7992      0.00000
    286      12.8085      0.00000
    287      12.8275      0.00000
    288      12.8740      0.00000
    289      12.8916      0.00000
    290      12.9130      0.00000
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    292      13.0437      0.00000
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    300      13.4052      0.00000
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    307      13.8576      0.00000
    308      13.9233      0.00000
    309      13.9519      0.00000
    310      13.9691      0.00000
    311      14.0201      0.00000
    312      14.1641      0.00000
    313      14.1887      0.00000
    314      14.2380      0.00000
    315      14.3039      0.00000
    316      14.3266      0.00000
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    318      14.4063      0.00000
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    320      14.6561      0.00000
    321      14.7002      0.00000
    322      14.7754      0.00000
    323      14.8826      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6826      1.00000
      2     -51.6823      1.00000
      3     -51.6823      1.00000
      4     -51.6810      1.00000
      5     -51.6810      1.00000
      6     -51.6806      1.00000
      7     -51.6360      1.00000
      8     -51.6358      1.00000
      9     -51.6358      1.00000
     10     -51.6343      1.00000
     11     -51.6338      1.00000
     12     -51.6338      1.00000
     13     -51.6336      1.00000
     14     -51.6311      1.00000
     15     -51.6311      1.00000
     16     -51.6285      1.00000
     17     -51.6285      1.00000
     18     -51.6276      1.00000
     19     -51.6221      1.00000
     20     -51.6184      1.00000
     21     -51.6184      1.00000
     22     -51.6066      1.00000
     23     -51.6063      1.00000
     24     -51.6063      1.00000
     25     -51.6062      1.00000
     26     -51.6062      1.00000
     27     -51.6053      1.00000
     28     -51.6052      1.00000
     29     -51.6049      1.00000
     30     -51.6047      1.00000
     31     -51.5992      1.00000
     32     -51.5992      1.00000
     33     -51.5988      1.00000
     34     -51.5975      1.00000
     35     -51.5975      1.00000
     36     -51.5874      1.00000
     37     -51.5655      1.00000
     38     -51.5650      1.00000
     39     -51.5650      1.00000
     40     -51.5554      1.00000
     41     -51.5554      1.00000
     42     -51.5554      1.00000
     43     -51.5410      1.00000
     44     -51.5410      1.00000
     45     -51.5410      1.00000
     46     -51.4372      1.00000
     47     -51.4372      1.00000
     48     -51.4372      1.00000
     49      -8.3739      1.00000
     50      -8.3173      1.00000
     51      -8.3102      1.00000
     52      -8.2787      1.00000
     53      -7.5767      1.00000
     54      -7.5389      1.00000
     55      -7.5058      1.00000
     56      -7.4653      1.00000
     57      -7.1086      1.00000
     58      -7.0967      1.00000
     59      -7.0540      1.00000
     60      -6.9188      1.00000
     61      -6.6440      1.00000
     62      -6.6431      1.00000
     63      -6.6190      1.00000
     64      -6.6058      1.00000
     65      -6.5731      1.00000
     66      -6.5615      1.00000
     67      -6.5245      1.00000
     68      -6.5107      1.00000
     69      -6.4761      1.00000
     70      -6.4147      1.00000
     71      -6.4146      1.00000
     72      -6.3720      1.00000
     73      -6.3629      1.00000
     74      -6.2883      1.00000
     75      -6.2647      1.00000
     76      -6.0212      1.00000
     77      -5.9923      1.00000
     78      -5.9658      1.00000
     79      -5.8796      1.00000
     80      -5.8744      1.00000
     81      -0.8203      1.00000
     82      -0.7242      1.00000
     83      -0.6842      1.00000
     84      -0.5125      1.00000
     85      -0.3328      1.00000
     86      -0.2915      1.00000
     87      -0.2282      1.00000
     88       0.2034      1.00000
     89       0.3047      1.00000
     90       0.3361      1.00000
     91       0.3706      1.00000
     92       0.4988      1.00000
     93       0.6249      1.00000
     94       0.6683      1.00000
     95       0.6875      1.00000
     96       0.7173      1.00000
     97       0.8126      1.00000
     98       0.8986      1.00000
     99       0.9270      1.00000
    100       0.9524      1.00000
    101       1.1106      1.00000
    102       1.1228      1.00000
    103       1.1464      1.00000
    104       1.1760      1.00000
    105       1.2038      1.00000
    106       1.2446      1.00000
    107       1.2461      1.00000
    108       1.2507      1.00000
    109       1.3216      1.00000
    110       1.3859      1.00000
    111       1.4881      1.00000
    112       1.5896      1.00000
    113       1.8583      1.00000
    114       1.9278      1.00000
    115       1.9661      1.00000
    116       1.9878      1.00000
    117       2.0118      1.00000
    118       2.0286      1.00000
    119       2.1141      1.00000
    120       2.1586      1.00000
    121       2.2881      1.00000
    122       2.2936      1.00000
    123       2.3453      1.00000
    124       2.4569      1.00000
    125       2.4894      1.00000
    126       2.5229      1.00000
    127       2.5571      1.00000
    128       2.5914      1.00000
    129       2.6413      1.00000
    130       2.6589      1.00000
    131       2.6752      1.00000
    132       2.7054      1.00000
    133       2.7115      1.00000
    134       2.7118      1.00000
    135       2.7250      1.00000
    136       2.7315      1.00000
    137       2.7676      1.00000
    138       2.7807      1.00000
    139       2.8022      1.00000
    140       2.8084      1.00000
    141       2.8381      1.00000
    142       2.8652      1.00000
    143       2.8895      1.00000
    144       2.9110      1.00000
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    146       3.0290      1.00000
    147       3.0439      1.00000
    148       3.0751      1.00000
    149       3.0782      1.00000
    150       3.1611      1.00000
    151       3.2093      1.00000
    152       3.2817      1.00000
    153       3.3451      1.00000
    154       3.3754      1.00000
    155       3.4315      1.00000
    156       3.6194      1.00000
    157       3.7378      1.00000
    158       3.8399      1.00000
    159       3.8700      1.00000
    160       3.9343      1.00000
    161       3.9643      1.00000
    162       3.9991      1.00000
    163       4.0849      1.00000
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    165       4.1327      1.00000
    166       4.1493      1.00000
    167       4.1930      1.00000
    168       4.2035      1.00000
    169       4.2773      1.00000
    170       4.3331      1.00000
    171       4.3964      1.00000
    172       4.4025      1.00000
    173       4.8450      1.00000
    174       4.8929      1.00000
    175       4.9276      1.00000
    176       4.9407      1.00000
    177       5.1920      1.00000
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    179       5.2309      1.00000
    180       5.2452      1.00000
    181       5.2725      1.00000
    182       5.3209      1.00000
    183       5.4003      1.00000
    184       5.4110      1.00000
    185       5.4148      1.00000
    186       5.4427      1.00000
    187       5.4625      1.00000
    188       5.4732      1.00000
    189       5.5483      1.00000
    190       5.5490      1.00000
    191       5.5795      1.00000
    192       5.5948      1.00000
    193       5.6001      1.00000
    194       5.6156      1.00000
    195       5.6384      1.00000
    196       5.6388      1.00000
    197       5.6429      1.00000
    198       5.6524      1.00000
    199       5.6618      1.00000
    200       5.6664      1.00000
    201       5.6704      1.00000
    202       5.6751      1.00000
    203       5.6910      1.00000
    204       5.7091      1.00000
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    206       5.7226      1.00000
    207       5.7252      1.00000
    208       5.7351      1.00000
    209       5.8123      1.00000
    210       5.8385      1.00000
    211       5.8919      1.00000
    212       5.9136      1.00000
    213       5.9197      1.00000
    214       5.9391      1.00000
    215       5.9446      1.00000
    216       5.9685      1.00000
    217       5.9722      1.00000
    218       5.9880      1.00000
    219       6.0251      1.00000
    220       6.0433      1.00000
    221       6.2088      1.00000
    222       6.2269      1.00000
    223       6.2880      1.00000
    224       6.3540      1.00000
    225       7.0697      0.53888
    226       7.1733      0.16210
    227       7.1868      0.08951
    228       7.2710     -0.05989
    229       7.2755     -0.02017
    230       7.2916     -0.01444
    231       7.3042     -0.01807
    232       7.3634     -0.01579
    233       7.4054     -0.01409
    234       7.4384     -0.00037
    235       7.4395     -0.00008
    236       7.4846     -0.00006
    237       7.5454      0.00000
    238       7.5980      0.00000
    239       7.6143      0.00000
    240       7.6237      0.00000
    241       7.6545      0.00000
    242       7.6646      0.00000
    243       7.6985      0.00000
    244       7.7053      0.00000
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    246       7.7493      0.00000
    247       7.7534      0.00000
    248       7.7980      0.00000
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    250       7.8538      0.00000
    251       7.8756      0.00000
    252       7.9602      0.00000
    253       8.0723      0.00000
    254       8.1635      0.00000
    255       8.2038      0.00000
    256       8.2588      0.00000
    257       9.5162      0.00000
    258       9.9953      0.00000
    259      10.0695      0.00000
    260      10.0941      0.00000
    261      10.3570      0.00000
    262      10.3718      0.00000
    263      10.4696      0.00000
    264      10.5418      0.00000
    265      10.5922      0.00000
    266      10.7048      0.00000
    267      10.7384      0.00000
    268      10.8626      0.00000
    269      10.9637      0.00000
    270      10.9796      0.00000
    271      11.0854      0.00000
    272      11.1319      0.00000
    273      11.3109      0.00000
    274      11.4544      0.00000
    275      11.6067      0.00000
    276      11.7854      0.00000
    277      11.9497      0.00000
    278      12.0002      0.00000
    279      12.0856      0.00000
    280      12.1704      0.00000
    281      12.2950      0.00000
    282      12.3871      0.00000
    283      12.5250      0.00000
    284      12.6059      0.00000
    285      12.7196      0.00000
    286      12.7810      0.00000
    287      12.8148      0.00000
    288      12.8553      0.00000
    289      12.8653      0.00000
    290      12.9966      0.00000
    291      13.0035      0.00000
    292      13.0998      0.00000
    293      13.1584      0.00000
    294      13.1823      0.00000
    295      13.2573      0.00000
    296      13.3189      0.00000
    297      13.3334      0.00000
    298      13.3853      0.00000
    299      13.3853      0.00000
    300      13.4360      0.00000
    301      13.4442      0.00000
    302      13.5484      0.00000
    303      13.5811      0.00000
    304      13.6193      0.00000
    305      13.6618      0.00000
    306      13.7090      0.00000
    307      13.7508      0.00000
    308      13.7959      0.00000
    309      13.8434      0.00000
    310      13.8587      0.00000
    311      14.0036      0.00000
    312      14.0376      0.00000
    313      14.2907      0.00000
    314      14.3212      0.00000
    315      14.3802      0.00000
    316      14.5701      0.00000
    317      14.5921      0.00000
    318      14.6167      0.00000
    319      14.7391      0.00000
    320      14.8909      0.00000
    321      14.9706      0.00000
    322      15.0439      0.00000
    323      15.0863      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6826      1.00000
      2     -51.6823      1.00000
      3     -51.6823      1.00000
      4     -51.6810      1.00000
      5     -51.6810      1.00000
      6     -51.6806      1.00000
      7     -51.6360      1.00000
      8     -51.6358      1.00000
      9     -51.6358      1.00000
     10     -51.6343      1.00000
     11     -51.6338      1.00000
     12     -51.6338      1.00000
     13     -51.6336      1.00000
     14     -51.6311      1.00000
     15     -51.6311      1.00000
     16     -51.6285      1.00000
     17     -51.6285      1.00000
     18     -51.6276      1.00000
     19     -51.6221      1.00000
     20     -51.6184      1.00000
     21     -51.6184      1.00000
     22     -51.6066      1.00000
     23     -51.6063      1.00000
     24     -51.6063      1.00000
     25     -51.6062      1.00000
     26     -51.6062      1.00000
     27     -51.6052      1.00000
     28     -51.6052      1.00000
     29     -51.6051      1.00000
     30     -51.6046      1.00000
     31     -51.5992      1.00000
     32     -51.5992      1.00000
     33     -51.5988      1.00000
     34     -51.5975      1.00000
     35     -51.5975      1.00000
     36     -51.5874      1.00000
     37     -51.5655      1.00000
     38     -51.5650      1.00000
     39     -51.5650      1.00000
     40     -51.5554      1.00000
     41     -51.5554      1.00000
     42     -51.5554      1.00000
     43     -51.5410      1.00000
     44     -51.5410      1.00000
     45     -51.5410      1.00000
     46     -51.4372      1.00000
     47     -51.4372      1.00000
     48     -51.4372      1.00000
     49      -8.2853      1.00000
     50      -8.2702      1.00000
     51      -8.2417      1.00000
     52      -8.2417      1.00000
     53      -7.7868      1.00000
     54      -7.7868      1.00000
     55      -7.7665      1.00000
     56      -7.5715      1.00000
     57      -6.8405      1.00000
     58      -6.8405      1.00000
     59      -6.8034      1.00000
     60      -6.7625      1.00000
     61      -6.6123      1.00000
     62      -6.6123      1.00000
     63      -6.5783      1.00000
     64      -6.5783      1.00000
     65      -6.5564      1.00000
     66      -6.5564      1.00000
     67      -6.5527      1.00000
     68      -6.5023      1.00000
     69      -6.4853      1.00000
     70      -6.4853      1.00000
     71      -6.4322      1.00000
     72      -6.4322      1.00000
     73      -6.3816      1.00000
     74      -6.3816      1.00000
     75      -6.3642      1.00000
     76      -6.0663      1.00000
     77      -5.9818      1.00000
     78      -5.9818      1.00000
     79      -5.9169      1.00000
     80      -5.8987      1.00000
     81      -0.7754      1.00000
     82      -0.6314      1.00000
     83      -0.6314      1.00000
     84      -0.4945      1.00000
     85      -0.3956      1.00000
     86      -0.3956      1.00000
     87      -0.1925      1.00000
     88       0.3309      1.00000
     89       0.3483      1.00000
     90       0.3483      1.00000
     91       0.4697      1.00000
     92       0.4809      1.00000
     93       0.4809      1.00000
     94       0.5295      1.00000
     95       0.5531      1.00000
     96       0.5531      1.00000
     97       0.8500      1.00000
     98       0.9434      1.00000
     99       0.9434      1.00000
    100       1.0002      1.00000
    101       1.0266      1.00000
    102       1.0266      1.00000
    103       1.0894      1.00000
    104       1.0894      1.00000
    105       1.1337      1.00000
    106       1.1337      1.00000
    107       1.3748      1.00000
    108       1.4622      1.00000
    109       1.6797      1.00000
    110       1.6797      1.00000
    111       1.8190      1.00000
    112       1.8399      1.00000
    113       1.8620      1.00000
    114       1.8620      1.00000
    115       1.9068      1.00000
    116       1.9362      1.00000
    117       1.9362      1.00000
    118       1.9951      1.00000
    119       1.9951      1.00000
    120       2.0006      1.00000
    121       2.3264      1.00000
    122       2.3544      1.00000
    123       2.3544      1.00000
    124       2.4100      1.00000
    125       2.4100      1.00000
    126       2.4372      1.00000
    127       2.5238      1.00000
    128       2.5238      1.00000
    129       2.5273      1.00000
    130       2.5400      1.00000
    131       2.5504      1.00000
    132       2.5504      1.00000
    133       2.6005      1.00000
    134       2.6005      1.00000
    135       2.6184      1.00000
    136       2.6184      1.00000
    137       2.6248      1.00000
    138       2.7628      1.00000
    139       2.7628      1.00000
    140       2.7828      1.00000
    141       2.7907      1.00000
    142       2.8487      1.00000
    143       2.8916      1.00000
    144       2.8916      1.00000
    145       2.9210      1.00000
    146       2.9210      1.00000
    147       3.0509      1.00000
    148       3.0509      1.00000
    149       3.0663      1.00000
    150       3.0764      1.00000
    151       3.0764      1.00000
    152       3.1300      1.00000
    153       3.3933      1.00000
    154       3.3933      1.00000
    155       3.4449      1.00000
    156       3.6414      1.00000
    157       3.7324      1.00000
    158       3.7324      1.00000
    159       3.7555      1.00000
    160       3.8198      1.00000
    161       3.8198      1.00000
    162       4.0542      1.00000
    163       4.0542      1.00000
    164       4.2727      1.00000
    165       4.4623      1.00000
    166       4.5405      1.00000
    167       4.5786      1.00000
    168       4.5786      1.00000
    169       4.8478      1.00000
    170       4.8667      1.00000
    171       4.8667      1.00000
    172       4.9506      1.00000
    173       4.9622      1.00000
    174       4.9622      1.00000
    175       4.9848      1.00000
    176       4.9848      1.00000
    177       5.1506      1.00000
    178       5.1630      1.00000
    179       5.1630      1.00000
    180       5.2081      1.00000
    181       5.2081      1.00000
    182       5.2193      1.00000
    183       5.2268      1.00000
    184       5.2268      1.00000
    185       5.3315      1.00000
    186       5.3315      1.00000
    187       5.3723      1.00000
    188       5.4520      1.00000
    189       5.5133      1.00000
    190       5.5175      1.00000
    191       5.5175      1.00000
    192       5.5283      1.00000
    193       5.5762      1.00000
    194       5.5762      1.00000
    195       5.6216      1.00000
    196       5.6216      1.00000
    197       5.6254      1.00000
    198       5.6289      1.00000
    199       5.6289      1.00000
    200       5.6374      1.00000
    201       5.6584      1.00000
    202       5.6584      1.00000
    203       5.6730      1.00000
    204       5.6780      1.00000
    205       5.7602      1.00000
    206       5.7602      1.00000
    207       5.7840      1.00000
    208       5.7840      1.00000
    209       5.7896      1.00000
    210       5.8624      1.00000
    211       5.9019      1.00000
    212       5.9161      1.00000
    213       5.9161      1.00000
    214       5.9454      1.00000
    215       5.9454      1.00000
    216       5.9734      1.00000
    217       5.9840      1.00000
    218       5.9840      1.00000
    219       5.9921      1.00000
    220       5.9921      1.00000
    221       6.0402      1.00000
    222       6.0402      1.00000
    223       6.0531      1.00000
    224       6.1053      1.00000
    225       7.1208      0.32873
    226       7.1208      0.20042
    227       7.1348      0.13537
    228       7.2707     -0.03147
    229       7.2707     -0.01409
    230       7.3164     -0.02097
    231       7.3402     -0.02756
    232       7.4010     -0.02262
    233       7.4010     -0.01624
    234       7.4728     -0.00048
    235       7.4728     -0.00012
    236       7.5098     -0.00009
    237       7.5098      0.00000
    238       7.5560      0.00000
    239       7.6065      0.00000
    240       7.6065      0.00000
    241       7.6364      0.00000
    242       7.7245      0.00000
    243       7.7245      0.00000
    244       7.7623      0.00000
    245       7.8652      0.00000
    246       7.8766      0.00000
    247       7.8766      0.00000
    248       7.9840      0.00000
    249       8.1312      0.00000
    250       8.1312      0.00000
    251       8.1371      0.00000
    252       8.2167      0.00000
    253       8.2167      0.00000
    254       8.2963      0.00000
    255       8.3346      0.00000
    256       8.3346      0.00000
    257       8.9320      0.00000
    258       9.6286      0.00000
    259       9.6286      0.00000
    260       9.8229      0.00000
    261       9.9175      0.00000
    262      10.2449      0.00000
    263      10.2449      0.00000
    264      10.2889      0.00000
    265      10.2971      0.00000
    266      10.3243      0.00000
    267      10.3243      0.00000
    268      10.7955      0.00000
    269      10.7955      0.00000
    270      10.9585      0.00000
    271      10.9585      0.00000
    272      11.1057      0.00000
    273      11.3377      0.00000
    274      11.3377      0.00000
    275      11.5754      0.00000
    276      11.7102      0.00000
    277      11.7102      0.00000
    278      11.7775      0.00000
    279      11.8105      0.00000
    280      12.0159      0.00000
    281      12.0547      0.00000
    282      12.0547      0.00000
    283      12.0910      0.00000
    284      12.0910      0.00000
    285      12.2137      0.00000
    286      12.4317      0.00000
    287      12.5557      0.00000
    288      12.5557      0.00000
    289      12.6957      0.00000
    290      12.8301      0.00000
    291      12.8301      0.00000
    292      13.2900      0.00000
    293      13.2900      0.00000
    294      13.4360      0.00000
    295      13.5023      0.00000
    296      13.5245      0.00000
    297      13.5245      0.00000
    298      13.5490      0.00000
    299      13.6635      0.00000
    300      13.6635      0.00000
    301      13.6689      0.00000
    302      13.7970      0.00000
    303      13.7970      0.00000
    304      13.8467      0.00000
    305      13.8467      0.00000
    306      14.1102      0.00000
    307      14.3678      0.00000
    308      14.3678      0.00000
    309      14.5318      0.00000
    310      14.5634      0.00000
    311      14.5634      0.00000
    312      14.6434      0.00000
    313      14.7023      0.00000
    314      14.7023      0.00000
    315      14.8143      0.00000
    316      14.8358      0.00000
    317      14.8358      0.00000
    318      14.8762      0.00000
    319      15.0470      0.00000
    320      15.0470      0.00000
    321      15.0674      0.00000
    322      15.1047      0.00000
    323      15.2265      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6866      1.00000
      2     -51.6862      1.00000
      3     -51.6862      1.00000
      4     -51.6849      1.00000
      5     -51.6849      1.00000
      6     -51.6845      1.00000
      7     -51.6395      1.00000
      8     -51.6393      1.00000
      9     -51.6393      1.00000
     10     -51.6372      1.00000
     11     -51.6372      1.00000
     12     -51.6370      1.00000
     13     -51.6327      1.00000
     14     -51.6290      1.00000
     15     -51.6290      1.00000
     16     -51.6239      1.00000
     17     -51.6239      1.00000
     18     -51.6226      1.00000
     19     -51.6186      1.00000
     20     -51.6148      1.00000
     21     -51.6148      1.00000
     22     -51.6110      1.00000
     23     -51.6106      1.00000
     24     -51.6106      1.00000
     25     -51.6097      1.00000
     26     -51.6097      1.00000
     27     -51.6094      1.00000
     28     -51.5996      1.00000
     29     -51.5996      1.00000
     30     -51.5982      1.00000
     31     -51.5947      1.00000
     32     -51.5941      1.00000
     33     -51.5941      1.00000
     34     -51.5602      1.00000
     35     -51.5596      1.00000
     36     -51.5596      1.00000
     37     -51.5505      1.00000
     38     -51.5505      1.00000
     39     -51.5449      1.00000
     40     -51.5369      1.00000
     41     -51.5369      1.00000
     42     -51.5369      1.00000
     43     -51.5205      1.00000
     44     -51.5205      1.00000
     45     -51.5205      1.00000
     46     -51.4226      1.00000
     47     -51.4226      1.00000
     48     -51.4225      1.00000
     49      -8.7820      1.00000
     50      -7.9488      1.00000
     51      -7.9140      1.00000
     52      -7.9140      1.00000
     53      -7.8670      1.00000
     54      -7.8670      1.00000
     55      -7.8437      1.00000
     56      -7.1882      1.00000
     57      -6.9428      1.00000
     58      -6.9428      1.00000
     59      -6.8806      1.00000
     60      -6.8680      1.00000
     61      -6.8680      1.00000
     62      -6.7771      1.00000
     63      -6.7771      1.00000
     64      -6.7387      1.00000
     65      -6.7184      1.00000
     66      -6.7184      1.00000
     67      -6.5276      1.00000
     68      -6.5110      1.00000
     69      -6.5110      1.00000
     70      -6.4578      1.00000
     71      -6.3510      1.00000
     72      -6.3510      1.00000
     73      -6.2021      1.00000
     74      -6.2021      1.00000
     75      -6.1795      1.00000
     76      -6.1262      1.00000
     77      -6.0204      1.00000
     78      -5.8824      1.00000
     79      -5.8824      1.00000
     80      -5.7857      1.00000
     81      -1.5794      1.00000
     82      -0.7722      1.00000
     83      -0.3965      1.00000
     84      -0.2329      1.00000
     85      -0.2329      1.00000
     86       0.0439      1.00000
     87       0.0439      1.00000
     88       0.0763      1.00000
     89       0.1308      1.00000
     90       0.1308      1.00000
     91       0.4097      1.00000
     92       0.4097      1.00000
     93       0.4739      1.00000
     94       0.5999      1.00000
     95       0.5999      1.00000
     96       0.8528      1.00000
     97       0.9580      1.00000
     98       0.9580      1.00000
     99       1.0277      1.00000
    100       1.0277      1.00000
    101       1.0467      1.00000
    102       1.1321      1.00000
    103       1.1601      1.00000
    104       1.1601      1.00000
    105       1.3770      1.00000
    106       1.6731      1.00000
    107       1.6731      1.00000
    108       1.7956      1.00000
    109       1.7956      1.00000
    110       1.8356      1.00000
    111       1.8497      1.00000
    112       1.9329      1.00000
    113       1.9329      1.00000
    114       1.9434      1.00000
    115       1.9434      1.00000
    116       1.9623      1.00000
    117       1.9805      1.00000
    118       1.9869      1.00000
    119       1.9869      1.00000
    120       2.0518      1.00000
    121       2.0518      1.00000
    122       2.0572      1.00000
    123       2.1011      1.00000
    124       2.1203      1.00000
    125       2.1203      1.00000
    126       2.1541      1.00000
    127       2.2175      1.00000
    128       2.2919      1.00000
    129       2.2919      1.00000
    130       2.3506      1.00000
    131       2.3506      1.00000
    132       2.4842      1.00000
    133       2.4842      1.00000
    134       2.5306      1.00000
    135       2.5306      1.00000
    136       2.8334      1.00000
    137       2.8731      1.00000
    138       2.8890      1.00000
    139       2.8890      1.00000
    140       2.9171      1.00000
    141       2.9731      1.00000
    142       2.9731      1.00000
    143       2.9769      1.00000
    144       3.0191      1.00000
    145       3.0191      1.00000
    146       3.0351      1.00000
    147       3.0779      1.00000
    148       3.0779      1.00000
    149       3.0872      1.00000
    150       3.0872      1.00000
    151       3.2300      1.00000
    152       3.2506      1.00000
    153       3.2506      1.00000
    154       3.2652      1.00000
    155       3.4203      1.00000
    156       3.4203      1.00000
    157       3.5489      1.00000
    158       3.6232      1.00000
    159       3.8444      1.00000
    160       3.9635      1.00000
    161       3.9635      1.00000
    162       4.0841      1.00000
    163       4.0841      1.00000
    164       4.1636      1.00000
    165       4.2024      1.00000
    166       4.2024      1.00000
    167       4.2288      1.00000
    168       4.4611      1.00000
    169       4.5066      1.00000
    170       4.5066      1.00000
    171       4.6928      1.00000
    172       4.7072      1.00000
    173       4.7072      1.00000
    174       4.8070      1.00000
    175       4.8070      1.00000
    176       4.8918      1.00000
    177       5.1174      1.00000
    178       5.1174      1.00000
    179       5.1586      1.00000
    180       5.1586      1.00000
    181       5.2005      1.00000
    182       5.2931      1.00000
    183       5.2931      1.00000
    184       5.3018      1.00000
    185       5.3485      1.00000
    186       5.5477      1.00000
    187       5.5839      1.00000
    188       5.5839      1.00000
    189       5.6125      1.00000
    190       5.6273      1.00000
    191       5.6312      1.00000
    192       5.6312      1.00000
    193       5.6390      1.00000
    194       5.6394      1.00000
    195       5.6394      1.00000
    196       5.6555      1.00000
    197       5.6555      1.00000
    198       5.6705      1.00000
    199       5.6734      1.00000
    200       5.6734      1.00000
    201       5.7038      1.00000
    202       5.7088      1.00000
    203       5.7088      1.00000
    204       5.7531      1.00000
    205       5.7531      1.00000
    206       5.7688      1.00000
    207       5.7819      1.00000
    208       5.8207      1.00000
    209       5.8207      1.00000
    210       5.8877      1.00000
    211       5.8877      1.00000
    212       5.9836      1.00000
    213       5.9938      1.00000
    214       5.9938      1.00000
    215       6.0789      1.00000
    216       6.1014      1.00000
    217       6.1014      1.00000
    218       6.1074      1.00000
    219       6.2485      1.00000
    220       6.2485      1.00000
    221       6.2800      1.00000
    222       6.3560      1.00000
    223       6.3588      1.00000
    224       6.3588      1.00000
    225       6.4376      1.14472
    226       6.5462      1.21094
    227       6.6131      1.19134
    228       6.6131      1.18421
    229       6.6347      0.89167
    230       6.6347      0.77478
    231       6.7360      0.50500
    232       6.7851      0.29398
    233       6.7851      0.24623
    234       6.9645      0.00254
    235       6.9736      0.00063
    236       6.9736      0.00051
    237       7.9793      0.00000
    238       7.9793      0.00000
    239       7.9933      0.00000
    240       8.0115      0.00000
    241       8.0115      0.00000
    242       8.0739      0.00000
    243       8.0772      0.00000
    244       8.0772      0.00000
    245       8.1057      0.00000
    246       8.1413      0.00000
    247       8.1831      0.00000
    248       8.1831      0.00000
    249       8.2204      0.00000
    250       8.2287      0.00000
    251       8.2287      0.00000
    252       8.3833      0.00000
    253       8.3833      0.00000
    254       8.4564      0.00000
    255       8.4564      0.00000
    256       8.4717      0.00000
    257       8.6107      0.00000
    258       9.0443      0.00000
    259       9.2842      0.00000
    260       9.2842      0.00000
    261       9.8102      0.00000
    262      10.8105      0.00000
    263      10.8112      0.00000
    264      10.8112      0.00000
    265      11.0341      0.00000
    266      11.0605      0.00000
    267      11.0605      0.00000
    268      11.2149      0.00000
    269      11.2149      0.00000
    270      11.3976      0.00000
    271      11.5172      0.00000
    272      11.5172      0.00000
    273      11.6717      0.00000
    274      11.6717      0.00000
    275      11.7976      0.00000
    276      11.8233      0.00000
    277      12.0088      0.00000
    278      12.1648      0.00000
    279      12.1648      0.00000
    280      12.3060      0.00000
    281      12.3060      0.00000
    282      12.3904      0.00000
    283      12.5502      0.00000
    284      12.5990      0.00000
    285      12.5990      0.00000
    286      12.6932      0.00000
    287      12.7664      0.00000
    288      12.7664      0.00000
    289      12.9173      0.00000
    290      12.9718      0.00000
    291      12.9718      0.00000
    292      12.9938      0.00000
    293      12.9938      0.00000
    294      13.0426      0.00000
    295      13.0887      0.00000
    296      13.0913      0.00000
    297      13.0913      0.00000
    298      13.1831      0.00000
    299      13.1831      0.00000
    300      13.3224      0.00000
    301      13.3224      0.00000
    302      13.3598      0.00000
    303      13.6276      0.00000
    304      13.6276      0.00000
    305      13.6775      0.00000
    306      13.7454      0.00000
    307      13.8673      0.00000
    308      13.8673      0.00000
    309      14.2564      0.00000
    310      14.2564      0.00000
    311      14.4920      0.00000
    312      14.4920      0.00000
    313      14.7205      0.00000
    314      14.7205      0.00000
    315      14.8279      0.00000
    316      14.8461      0.00000
    317      14.8939      0.00000
    318      14.9535      0.00000
    319      14.9535      0.00000
    320      15.0037      0.00000
    321      15.0498      0.00000
    322      15.1611      0.00000
    323      15.1611      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6866      1.00000
      2     -51.6862      1.00000
      3     -51.6862      1.00000
      4     -51.6849      1.00000
      5     -51.6849      1.00000
      6     -51.6845      1.00000
      7     -51.6394      1.00000
      8     -51.6393      1.00000
      9     -51.6393      1.00000
     10     -51.6372      1.00000
     11     -51.6372      1.00000
     12     -51.6370      1.00000
     13     -51.6327      1.00000
     14     -51.6290      1.00000
     15     -51.6290      1.00000
     16     -51.6239      1.00000
     17     -51.6239      1.00000
     18     -51.6226      1.00000
     19     -51.6186      1.00000
     20     -51.6148      1.00000
     21     -51.6148      1.00000
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    308      13.7973      0.00000
    309      13.8440      0.00000
    310      13.8602      0.00000
    311      14.0042      0.00000
    312      14.0384      0.00000
    313      14.2914      0.00000
    314      14.3221      0.00000
    315      14.3812      0.00000
    316      14.5708      0.00000
    317      14.5928      0.00000
    318      14.6172      0.00000
    319      14.7397      0.00000
    320      14.8918      0.00000
    321      14.9714      0.00000
    322      15.0447      0.00000
    323      15.0872      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6865      1.00000
      2     -51.6862      1.00000
      3     -51.6862      1.00000
      4     -51.6849      1.00000
      5     -51.6849      1.00000
      6     -51.6846      1.00000
      7     -51.6395      1.00000
      8     -51.6393      1.00000
      9     -51.6393      1.00000
     10     -51.6372      1.00000
     11     -51.6372      1.00000
     12     -51.6370      1.00000
     13     -51.6327      1.00000
     14     -51.6290      1.00000
     15     -51.6290      1.00000
     16     -51.6239      1.00000
     17     -51.6239      1.00000
     18     -51.6226      1.00000
     19     -51.6186      1.00000
     20     -51.6148      1.00000
     21     -51.6148      1.00000
     22     -51.6110      1.00000
     23     -51.6106      1.00000
     24     -51.6106      1.00000
     25     -51.6097      1.00000
     26     -51.6097      1.00000
     27     -51.6094      1.00000
     28     -51.5997      1.00000
     29     -51.5997      1.00000
     30     -51.5982      1.00000
     31     -51.5947      1.00000
     32     -51.5941      1.00000
     33     -51.5941      1.00000
     34     -51.5602      1.00000
     35     -51.5596      1.00000
     36     -51.5596      1.00000
     37     -51.5505      1.00000
     38     -51.5505      1.00000
     39     -51.5449      1.00000
     40     -51.5369      1.00000
     41     -51.5369      1.00000
     42     -51.5369      1.00000
     43     -51.5205      1.00000
     44     -51.5205      1.00000
     45     -51.5205      1.00000
     46     -51.4226      1.00000
     47     -51.4226      1.00000
     48     -51.4226      1.00000
     49      -8.2851      1.00000
     50      -8.2699      1.00000
     51      -8.2416      1.00000
     52      -8.2416      1.00000
     53      -7.7865      1.00000
     54      -7.7865      1.00000
     55      -7.7662      1.00000
     56      -7.5712      1.00000
     57      -6.8401      1.00000
     58      -6.8401      1.00000
     59      -6.8031      1.00000
     60      -6.7625      1.00000
     61      -6.6118      1.00000
     62      -6.6118      1.00000
     63      -6.5774      1.00000
     64      -6.5774      1.00000
     65      -6.5562      1.00000
     66      -6.5562      1.00000
     67      -6.5523      1.00000
     68      -6.5023      1.00000
     69      -6.4851      1.00000
     70      -6.4851      1.00000
     71      -6.4318      1.00000
     72      -6.4318      1.00000
     73      -6.3816      1.00000
     74      -6.3816      1.00000
     75      -6.3639      1.00000
     76      -6.0663      1.00000
     77      -5.9816      1.00000
     78      -5.9816      1.00000
     79      -5.9170      1.00000
     80      -5.8988      1.00000
     81      -0.7745      1.00000
     82      -0.6307      1.00000
     83      -0.6307      1.00000
     84      -0.4929      1.00000
     85      -0.3948      1.00000
     86      -0.3948      1.00000
     87      -0.1919      1.00000
     88       0.3316      1.00000
     89       0.3486      1.00000
     90       0.3486      1.00000
     91       0.4703      1.00000
     92       0.4814      1.00000
     93       0.4814      1.00000
     94       0.5300      1.00000
     95       0.5537      1.00000
     96       0.5537      1.00000
     97       0.8499      1.00000
     98       0.9442      1.00000
     99       0.9442      1.00000
    100       1.0006      1.00000
    101       1.0279      1.00000
    102       1.0279      1.00000
    103       1.0909      1.00000
    104       1.0909      1.00000
    105       1.1348      1.00000
    106       1.1348      1.00000
    107       1.3753      1.00000
    108       1.4626      1.00000
    109       1.6814      1.00000
    110       1.6814      1.00000
    111       1.8194      1.00000
    112       1.8401      1.00000
    113       1.8653      1.00000
    114       1.8653      1.00000
    115       1.9098      1.00000
    116       1.9366      1.00000
    117       1.9366      1.00000
    118       1.9958      1.00000
    119       1.9958      1.00000
    120       2.0009      1.00000
    121       2.3265      1.00000
    122       2.3577      1.00000
    123       2.3577      1.00000
    124       2.4113      1.00000
    125       2.4113      1.00000
    126       2.4375      1.00000
    127       2.5252      1.00000
    128       2.5252      1.00000
    129       2.5282      1.00000
    130       2.5414      1.00000
    131       2.5517      1.00000
    132       2.5517      1.00000
    133       2.6008      1.00000
    134       2.6008      1.00000
    135       2.6259      1.00000
    136       2.6259      1.00000
    137       2.6273      1.00000
    138       2.7666      1.00000
    139       2.7666      1.00000
    140       2.7861      1.00000
    141       2.7910      1.00000
    142       2.8503      1.00000
    143       2.8940      1.00000
    144       2.8940      1.00000
    145       2.9230      1.00000
    146       2.9230      1.00000
    147       3.0514      1.00000
    148       3.0514      1.00000
    149       3.0669      1.00000
    150       3.0787      1.00000
    151       3.0787      1.00000
    152       3.1328      1.00000
    153       3.3944      1.00000
    154       3.3944      1.00000
    155       3.4450      1.00000
    156       3.6413      1.00000
    157       3.7325      1.00000
    158       3.7325      1.00000
    159       3.7565      1.00000
    160       3.8238      1.00000
    161       3.8238      1.00000
    162       4.0553      1.00000
    163       4.0553      1.00000
    164       4.2759      1.00000
    165       4.4629      1.00000
    166       4.5408      1.00000
    167       4.5785      1.00000
    168       4.5785      1.00000
    169       4.8486      1.00000
    170       4.8671      1.00000
    171       4.8671      1.00000
    172       4.9510      1.00000
    173       4.9649      1.00000
    174       4.9649      1.00000
    175       4.9868      1.00000
    176       4.9868      1.00000
    177       5.1544      1.00000
    178       5.1690      1.00000
    179       5.1690      1.00000
    180       5.2113      1.00000
    181       5.2113      1.00000
    182       5.2263      1.00000
    183       5.2298      1.00000
    184       5.2298      1.00000
    185       5.3315      1.00000
    186       5.3315      1.00000
    187       5.3836      1.00000
    188       5.4534      1.00000
    189       5.5183      1.00000
    190       5.5185      1.00000
    191       5.5185      1.00000
    192       5.5273      1.00000
    193       5.5772      1.00000
    194       5.5772      1.00000
    195       5.6250      1.00000
    196       5.6254      1.00000
    197       5.6254      1.00000
    198       5.6304      1.00000
    199       5.6304      1.00000
    200       5.6448      1.00000
    201       5.6694      1.00000
    202       5.6694      1.00000
    203       5.6748      1.00000
    204       5.6821      1.00000
    205       5.7603      1.00000
    206       5.7603      1.00000
    207       5.7898      1.00000
    208       5.7898      1.00000
    209       5.7937      1.00000
    210       5.8634      1.00000
    211       5.9011      1.00000
    212       5.9187      1.00000
    213       5.9187      1.00000
    214       5.9495      1.00000
    215       5.9495      1.00000
    216       5.9753      1.00000
    217       5.9878      1.00000
    218       5.9878      1.00000
    219       5.9991      1.00000
    220       5.9991      1.00000
    221       6.0410      1.00000
    222       6.0410      1.00000
    223       6.0598      1.00000
    224       6.1060      1.00000
    225       7.1323      0.29643
    226       7.1375      0.15960
    227       7.1375      0.12083
    228       7.2770     -0.03775
    229       7.2770     -0.01563
    230       7.3279     -0.02375
    231       7.3430     -0.02710
    232       7.4020     -0.02152
    233       7.4020     -0.01546
    234       7.4783     -0.00049
    235       7.4783     -0.00012
    236       7.5273     -0.00010
    237       7.5273      0.00000
    238       7.5600      0.00000
    239       7.6095      0.00000
    240       7.6095      0.00000
    241       7.6395      0.00000
    242       7.7253      0.00000
    243       7.7253      0.00000
    244       7.7634      0.00000
    245       7.8695      0.00000
    246       7.8814      0.00000
    247       7.8814      0.00000
    248       7.9848      0.00000
    249       8.1402      0.00000
    250       8.1411      0.00000
    251       8.1411      0.00000
    252       8.2167      0.00000
    253       8.2167      0.00000
    254       8.2998      0.00000
    255       8.3357      0.00000
    256       8.3357      0.00000
    257       8.9331      0.00000
    258       9.6301      0.00000
    259       9.6301      0.00000
    260       9.8279      0.00000
    261       9.9203      0.00000
    262      10.2464      0.00000
    263      10.2464      0.00000
    264      10.2902      0.00000
    265      10.3004      0.00000
    266      10.3299      0.00000
    267      10.3299      0.00000
    268      10.7965      0.00000
    269      10.7965      0.00000
    270      10.9608      0.00000
    271      10.9608      0.00000
    272      11.1075      0.00000
    273      11.3403      0.00000
    274      11.3403      0.00000
    275      11.5767      0.00000
    276      11.7119      0.00000
    277      11.7119      0.00000
    278      11.7786      0.00000
    279      11.8107      0.00000
    280      12.0179      0.00000
    281      12.0553      0.00000
    282      12.0553      0.00000
    283      12.0921      0.00000
    284      12.0921      0.00000
    285      12.2140      0.00000
    286      12.4320      0.00000
    287      12.5581      0.00000
    288      12.5581      0.00000
    289      12.6966      0.00000
    290      12.8314      0.00000
    291      12.8314      0.00000
    292      13.2913      0.00000
    293      13.2913      0.00000
    294      13.4363      0.00000
    295      13.5039      0.00000
    296      13.5256      0.00000
    297      13.5256      0.00000
    298      13.5505      0.00000
    299      13.6642      0.00000
    300      13.6642      0.00000
    301      13.6691      0.00000
    302      13.7978      0.00000
    303      13.7978      0.00000
    304      13.8486      0.00000
    305      13.8486      0.00000
    306      14.1120      0.00000
    307      14.3688      0.00000
    308      14.3688      0.00000
    309      14.5326      0.00000
    310      14.5643      0.00000
    311      14.5643      0.00000
    312      14.6441      0.00000
    313      14.7032      0.00000
    314      14.7032      0.00000
    315      14.8155      0.00000
    316      14.8372      0.00000
    317      14.8372      0.00000
    318      14.8770      0.00000
    319      15.0479      0.00000
    320      15.0479      0.00000
    321      15.0688      0.00000
    322      15.1060      0.00000
    323      15.2272      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
  3.686  -1.027   0.003   0.003  -0.002  -0.000  -0.000   0.000
 -1.027   0.341  -0.001  -0.001   0.001   0.000   0.000  -0.000
  0.003  -0.001   1.213   0.001  -0.009  -0.086  -0.000   0.000
  0.003  -0.001   0.001   1.213  -0.009  -0.000  -0.086   0.000
 -0.002   0.001  -0.009  -0.009   1.231   0.000   0.000  -0.088
 -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  -0.088  -0.000  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.002  -0.001  -0.001  -0.001   0.000   0.000   0.000  -0.000
 -0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.001  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000
 -0.001  -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        0.387   0.361   0.000   0.748
    2        0.387   0.364   0.000   0.751
    3        0.386   0.360   0.000   0.746
    4        0.387   0.361   0.000   0.748
    5        0.387   0.364   0.000   0.751
    6        0.386   0.364   0.000   0.750
    7        0.416   0.315   0.000   0.731
    8        0.421   6.528   7.379  14.327
    9        0.419   6.522   7.399  14.340
   10        0.420   6.525   7.394  14.339
   11        0.414   6.514   7.434  14.361
   12        0.407   6.488   7.489  14.385
   13        0.419   6.522   7.386  14.327
   14        0.420   6.527   7.449  14.396
   15        0.418   6.521   7.468  14.408
   16        0.420   6.524   7.408  14.352
   17        0.420   6.527   7.463  14.410
   18        0.421   6.528   7.360  14.309
   19        0.407   6.490   7.409  14.305
   20        0.421   6.527   7.399  14.347
   21        0.420   6.528   7.431  14.379
   22        0.420   6.523   7.463  14.406
   23        0.405   6.494   7.366  14.265
   24        1.334   2.384   0.000   3.718
   25        1.327   2.387   0.000   3.714
   26        1.354   2.308   0.000   3.662
   27        1.327   2.381   0.000   3.708
   28        1.335   2.382   0.000   3.718
   29        1.327   2.385   0.000   3.713
   30        1.332   2.392   0.000   3.724
   31        1.360   2.296   0.000   3.656
   32        1.328   2.389   0.000   3.717
   33        1.326   2.388   0.000   3.714
   34        1.328   2.387   0.000   3.715
   35        1.328   2.387   0.000   3.715
   36        1.328   2.380   0.000   3.708
   37        1.356   2.295   0.000   3.651
   38        1.330   2.388   0.000   3.718
   39        1.326   2.383   0.000   3.709
   40        1.329   2.383   0.000   3.712
   41        1.327   2.387   0.000   3.714
   42        1.328   2.388   0.000   3.716
   43        1.357   2.304   0.000   3.661
   44        1.329   2.387   0.000   3.716
   45        1.327   2.386   0.000   3.712
   46        1.329   2.389   0.000   3.718
   47        1.327   2.388   0.000   3.715
   48        1.329   2.390   0.000   3.719
   49        1.328   2.385   0.000   3.713
   50        1.329   2.384   0.000   3.713
   51        1.328   2.387   0.000   3.714
   52        1.354   2.298   0.000   3.652
   53        1.329   2.384   0.000   3.714
   54        1.326   2.390   0.000   3.716
   55        1.327   2.388   0.000   3.715
--------------------------------------------------
tot         52.059 182.704 118.696 353.459
 


 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  -0.003  -0.003
    9       -0.000   0.000   0.004   0.004
   10       -0.000   0.000   0.003   0.003
   11        0.000   0.000   0.038   0.039
   12        0.000   0.000   0.015   0.015
   13       -0.000   0.000   0.004   0.004
   14       -0.000  -0.000  -0.004  -0.004
   15       -0.000   0.000   0.004   0.004
   16       -0.000   0.000   0.003   0.003
   17       -0.000  -0.000  -0.003  -0.003
   18       -0.000   0.000  -0.003  -0.003
   19        0.000   0.000   0.013   0.014
   20       -0.000  -0.000  -0.003  -0.003
   21       -0.000  -0.000  -0.003  -0.003
   22       -0.000   0.000   0.003   0.003
   23        0.000   0.000   0.016   0.016
   24       -0.000   0.000   0.000   0.000
   25        0.001  -0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.001   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          0.005  -0.001   0.085   0.089
 
    CHARGE:  cpu time    0.6836: real time    0.6872
    FORLOC:  cpu time    0.0517: real time    0.0519
    FORNL :  cpu time    3.9987: real time    4.0225
    STRESS:  cpu time   11.9671: real time   12.0372
    FORCOR:  cpu time    0.3635: real time    0.3652
    FORHAR:  cpu time    0.0792: real time    0.0795
    MIXING:  cpu time    0.0090: real time    0.0090
    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   -9866.63624 -9866.63624 -9866.63624   173.27230  -173.27230   173.27230
  Hartree  7610.48627  7610.48627  7610.48627   105.64696  -105.64696   105.64696
  E(xc)   -2320.42844 -2320.42844 -2320.42844     0.05002    -0.05002     0.05002
  Local   -5124.98909 -5124.98909 -5124.98909  -274.69284   274.69284  -274.69284
  n-local  1922.89777  1926.97587  1931.63405     1.48324    -1.28941     1.35156
  augment  1768.56632  1768.56632  1768.56632    -0.45782     0.45782    -0.45782
  Kinetic  4720.32290  4740.79152  4748.56900    -5.27911     6.21520    -5.54225
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.63632     0.63632     0.63632    -0.48550     0.48550    -0.48550
  in kB       1.15134     1.15134     1.15134    -0.87844     0.87844    -0.87844
  external pressure =        1.15 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.214E+01 -.245E+01 -.245E+01   0.213E+01 0.248E+01 0.248E+01   0.200E-01 -.254E-01 -.254E-01   -.720E-03 -.590E-03 -.590E-03
   0.240E+01 0.254E+01 0.254E+01   -.268E+01 -.276E+01 -.276E+01   0.285E+00 0.231E+00 0.231E+00   0.469E-03 0.320E-03 0.320E-03
   0.245E+01 -.245E+01 0.214E+01   -.248E+01 0.248E+01 -.213E+01   0.254E-01 -.254E-01 -.200E-01   0.590E-03 -.590E-03 0.720E-03
   0.245E+01 0.214E+01 -.245E+01   -.248E+01 -.213E+01 0.248E+01   0.254E-01 -.200E-01 -.254E-01   0.590E-03 0.720E-03 -.590E-03
   -.254E+01 -.240E+01 0.254E+01   0.276E+01 0.268E+01 -.276E+01   -.231E+00 -.285E+00 0.231E+00   -.320E-03 -.469E-03 0.320E-03
   -.254E+01 0.254E+01 -.240E+01   0.276E+01 -.276E+01 0.268E+01   -.231E+00 0.231E+00 -.285E+00   -.320E-03 0.320E-03 -.469E-03
   -.109E+02 0.109E+02 0.109E+02   0.118E+02 -.118E+02 -.118E+02   -.117E+01 0.117E+01 0.117E+01   -.333E-03 0.333E-03 0.333E-03
   0.177E+02 0.203E+02 0.120E+02   -.178E+02 -.183E+02 -.124E+02   0.105E+00 -.204E+01 0.326E+00   -.713E-03 -.487E-03 0.103E-02
   -.422E+02 -.181E+02 0.422E+02   0.424E+02 0.156E+02 -.424E+02   -.161E+00 0.251E+01 0.161E+00   -.479E-02 -.809E-04 0.479E-02
   0.277E+02 -.277E+02 0.122E+02   -.276E+02 0.276E+02 -.965E+01   -.613E-01 0.613E-01 -.253E+01   0.512E-02 -.512E-02 -.811E-03
   -.695E+00 0.695E+00 0.695E+00   0.614E+00 -.614E+00 -.614E+00   0.874E-01 -.874E-01 -.874E-01   0.886E-03 -.886E-03 -.886E-03
   0.288E+02 -.288E+02 -.153E+02   -.288E+02 0.288E+02 0.127E+02   -.102E-01 0.102E-01 0.253E+01   -.181E-02 0.181E-02 -.736E-03
   -.422E+02 0.422E+02 -.181E+02   0.424E+02 -.424E+02 0.156E+02   -.161E+00 0.161E+00 0.251E+01   -.479E-02 0.479E-02 -.809E-04
   -.203E+02 -.177E+02 0.120E+02   0.183E+02 0.178E+02 -.124E+02   0.204E+01 -.105E+00 0.326E+00   0.487E-03 0.713E-03 0.103E-02
   0.181E+02 0.422E+02 0.422E+02   -.156E+02 -.424E+02 -.424E+02   -.251E+01 0.161E+00 0.161E+00   0.809E-04 0.479E-02 0.479E-02
   0.277E+02 0.122E+02 -.277E+02   -.276E+02 -.965E+01 0.276E+02   -.613E-01 -.253E+01 0.613E-01   0.512E-02 -.811E-03 -.512E-02
   -.203E+02 0.120E+02 -.177E+02   0.183E+02 -.124E+02 0.178E+02   0.204E+01 0.326E+00 -.105E+00   0.487E-03 0.103E-02 0.713E-03
   0.177E+02 0.120E+02 0.203E+02   -.178E+02 -.124E+02 -.183E+02   0.105E+00 0.326E+00 -.204E+01   -.713E-03 0.103E-02 -.487E-03
   0.288E+02 -.153E+02 -.288E+02   -.288E+02 0.127E+02 0.288E+02   -.102E-01 0.253E+01 0.102E-01   -.181E-02 -.736E-03 0.181E-02
   -.120E+02 -.177E+02 0.203E+02   0.124E+02 0.178E+02 -.183E+02   -.326E+00 -.105E+00 -.204E+01   -.103E-02 0.713E-03 -.487E-03
   -.120E+02 0.203E+02 -.177E+02   0.124E+02 -.183E+02 0.178E+02   -.326E+00 -.204E+01 -.105E+00   -.103E-02 -.487E-03 0.713E-03
   -.122E+02 -.277E+02 -.277E+02   0.965E+01 0.276E+02 0.276E+02   0.253E+01 0.613E-01 0.613E-01   0.811E-03 -.512E-02 -.512E-02
   0.153E+02 -.288E+02 -.288E+02   -.127E+02 0.288E+02 0.288E+02   -.253E+01 0.102E-01 0.102E-01   0.736E-03 0.181E-02 0.181E-02
   -.196E+03 -.171E+03 0.196E+03   0.197E+03 0.171E+03 -.197E+03   -.819E+00 0.205E+00 0.819E+00   -.141E-02 0.198E-02 0.141E-02
   0.192E+03 -.192E+03 0.199E+03   -.192E+03 0.192E+03 -.199E+03   0.955E-01 -.955E-01 -.285E+00   0.123E-02 -.123E-02 0.302E-02
   0.218E+03 -.218E+03 -.218E+03   -.221E+03 0.221E+03 0.221E+03   0.282E+01 -.282E+01 -.282E+01   0.166E-02 -.166E-02 -.166E-02
   -.199E+03 -.192E+03 -.192E+03   0.199E+03 0.192E+03 0.192E+03   0.285E+00 -.955E-01 -.955E-01   -.302E-02 -.123E-02 -.123E-02
   -.196E+03 0.196E+03 -.171E+03   0.197E+03 -.197E+03 0.171E+03   -.819E+00 0.819E+00 0.205E+00   -.141E-02 0.141E-02 0.198E-02
   0.192E+03 0.199E+03 -.192E+03   -.192E+03 -.199E+03 0.192E+03   0.955E-01 -.285E+00 -.955E-01   0.123E-02 0.302E-02 -.123E-02
   0.171E+03 0.196E+03 0.196E+03   -.171E+03 -.197E+03 -.197E+03   -.205E+00 0.819E+00 0.819E+00   -.198E-02 0.141E-02 0.141E-02
   -.222E+03 0.222E+03 0.222E+03   0.226E+03 -.226E+03 -.226E+03   -.339E+01 0.339E+01 0.339E+01   -.218E-02 0.218E-02 0.218E-02
   -.180E+03 -.172E+03 0.190E+03   0.180E+03 0.172E+03 -.189E+03   -.855E-01 0.117E-01 -.220E+00   -.163E-02 0.355E-02 -.463E-03
   -.183E+03 -.196E+03 -.190E+03   0.183E+03 0.196E+03 0.190E+03   -.659E-02 0.446E-02 0.212E+00   0.365E-02 -.903E-03 -.268E-04
   -.180E+03 0.190E+03 -.172E+03   0.180E+03 -.189E+03 0.172E+03   -.855E-01 -.220E+00 0.117E-01   -.163E-02 -.463E-03 0.355E-02
   -.185E+03 0.195E+03 0.185E+03   0.185E+03 -.195E+03 -.185E+03   -.212E+00 -.648E+00 0.212E+00   0.112E-02 0.102E-02 -.112E-02
   0.197E+03 0.195E+03 0.195E+03   -.196E+03 -.195E+03 -.195E+03   -.247E+00 0.939E-01 0.939E-01   0.322E-02 -.469E-03 -.469E-03
   0.216E+03 0.202E+03 -.216E+03   -.219E+03 -.205E+03 0.219E+03   0.318E+01 0.236E+01 -.318E+01   0.760E-04 -.287E-02 -.760E-04
   0.191E+03 -.178E+03 -.178E+03   -.190E+03 0.178E+03 0.178E+03   -.558E+00 -.128E+00 -.128E+00   0.216E-02 0.143E-02 0.143E-02
   0.190E+03 -.196E+03 0.183E+03   -.190E+03 0.196E+03 -.183E+03   -.212E+00 0.446E-02 0.659E-02   0.268E-04 -.903E-03 -.365E-02
   -.195E+03 -.197E+03 0.195E+03   0.195E+03 0.196E+03 -.195E+03   -.939E-01 0.247E+00 0.939E-01   0.469E-03 -.322E-02 -.469E-03
   -.185E+03 0.185E+03 0.195E+03   0.185E+03 -.185E+03 -.195E+03   -.212E+00 0.212E+00 -.648E+00   0.112E-02 -.112E-02 0.102E-02
   0.172E+03 0.180E+03 0.190E+03   -.172E+03 -.180E+03 -.189E+03   -.117E-01 0.855E-01 -.220E+00   -.355E-02 0.163E-02 -.463E-03
   0.216E+03 -.216E+03 0.202E+03   -.219E+03 0.219E+03 -.205E+03   0.318E+01 -.318E+01 0.236E+01   0.760E-04 -.760E-04 -.287E-02
   0.178E+03 -.191E+03 -.178E+03   -.178E+03 0.190E+03 0.178E+03   0.128E+00 0.558E+00 -.128E+00   -.143E-02 -.216E-02 0.143E-02
   0.190E+03 0.183E+03 -.196E+03   -.190E+03 -.183E+03 0.196E+03   -.212E+00 0.659E-02 0.446E-02   0.268E-04 -.365E-02 -.903E-03
   -.190E+03 0.180E+03 -.172E+03   0.189E+03 -.180E+03 0.172E+03   0.220E+00 0.855E-01 0.117E-01   0.463E-03 0.163E-02 0.355E-02
   -.183E+03 -.190E+03 -.196E+03   0.183E+03 0.190E+03 0.196E+03   -.659E-02 0.212E+00 0.446E-02   0.365E-02 -.268E-04 -.903E-03
   -.190E+03 -.172E+03 0.180E+03   0.189E+03 0.172E+03 -.180E+03   0.220E+00 0.117E-01 0.855E-01   0.463E-03 0.355E-02 0.163E-02
   0.178E+03 -.178E+03 -.191E+03   -.178E+03 0.178E+03 0.190E+03   0.128E+00 -.128E+00 0.558E+00   -.143E-02 0.143E-02 -.216E-02
   -.195E+03 0.195E+03 -.197E+03   0.195E+03 -.195E+03 0.196E+03   -.939E-01 0.939E-01 0.247E+00   0.469E-03 -.469E-03 -.322E-02
   0.172E+03 0.190E+03 0.180E+03   -.172E+03 -.189E+03 -.180E+03   -.117E-01 -.220E+00 0.855E-01   -.355E-02 -.463E-03 0.163E-02
   -.202E+03 -.216E+03 -.216E+03   0.205E+03 0.219E+03 0.219E+03   -.236E+01 -.318E+01 -.318E+01   0.287E-02 -.760E-04 -.760E-04
   -.195E+03 0.185E+03 0.185E+03   0.195E+03 -.185E+03 -.185E+03   0.648E+00 0.212E+00 0.212E+00   -.102E-02 -.112E-02 -.112E-02
   0.196E+03 0.183E+03 -.190E+03   -.196E+03 -.183E+03 0.190E+03   -.446E-02 0.659E-02 0.212E+00   0.903E-03 -.365E-02 -.268E-04
   0.196E+03 -.190E+03 0.183E+03   -.196E+03 0.190E+03 -.183E+03   -.446E-02 0.212E+00 0.659E-02   0.903E-03 -.268E-04 -.365E-02
 -----------------------------------------------------------------------------------------------
   -.836E+00 0.836E+00 0.836E+00   -.114E-12 -.568E-13 0.142E-12   0.830E+00 -.830E+00 -.830E+00   -.149E-02 0.149E-02 0.149E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00439     -0.00026     -0.00026         0.012757      0.002193      0.002193
      2.38179      7.19500      7.19500         0.001389      0.012643      0.012643
      4.80162     -0.00026      4.79698        -0.002193      0.002193     -0.012757
      4.80162      4.79698     -0.00026        -0.002193     -0.012757      0.002193
      7.20909      2.41958      7.19500        -0.012643     -0.001389      0.012643
      7.20909      7.19500      2.41958        -0.012643      0.012643     -0.001389
      1.66355      3.13782      3.13782        -0.297641      0.297641      0.297641
      1.20832      1.19202      6.02807        -0.003366     -0.021027     -0.019495
      8.37954      8.38901      6.02454        -0.004167     -0.013567      0.004167
      3.61959      1.18177      8.42474         0.006357     -0.006357     -0.009012
      6.00113      8.40295      8.40295         0.007495     -0.007495     -0.007495
      1.22195      3.57941      8.36975        -0.012661      0.012661     -0.021674
      8.37954      6.02454      8.38901        -0.004167      0.004167     -0.013567
      3.60934      3.59304      6.02807         0.021027      0.003366     -0.019495
      6.01508      6.02454      6.02454         0.013567      0.004167      0.004167
      3.61959      8.42474      1.18177         0.006357     -0.009012     -0.006357
      3.60934      6.02807      3.59304         0.021027     -0.019495      0.003366
      1.20832      6.02807      1.19202        -0.003366     -0.019495     -0.021027
      1.22195      8.36975      3.57941        -0.012661     -0.021674      0.012661
      8.37602      3.59304      1.19202         0.019495      0.003366     -0.021027
      8.37602      1.19202      3.59304         0.019495     -0.021027      0.003366
      5.97935      1.18177      1.18177         0.009012     -0.006357     -0.006357
      6.03434      3.57941      3.57941         0.021674      0.012661      0.012661
      1.01926      1.06629      3.78210         0.026993      0.017144     -0.026993
      6.12729      8.27680      6.13979         0.002587     -0.002587     -0.005659
      3.74249      1.05887      1.05887         0.016946     -0.016946     -0.016946
      8.26429      8.27680      8.27680         0.005659     -0.002587     -0.002587
      1.01926      3.78210      1.06629         0.026993     -0.026993      0.017144
      6.12729      6.13979      8.27680         0.002587     -0.005659     -0.002587
      3.73507      3.78210      3.78210        -0.017144     -0.026993     -0.026993
      8.24122      6.16287      6.16287         0.009255     -0.009255     -0.009255
      1.05837      5.86400      8.50548        -0.013978      0.000263     -0.016324
      3.47683      8.28222      3.45013        -0.005577     -0.008756     -0.001763
      1.05837      8.50548      5.86400        -0.013978     -0.016324      0.000263
      3.47781      6.13494      1.32355         0.000826     -0.010949     -0.000826
      3.73325      8.52776      8.52776         0.016591     -0.003204     -0.003204
      1.36998      6.08964      3.43138         0.020712     -0.048428     -0.020712
      3.71792      5.87792      5.87792         0.016094      0.010709      0.010709
      1.35123      8.28222      1.32453         0.001763     -0.008756      0.005577
      5.87633      1.06811      8.52776         0.003204     -0.016591     -0.003204
      3.47781      1.32355      6.13494         0.000826     -0.000826     -0.010949
      8.54009      3.74299      8.50548        -0.000263      0.013978     -0.016324
      1.36998      3.43138      6.08964         0.020712     -0.020712     -0.048428
      8.52617      1.08344      5.87792        -0.010709     -0.016094      0.010709
      1.35123      1.32453      8.28222         0.001763      0.005577     -0.008756
      5.89861      3.74299      5.86400         0.016324      0.013978      0.000263
      3.47683      3.45013      8.28222        -0.005577     -0.001763     -0.008756
      5.89861      5.86400      3.74299         0.016324      0.000263      0.013978
      8.52617      5.87792      1.08344        -0.010709      0.010709     -0.016094
      5.87633      8.52776      1.06811         0.003204     -0.003204     -0.016591
      8.54009      8.50548      3.74299        -0.000263     -0.016324      0.013978
      8.31445      3.43138      3.43138         0.048428     -0.020712     -0.020712
      8.26915      1.32355      1.32355         0.010949     -0.000826     -0.000826
      6.12186      1.32453      3.45013         0.008756      0.005577     -0.001763
      6.12186      3.45013      1.32453         0.008756     -0.001763      0.005577
 -----------------------------------------------------------------------------------
    total drift:                               -0.007758      0.007758      0.007758


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.64045806 eV

  energy  without entropy=     -299.64045806  energy(sigma->0) =     -299.64045806
 
 d Force = 0.4851099E-02[ 0.312E-02, 0.658E-02]  d Energy = 0.5715158E-02-0.864E-03
 d Force = 0.1106928E+01[ 0.108E+01, 0.113E+01]  d Ewald  = 0.1106893E+01 0.350E-04


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


    POTLOK:  cpu time    0.3118: real time    0.3133


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)         0.543124
  left and right image   0.429545  0.426277 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00518      0.00373      0.00373        -0.002815     -0.002027     -0.002027
     -0.00190     -0.00174     -0.00174         0.001034      0.000943      0.000943
     -0.00373      0.00373     -0.00518         0.002027     -0.002027      0.002815
     -0.00373     -0.00518      0.00373         0.002027      0.002815     -0.002027
      0.00174      0.00190     -0.00174        -0.000943     -0.001034      0.000943
      0.00174     -0.00174      0.00190        -0.000943      0.000943     -0.001034
     -0.56646      0.56646      0.56646         0.307659     -0.307659     -0.307659
     -0.00474     -0.00759     -0.01939         0.002573      0.004125      0.010529
      0.00189      0.00092     -0.00189        -0.001026     -0.000502      0.001026
      0.00997     -0.00997     -0.00365        -0.005414      0.005414      0.001984
      0.00210     -0.00210     -0.00210        -0.001139      0.001139      0.001139
     -0.00429      0.00429      0.01491         0.002329     -0.002329     -0.008098
      0.00189     -0.00189      0.00092        -0.001026      0.001026     -0.000502
      0.00759      0.00474     -0.01939        -0.004125     -0.002573      0.010529
     -0.00092     -0.00189     -0.00189         0.000502      0.001026      0.001026
      0.00997     -0.00365     -0.00997        -0.005414      0.001984      0.005414
      0.00759     -0.01939      0.00474        -0.004125      0.010529     -0.002573
     -0.00474     -0.01939     -0.00759         0.002573      0.010529      0.004125
     -0.00429      0.01491      0.00429         0.002329     -0.008098     -0.002329
      0.01939      0.00474     -0.00759        -0.010529     -0.002573      0.004125
      0.01939     -0.00759      0.00474        -0.010529      0.004125     -0.002573
      0.00365     -0.00997     -0.00997        -0.001984      0.005414      0.005414
     -0.01491      0.00429      0.00429         0.008098     -0.002329     -0.002329
      0.02159      0.05915     -0.02159        -0.011724     -0.032124      0.011724
      0.00014     -0.00014     -0.00330        -0.000077      0.000077      0.001794
      0.03506     -0.03506     -0.03506        -0.019044      0.019044      0.019044
      0.00330     -0.00014     -0.00014        -0.001794      0.000077      0.000077
      0.02159     -0.02159      0.05915        -0.011724      0.011724     -0.032124
      0.00014     -0.00330     -0.00014        -0.000077      0.001794      0.000077
     -0.05915     -0.02159     -0.02159         0.032124      0.011724      0.011724
      0.00185     -0.00185     -0.00185        -0.001005      0.001005      0.001005
      0.00098     -0.00773      0.00947        -0.000530      0.004199     -0.005141
     -0.00174     -0.00202     -0.00029         0.000948      0.001098      0.000157
      0.00098      0.00947     -0.00773        -0.000530     -0.005141      0.004199
     -0.00067     -0.00880      0.00067         0.000365      0.004778     -0.000365
      0.00358     -0.00270     -0.00270        -0.001947      0.001465      0.001465
     -0.00055     -0.06956      0.00055         0.000301      0.037779     -0.000301
      0.00316     -0.00506     -0.00506        -0.001716      0.002747      0.002747
      0.00029     -0.00202      0.00174        -0.000157      0.001098     -0.000948
      0.00270     -0.00358     -0.00270        -0.001465      0.001947      0.001465
     -0.00067      0.00067     -0.00880         0.000365     -0.000365      0.004778
      0.00773     -0.00098      0.00947        -0.004199      0.000530     -0.005141
     -0.00055      0.00055     -0.06956         0.000301     -0.000301      0.037779
      0.00506     -0.00316     -0.00506        -0.002747      0.001716      0.002747
      0.00029      0.00174     -0.00202        -0.000157     -0.000948      0.001098
     -0.00947     -0.00098     -0.00773         0.005141      0.000530      0.004199
     -0.00174     -0.00029     -0.00202         0.000948      0.000157      0.001098
     -0.00947     -0.00773     -0.00098         0.005141      0.004199      0.000530
      0.00506     -0.00506     -0.00316        -0.002747      0.002747      0.001716
      0.00270     -0.00270     -0.00358        -0.001465      0.001465      0.001947
      0.00773      0.00947     -0.00098        -0.004199     -0.005141      0.000530
      0.06956      0.00055      0.00055        -0.037779     -0.000301     -0.000301
      0.00880      0.00067      0.00067        -0.004778     -0.000365     -0.000365
      0.00202      0.00174     -0.00029        -0.001098     -0.000948      0.000157
      0.00202     -0.00029      0.00174        -0.001098      0.000157     -0.000948
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
      0.00994      0.00017      0.00017
      0.00242      0.01359      0.01359
     -0.00017      0.00017     -0.00994
     -0.00017     -0.00994      0.00017
     -0.01359     -0.00242      0.01359
     -0.01359      0.01359     -0.00242
      0.01002     -0.01002     -0.01002
     -0.00079     -0.01690     -0.00897
     -0.00519     -0.01407      0.00519
      0.00094     -0.00094     -0.00703
      0.00636     -0.00636     -0.00636
     -0.01033      0.01033     -0.02977
     -0.00519      0.00519     -0.01407
      0.01690      0.00079     -0.00897
      0.01407      0.00519      0.00519
      0.00094     -0.00703     -0.00094
      0.01690     -0.00897      0.00079
     -0.00079     -0.00897     -0.01690
     -0.01033     -0.02977      0.01033
      0.00897      0.00079     -0.01690
      0.00897     -0.01690      0.00079
      0.00703     -0.00094     -0.00094
      0.02977      0.01033      0.01033
      0.01527     -0.01498     -0.01527
      0.00251     -0.00251     -0.00386
     -0.00210      0.00210      0.00210
      0.00386     -0.00251     -0.00251
      0.01527     -0.01527     -0.01498
      0.00251     -0.00386     -0.00251
      0.01498     -0.01527     -0.01527
      0.00825     -0.00825     -0.00825
     -0.01451      0.00446     -0.02146
     -0.00463     -0.00766     -0.00161
     -0.01451     -0.02146      0.00446
      0.00119     -0.00617     -0.00119
      0.01464     -0.00174     -0.00174
      0.02101     -0.01065     -0.02101
      0.01438      0.01346      0.01346
      0.00161     -0.00766      0.00463
      0.00174     -0.01464     -0.00174
      0.00119     -0.00119     -0.00617
     -0.00446      0.01451     -0.02146
      0.02101     -0.02101     -0.01065
     -0.01346     -0.01438      0.01346
      0.00161      0.00463     -0.00766
      0.02146      0.01451      0.00446
     -0.00463     -0.00161     -0.00766
      0.02146      0.00446      0.01451
     -0.01346      0.01346     -0.01438
      0.00174     -0.00174     -0.01464
     -0.00446     -0.02146      0.01451
      0.01065     -0.02101     -0.02101
      0.00617     -0.00119     -0.00119
      0.00766      0.00463     -0.00161
      0.00766     -0.00161      0.00463
 ----------------------------------------------
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.819E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.3072
 eigenvalue spectrum of G is  4.3072


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


    WAVPRE:  cpu time   55.1185: real time   55.3395
    FEWALD:  cpu time    0.0015: real time    0.0015

 real space projection operators:
  total allocation   :      16182.95 KBytes
  max/ min on nodes  :       1379.67       1318.70

    ORTHCH:  cpu time    1.9026: real time    1.9153
     LOOP+:  cpu time  316.4500: real time  318.1313


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


    POTLOK:  cpu time    0.3531: real time    0.3563
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time   25.9181: real time   26.0647
 BZINTS: Fermi energy:  6.984469;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526396
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6909: real time    0.6941
    MIXING:  cpu time    0.0053: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   26.9968: real time   27.1499

 eigenvalue-minimisations  :  7752
 total energy-change (2. order) : 0.2781457E-01  (-0.6900921E-01)
 number of electron     453.0000030 magnetization       0.1047045
 augmentation part      131.9831954 magnetization       0.0698131

 Broyden mixing:
  rms(total) = 0.45736E-01    rms(broyden)= 0.45440E-01
  rms(prec ) = 0.48553E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.89846472
  -Hartree energ DENC   =    -22831.32674484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49917944
  PAW double counting   =     63350.33674238   -66194.12490687
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.10443195
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.61264450 eV

  energy without entropy =     -299.61264450  energy(sigma->0) =     -299.61264450


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




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


    POTLOK:  cpu time    0.2874: real time    0.2890
    SETDIJ:  cpu time    0.0281: real time    0.0283
     EDDAV:  cpu time   19.4965: real time   19.6026
 BZINTS: Fermi energy:  6.983797;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526058
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6960: real time    0.6990
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time   20.5175: real time   20.6284

 eigenvalue-minimisations  :  5422
 total energy-change (2. order) :-0.2967973E-01  (-0.3037476E-01)
 number of electron     453.0000030 magnetization       0.1046094
 augmentation part      131.9890975 magnetization       0.0698730

 Broyden mixing:
  rms(total) = 0.28845E-01    rms(broyden)= 0.28828E-01
  rms(prec ) = 0.35413E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6688
  0.6688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.89846472
  -Hartree energ DENC   =    -22831.19408561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49599504
  PAW double counting   =     63354.79173177   -66198.55770356
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.28577920
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64232422 eV

  energy without entropy =     -299.64232422  energy(sigma->0) =     -299.64232422


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




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


    POTLOK:  cpu time    0.2901: real time    0.2917
    SETDIJ:  cpu time    0.0275: real time    0.0276
     EDDAV:  cpu time   22.1049: real time   22.2262
 BZINTS: Fermi energy:  6.984949;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526520
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6951: real time    0.6983
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time   23.1271: real time   23.2533

 eigenvalue-minimisations  :  6400
 total energy-change (2. order) :-0.1718135E-02  (-0.1009454E-02)
 number of electron     453.0000029 magnetization       0.1046043
 augmentation part      131.9821990 magnetization       0.0700396

 Broyden mixing:
  rms(total) = 0.53038E-01    rms(broyden)= 0.53017E-01
  rms(prec ) = 0.76082E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4444
  0.7037  0.1851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.89846472
  -Hartree energ DENC   =    -22831.39929026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50241505
  PAW double counting   =     63353.91994815   -66197.72600241
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.04863024
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64404236 eV

  energy without entropy =     -299.64404236  energy(sigma->0) =     -299.64404236


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




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


    POTLOK:  cpu time    0.3219: real time    0.3238
    SETDIJ:  cpu time    0.0276: real time    0.0277
     EDDAV:  cpu time   21.6182: real time   21.7353
 BZINTS: Fermi energy:  6.984237;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.525689
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7110: real time    0.7148
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time   22.6888: real time   22.8118

 eigenvalue-minimisations  :  6232
 total energy-change (2. order) : 0.2162636E-02  (-0.4023560E-03)
 number of electron     453.0000030 magnetization       0.1046524
 augmentation part      131.9819834 magnetization       0.0696834

 Broyden mixing:
  rms(total) = 0.17193E-01    rms(broyden)= 0.17161E-01
  rms(prec ) = 0.20603E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5253
  0.7088  0.7088  0.1583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.89846472
  -Hartree energ DENC   =    -22831.37012753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50141661
  PAW double counting   =     63353.59304317   -66197.39666419
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.07706512
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64187972 eV

  energy without entropy =     -299.64187972  energy(sigma->0) =     -299.64187972


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




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


    POTLOK:  cpu time    0.3168: real time    0.3187
    SETDIJ:  cpu time    0.0276: real time    0.0278
     EDDAV:  cpu time   21.5118: real time   21.6274
 BZINTS: Fermi energy:  6.984528;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527476
       DOS:  cpu time    0.0030: real time    0.0031
    CHARGE:  cpu time    0.6986: real time    0.7020
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time   22.5651: real time   22.6861

 eigenvalue-minimisations  :  6224
 total energy-change (2. order) :-0.1886338E-02  (-0.1365089E-03)
 number of electron     453.0000030 magnetization       0.1044103
 augmentation part      131.9872581 magnetization       0.0703727

 Broyden mixing:
  rms(total) = 0.23830E-01    rms(broyden)= 0.23818E-01
  rms(prec ) = 0.32631E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6204
  1.0839  1.0839  0.1760  0.1379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.89846472
  -Hartree energ DENC   =    -22831.23338907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49745520
  PAW double counting   =     63353.00526017   -66196.78352449
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.23708521
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64376606 eV

  energy without entropy =     -299.64376606  energy(sigma->0) =     -299.64376606


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




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


    POTLOK:  cpu time    0.2999: real time    0.3016
    SETDIJ:  cpu time    0.0278: real time    0.0279
     EDDAV:  cpu time   20.7579: real time   20.8688
 BZINTS: Fermi energy:  6.983524;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526148
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7134: real time    0.7167
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time   21.8100: real time   21.9260

 eigenvalue-minimisations  :  5912
 total energy-change (2. order) : 0.1420603E-02  (-0.9564217E-04)
 number of electron     453.0000030 magnetization       0.1041872
 augmentation part      131.9930606 magnetization       0.0698367

 Broyden mixing:
  rms(total) = 0.98927E-02    rms(broyden)= 0.98785E-02
  rms(prec ) = 0.12397E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6781
  1.2759  1.2759  0.5300  0.1758  0.1327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.89846472
  -Hartree energ DENC   =    -22831.07346622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49287204
  PAW double counting   =     63351.79082869   -66195.53838702
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.42171029
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64234546 eV

  energy without entropy =     -299.64234546  energy(sigma->0) =     -299.64234546


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




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


    POTLOK:  cpu time    0.3100: real time    0.3123
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time   20.7597: real time   20.8730
 BZINTS: Fermi energy:  6.984367;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526373
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6929: real time    0.6959
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time   21.8000: real time   21.9187

 eigenvalue-minimisations  :  5912
 total energy-change (2. order) :-0.1163033E-03  (-0.3452338E-04)
 number of electron     453.0000030 magnetization       0.1037037
 augmentation part      131.9829612 magnetization       0.0693421

 Broyden mixing:
  rms(total) = 0.10248E-01    rms(broyden)= 0.10244E-01
  rms(prec ) = 0.14010E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7651
  2.1310  1.1185  0.8392  0.1323  0.1723  0.1975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.89846472
  -Hartree energ DENC   =    -22831.35373128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50074893
  PAW double counting   =     63351.75181120   -66195.54784654
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.10096140
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64246176 eV

  energy without entropy =     -299.64246176  energy(sigma->0) =     -299.64246176


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




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


    POTLOK:  cpu time    0.2980: real time    0.2996
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time   20.6064: real time   20.7202
 BZINTS: Fermi energy:  6.985228;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526378
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.8490: real time    0.8535
    MIXING:  cpu time    0.0089: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   21.7919: real time   21.9119

 eigenvalue-minimisations  :  5952
 total energy-change (2. order) : 0.3481599E-04  (-0.1808419E-04)
 number of electron     453.0000030 magnetization       0.1034129
 augmentation part      131.9733532 magnetization       0.0695094

 Broyden mixing:
  rms(total) = 0.41433E-02    rms(broyden)= 0.41379E-02
  rms(prec ) = 0.57875E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7396
  2.3725  0.9920  0.9152  0.4018  0.1321  0.1930  0.1707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.89846472
  -Hartree energ DENC   =    -22831.60247382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50764307
  PAW double counting   =     63351.43440306   -66195.27404024
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.81547635
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64242694 eV

  energy without entropy =     -299.64242694  energy(sigma->0) =     -299.64242694


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




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


    POTLOK:  cpu time    0.3218: real time    0.3238
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   16.8698: real time   16.9631
 BZINTS: Fermi energy:  6.984111;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526344
       DOS:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   17.2221: real time   17.3174

 eigenvalue-minimisations  :  4616
 total energy-change (2. order) : 0.7524570E-05  (-0.3772035E-05)
 number of electron     453.0000030 magnetization       0.1034129
 augmentation part      131.9733532 magnetization       0.0695094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.89846472
  -Hartree energ DENC   =    -22831.25585505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49785819
  PAW double counting   =     63350.75157793   -66194.53178963
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.21172821
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64241942 eV

  energy without entropy =     -299.64241942  energy(sigma->0) =     -299.64241942


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




 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 -74.4653       2 -74.3611       3 -74.4653       4 -74.4653       5 -74.3611
       6 -74.3611       7 -74.5224       8 -66.6146       9 -66.5716      10 -66.5943
      11 -66.5537      12 -66.4834      13 -66.5716      14 -66.6146      15 -66.5716
      16 -66.5943      17 -66.6146      18 -66.6146      19 -66.4834      20 -66.6146
      21 -66.6146      22 -66.5943      23 -66.4834      24 -85.5280      25 -85.6112
      26 -85.1230      27 -85.6112      28 -85.5280      29 -85.6112      30 -85.5280
      31 -85.0872      32 -85.4342      33 -85.5691      34 -85.4342      35 -85.5286
      36 -85.5764      37 -85.1575      38 -85.4335      39 -85.5691      40 -85.5764
      41 -85.5286      42 -85.4342      43 -85.1575      44 -85.4335      45 -85.5691
      46 -85.4342      47 -85.5691      48 -85.4342      49 -85.4335      50 -85.5764
      51 -85.4342      52 -85.1575      53 -85.5286      54 -85.5691      55 -85.5691
 
 
 
 E-fermi :   6.9841     XC(G=0): -10.6636     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6821      1.00000
      2     -51.6816      1.00000
      3     -51.6816      1.00000
      4     -51.6804      1.00000
      5     -51.6804      1.00000
      6     -51.6800      1.00000
      7     -51.6367      1.00000
      8     -51.6358      1.00000
      9     -51.6356      1.00000
     10     -51.6356      1.00000
     11     -51.6336      1.00000
     12     -51.6336      1.00000
     13     -51.6334      1.00000
     14     -51.6332      1.00000
     15     -51.6332      1.00000
     16     -51.6300      1.00000
     17     -51.6300      1.00000
     18     -51.6290      1.00000
     19     -51.6235      1.00000
     20     -51.6197      1.00000
     21     -51.6197      1.00000
     22     -51.6097      1.00000
     23     -51.6097      1.00000
     24     -51.6084      1.00000
     25     -51.6044      1.00000
     26     -51.6040      1.00000
     27     -51.6040      1.00000
     28     -51.6031      1.00000
     29     -51.6031      1.00000
     30     -51.6027      1.00000
     31     -51.6010      1.00000
     32     -51.6006      1.00000
     33     -51.6006      1.00000
     34     -51.5988      1.00000
     35     -51.5988      1.00000
     36     -51.5882      1.00000
     37     -51.5695      1.00000
     38     -51.5690      1.00000
     39     -51.5690      1.00000
     40     -51.5538      1.00000
     41     -51.5538      1.00000
     42     -51.5538      1.00000
     43     -51.5381      1.00000
     44     -51.5381      1.00000
     45     -51.5381      1.00000
     46     -51.4352      1.00000
     47     -51.4352      1.00000
     48     -51.4352      1.00000
     49      -8.7825      1.00000
     50      -7.9509      1.00000
     51      -7.9117      1.00000
     52      -7.9117      1.00000
     53      -7.8668      1.00000
     54      -7.8668      1.00000
     55      -7.8471      1.00000
     56      -7.1895      1.00000
     57      -6.9428      1.00000
     58      -6.9428      1.00000
     59      -6.8802      1.00000
     60      -6.8706      1.00000
     61      -6.8706      1.00000
     62      -6.7795      1.00000
     63      -6.7795      1.00000
     64      -6.7368      1.00000
     65      -6.7170      1.00000
     66      -6.7170      1.00000
     67      -6.5272      1.00000
     68      -6.5108      1.00000
     69      -6.5108      1.00000
     70      -6.4557      1.00000
     71      -6.3532      1.00000
     72      -6.3532      1.00000
     73      -6.2011      1.00000
     74      -6.2011      1.00000
     75      -6.1797      1.00000
     76      -6.1262      1.00000
     77      -6.0218      1.00000
     78      -5.8824      1.00000
     79      -5.8824      1.00000
     80      -5.7875      1.00000
     81      -1.5810      1.00000
     82      -0.7723      1.00000
     83      -0.3966      1.00000
     84      -0.2339      1.00000
     85      -0.2339      1.00000
     86       0.0431      1.00000
     87       0.0431      1.00000
     88       0.0717      1.00000
     89       0.1305      1.00000
     90       0.1305      1.00000
     91       0.4111      1.00000
     92       0.4111      1.00000
     93       0.4702      1.00000
     94       0.6002      1.00000
     95       0.6002      1.00000
     96       0.8487      1.00000
     97       0.9572      1.00000
     98       0.9572      1.00000
     99       1.0267      1.00000
    100       1.0267      1.00000
    101       1.0478      1.00000
    102       1.1316      1.00000
    103       1.1585      1.00000
    104       1.1585      1.00000
    105       1.3768      1.00000
    106       1.6721      1.00000
    107       1.6721      1.00000
    108       1.7944      1.00000
    109       1.7944      1.00000
    110       1.8382      1.00000
    111       1.8510      1.00000
    112       1.9257      1.00000
    113       1.9257      1.00000
    114       1.9406      1.00000
    115       1.9406      1.00000
    116       1.9612      1.00000
    117       1.9793      1.00000
    118       1.9864      1.00000
    119       1.9864      1.00000
    120       2.0527      1.00000
    121       2.0527      1.00000
    122       2.0596      1.00000
    123       2.1045      1.00000
    124       2.1190      1.00000
    125       2.1190      1.00000
    126       2.1534      1.00000
    127       2.2141      1.00000
    128       2.2911      1.00000
    129       2.2911      1.00000
    130       2.3471      1.00000
    131       2.3471      1.00000
    132       2.4844      1.00000
    133       2.4844      1.00000
    134       2.5290      1.00000
    135       2.5290      1.00000
    136       2.8344      1.00000
    137       2.8752      1.00000
    138       2.8863      1.00000
    139       2.8863      1.00000
    140       2.9091      1.00000
    141       2.9626      1.00000
    142       2.9626      1.00000
    143       2.9759      1.00000
    144       3.0147      1.00000
    145       3.0147      1.00000
    146       3.0349      1.00000
    147       3.0789      1.00000
    148       3.0789      1.00000
    149       3.0841      1.00000
    150       3.0841      1.00000
    151       3.2243      1.00000
    152       3.2486      1.00000
    153       3.2486      1.00000
    154       3.2641      1.00000
    155       3.4223      1.00000
    156       3.4223      1.00000
    157       3.5485      1.00000
    158       3.6210      1.00000
    159       3.8416      1.00000
    160       3.9629      1.00000
    161       3.9629      1.00000
    162       4.0822      1.00000
    163       4.0822      1.00000
    164       4.1626      1.00000
    165       4.2022      1.00000
    166       4.2022      1.00000
    167       4.2247      1.00000
    168       4.4603      1.00000
    169       4.5053      1.00000
    170       4.5053      1.00000
    171       4.6926      1.00000
    172       4.7040      1.00000
    173       4.7040      1.00000
    174       4.8046      1.00000
    175       4.8046      1.00000
    176       4.8828      1.00000
    177       5.1116      1.00000
    178       5.1116      1.00000
    179       5.1566      1.00000
    180       5.1566      1.00000
    181       5.1949      1.00000
    182       5.2922      1.00000
    183       5.2922      1.00000
    184       5.2991      1.00000
    185       5.3471      1.00000
    186       5.5500      1.00000
    187       5.5851      1.00000
    188       5.5851      1.00000
    189       5.6110      1.00000
    190       5.6212      1.00000
    191       5.6212      1.00000
    192       5.6268      1.00000
    193       5.6331      1.00000
    194       5.6354      1.00000
    195       5.6354      1.00000
    196       5.6549      1.00000
    197       5.6549      1.00000
    198       5.6665      1.00000
    199       5.6665      1.00000
    200       5.6674      1.00000
    201       5.6997      1.00000
    202       5.7064      1.00000
    203       5.7064      1.00000
    204       5.7478      1.00000
    205       5.7478      1.00000
    206       5.7706      1.00000
    207       5.7805      1.00000
    208       5.8166      1.00000
    209       5.8166      1.00000
    210       5.8852      1.00000
    211       5.8852      1.00000
    212       5.9704      1.00000
    213       5.9926      1.00000
    214       5.9926      1.00000
    215       6.0734      1.00000
    216       6.0960      1.00000
    217       6.0960      1.00000
    218       6.1021      1.00000
    219       6.2484      1.00000
    220       6.2484      1.00000
    221       6.2748      1.00000
    222       6.3522      1.00000
    223       6.3540      1.00000
    224       6.3540      1.00000
    225       6.4342      1.13850
    226       6.5411      1.20419
    227       6.5930      1.20426
    228       6.5930      1.22140
    229       6.6277      0.93105
    230       6.6277      0.80622
    231       6.7369      0.51270
    232       6.7816      0.30736
    233       6.7816      0.25864
    234       6.9667      0.00198
    235       6.9768      0.00029
    236       6.9768      0.00023
    237       7.9737      0.00000
    238       7.9737      0.00000
    239       7.9809      0.00000
    240       7.9988      0.00000
    241       7.9988      0.00000
    242       8.0685      0.00000
    243       8.0685      0.00000
    244       8.0716      0.00000
    245       8.1005      0.00000
    246       8.1407      0.00000
    247       8.1747      0.00000
    248       8.1747      0.00000
    249       8.2210      0.00000
    250       8.2282      0.00000
    251       8.2282      0.00000
    252       8.3799      0.00000
    253       8.3799      0.00000
    254       8.4543      0.00000
    255       8.4543      0.00000
    256       8.4726      0.00000
    257       8.6023      0.00000
    258       9.0423      0.00000
    259       9.2853      0.00000
    260       9.2853      0.00000
    261       9.8099      0.00000
    262      10.7988      0.00000
    263      10.8097      0.00000
    264      10.8097      0.00000
    265      11.0266      0.00000
    266      11.0633      0.00000
    267      11.0633      0.00000
    268      11.2127      0.00000
    269      11.2127      0.00000
    270      11.3952      0.00000
    271      11.5127      0.00000
    272      11.5127      0.00000
    273      11.6696      0.00000
    274      11.6696      0.00000
    275      11.8034      0.00000
    276      11.8221      0.00000
    277      12.0074      0.00000
    278      12.1571      0.00000
    279      12.1571      0.00000
    280      12.3077      0.00000
    281      12.3077      0.00000
    282      12.3892      0.00000
    283      12.5466      0.00000
    284      12.5960      0.00000
    285      12.5960      0.00000
    286      12.6909      0.00000
    287      12.7679      0.00000
    288      12.7679      0.00000
    289      12.9166      0.00000
    290      12.9705      0.00000
    291      12.9705      0.00000
    292      12.9895      0.00000
    293      12.9895      0.00000
    294      13.0404      0.00000
    295      13.0916      0.00000
    296      13.0936      0.00000
    297      13.0936      0.00000
    298      13.1796      0.00000
    299      13.1796      0.00000
    300      13.3219      0.00000
    301      13.3219      0.00000
    302      13.3566      0.00000
    303      13.6268      0.00000
    304      13.6268      0.00000
    305      13.6756      0.00000
    306      13.7489      0.00000
    307      13.8658      0.00000
    308      13.8658      0.00000
    309      14.2538      0.00000
    310      14.2538      0.00000
    311      14.4916      0.00000
    312      14.4916      0.00000
    313      14.7197      0.00000
    314      14.7197      0.00000
    315      14.8281      0.00000
    316      14.8429      0.00000
    317      14.8930      0.00000
    318      14.9493      0.00000
    319      14.9493      0.00000
    320      15.0092      0.00000
    321      15.0493      0.00000
    322      15.1615      0.00000
    323      15.1615      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6820      1.00000
      2     -51.6817      1.00000
      3     -51.6816      1.00000
      4     -51.6804      1.00000
      5     -51.6804      1.00000
      6     -51.6800      1.00000
      7     -51.6366      1.00000
      8     -51.6358      1.00000
      9     -51.6356      1.00000
     10     -51.6356      1.00000
     11     -51.6336      1.00000
     12     -51.6336      1.00000
     13     -51.6334      1.00000
     14     -51.6332      1.00000
     15     -51.6332      1.00000
     16     -51.6300      1.00000
     17     -51.6300      1.00000
     18     -51.6290      1.00000
     19     -51.6235      1.00000
     20     -51.6197      1.00000
     21     -51.6197      1.00000
     22     -51.6097      1.00000
     23     -51.6097      1.00000
     24     -51.6083      1.00000
     25     -51.6044      1.00000
     26     -51.6040      1.00000
     27     -51.6040      1.00000
     28     -51.6031      1.00000
     29     -51.6031      1.00000
     30     -51.6027      1.00000
     31     -51.6010      1.00000
     32     -51.6006      1.00000
     33     -51.6006      1.00000
     34     -51.5988      1.00000
     35     -51.5988      1.00000
     36     -51.5882      1.00000
     37     -51.5695      1.00000
     38     -51.5690      1.00000
     39     -51.5690      1.00000
     40     -51.5538      1.00000
     41     -51.5538      1.00000
     42     -51.5538      1.00000
     43     -51.5381      1.00000
     44     -51.5381      1.00000
     45     -51.5381      1.00000
     46     -51.4352      1.00000
     47     -51.4352      1.00000
     48     -51.4352      1.00000
     49      -8.5600      1.00000
     50      -8.5072      1.00000
     51      -7.8829      1.00000
     52      -7.8781      1.00000
     53      -7.8618      1.00000
     54      -7.8327      1.00000
     55      -7.3533      1.00000
     56      -7.3021      1.00000
     57      -7.1611      1.00000
     58      -7.0943      1.00000
     59      -7.0908      1.00000
     60      -6.9322      1.00000
     61      -6.7385      1.00000
     62      -6.7237      1.00000
     63      -6.6861      1.00000
     64      -6.6390      1.00000
     65      -6.6223      1.00000
     66      -6.5999      1.00000
     67      -6.5688      1.00000
     68      -6.4721      1.00000
     69      -6.4366      1.00000
     70      -6.3746      1.00000
     71      -6.3458      1.00000
     72      -6.3359      1.00000
     73      -6.3054      1.00000
     74      -6.2930      1.00000
     75      -6.2689      1.00000
     76      -6.0470      1.00000
     77      -5.9672      1.00000
     78      -5.9388      1.00000
     79      -5.9023      1.00000
     80      -5.8373      1.00000
     81      -1.0567      1.00000
     82      -0.9882      1.00000
     83      -0.5586      1.00000
     84      -0.3781      1.00000
     85      -0.0729      1.00000
     86       0.0257      1.00000
     87       0.0792      1.00000
     88       0.1723      1.00000
     89       0.2094      1.00000
     90       0.2204      1.00000
     91       0.2622      1.00000
     92       0.2743      1.00000
     93       0.3341      1.00000
     94       0.3436      1.00000
     95       0.4964      1.00000
     96       0.6095      1.00000
     97       0.6767      1.00000
     98       0.9670      1.00000
     99       1.0926      1.00000
    100       1.1489      1.00000
    101       1.1674      1.00000
    102       1.1828      1.00000
    103       1.3029      1.00000
    104       1.3656      1.00000
    105       1.3910      1.00000
    106       1.4441      1.00000
    107       1.4711      1.00000
    108       1.4987      1.00000
    109       1.5422      1.00000
    110       1.5606      1.00000
    111       1.7403      1.00000
    112       1.7973      1.00000
    113       1.8002      1.00000
    114       1.8156      1.00000
    115       1.8270      1.00000
    116       1.8627      1.00000
    117       1.8766      1.00000
    118       1.8960      1.00000
    119       1.9079      1.00000
    120       2.1028      1.00000
    121       2.2809      1.00000
    122       2.3002      1.00000
    123       2.3254      1.00000
    124       2.3462      1.00000
    125       2.3550      1.00000
    126       2.4561      1.00000
    127       2.4746      1.00000
    128       2.5148      1.00000
    129       2.5357      1.00000
    130       2.5827      1.00000
    131       2.5880      1.00000
    132       2.5991      1.00000
    133       2.6062      1.00000
    134       2.6475      1.00000
    135       2.6512      1.00000
    136       2.6607      1.00000
    137       2.7270      1.00000
    138       2.7724      1.00000
    139       2.8229      1.00000
    140       2.8609      1.00000
    141       2.9167      1.00000
    142       2.9543      1.00000
    143       2.9845      1.00000
    144       3.0329      1.00000
    145       3.0387      1.00000
    146       3.0941      1.00000
    147       3.1172      1.00000
    148       3.1290      1.00000
    149       3.2008      1.00000
    150       3.2295      1.00000
    151       3.2491      1.00000
    152       3.3367      1.00000
    153       3.3765      1.00000
    154       3.4048      1.00000
    155       3.4683      1.00000
    156       3.4817      1.00000
    157       3.5418      1.00000
    158       3.6934      1.00000
    159       3.8621      1.00000
    160       3.9026      1.00000
    161       3.9972      1.00000
    162       4.0104      1.00000
    163       4.0220      1.00000
    164       4.0769      1.00000
    165       4.1139      1.00000
    166       4.1334      1.00000
    167       4.1556      1.00000
    168       4.1679      1.00000
    169       4.2785      1.00000
    170       4.2892      1.00000
    171       4.3315      1.00000
    172       4.3619      1.00000
    173       4.7661      1.00000
    174       4.7884      1.00000
    175       4.8906      1.00000
    176       4.9279      1.00000
    177       5.0977      1.00000
    178       5.1513      1.00000
    179       5.2850      1.00000
    180       5.3079      1.00000
    181       5.3277      1.00000
    182       5.3660      1.00000
    183       5.3683      1.00000
    184       5.3904      1.00000
    185       5.4288      1.00000
    186       5.4483      1.00000
    187       5.4936      1.00000
    188       5.5053      1.00000
    189       5.5281      1.00000
    190       5.5307      1.00000
    191       5.5620      1.00000
    192       5.5805      1.00000
    193       5.5965      1.00000
    194       5.6117      1.00000
    195       5.6186      1.00000
    196       5.6339      1.00000
    197       5.6364      1.00000
    198       5.6460      1.00000
    199       5.6603      1.00000
    200       5.6769      1.00000
    201       5.6773      1.00000
    202       5.6875      1.00000
    203       5.6898      1.00000
    204       5.7095      1.00000
    205       5.7411      1.00000
    206       5.7621      1.00000
    207       5.7679      1.00000
    208       5.7723      1.00000
    209       5.7912      1.00000
    210       5.8131      1.00000
    211       5.8425      1.00000
    212       5.9157      1.00000
    213       5.9415      1.00000
    214       5.9791      1.00000
    215       6.0007      1.00000
    216       6.0526      1.00000
    217       6.1303      1.00000
    218       6.1632      1.00000
    219       6.1781      1.00000
    220       6.1828      1.00000
    221       6.2229      1.00000
    222       6.3060      1.00000
    223       6.3170      1.00000
    224       6.3619      1.00000
    225       6.6592      1.11629
    226       6.7767      0.94371
    227       6.8138      0.86672
    228       6.9430      0.39335
    229       7.1014      0.07653
    230       7.1504      0.04577
    231       7.1824      0.01283
    232       7.2359      0.00082
    233       7.2823     -0.00260
    234       7.3099     -0.00012
    235       7.3662     -0.00003
    236       7.4112     -0.00003
    237       7.4678      0.00000
    238       7.4966      0.00000
    239       7.5328      0.00000
    240       7.5692      0.00000
    241       7.6361      0.00000
    242       7.6459      0.00000
    243       7.6611      0.00000
    244       7.7088      0.00000
    245       7.9291      0.00000
    246       7.9303      0.00000
    247       7.9362      0.00000
    248       8.0240      0.00000
    249       8.0607      0.00000
    250       8.1409      0.00000
    251       8.1545      0.00000
    252       8.1701      0.00000
    253       8.2354      0.00000
    254       8.2765      0.00000
    255       8.3247      0.00000
    256       8.3837      0.00000
    257       9.3665      0.00000
    258       9.5878      0.00000
    259      10.0324      0.00000
    260      10.0686      0.00000
    261      10.1478      0.00000
    262      10.3420      0.00000
    263      10.4109      0.00000
    264      10.4845      0.00000
    265      10.5524      0.00000
    266      10.7175      0.00000
    267      11.0525      0.00000
    268      11.1765      0.00000
    269      11.2603      0.00000
    270      11.3731      0.00000
    271      11.5061      0.00000
    272      11.6162      0.00000
    273      11.6497      0.00000
    274      11.6566      0.00000
    275      11.8059      0.00000
    276      11.8930      0.00000
    277      11.9006      0.00000
    278      12.1284      0.00000
    279      12.1300      0.00000
    280      12.2107      0.00000
    281      12.4406      0.00000
    282      12.5052      0.00000
    283      12.6624      0.00000
    284      12.7638      0.00000
    285      12.7970      0.00000
    286      12.8085      0.00000
    287      12.8262      0.00000
    288      12.8731      0.00000
    289      12.8900      0.00000
    290      12.9132      0.00000
    291      12.9285      0.00000
    292      13.0438      0.00000
    293      13.0862      0.00000
    294      13.0934      0.00000
    295      13.1350      0.00000
    296      13.2729      0.00000
    297      13.2893      0.00000
    298      13.3318      0.00000
    299      13.3411      0.00000
    300      13.4053      0.00000
    301      13.4751      0.00000
    302      13.5456      0.00000
    303      13.5810      0.00000
    304      13.6538      0.00000
    305      13.6580      0.00000
    306      13.8485      0.00000
    307      13.8577      0.00000
    308      13.9227      0.00000
    309      13.9530      0.00000
    310      13.9674      0.00000
    311      14.0205      0.00000
    312      14.1656      0.00000
    313      14.1862      0.00000
    314      14.2364      0.00000
    315      14.3024      0.00000
    316      14.3277      0.00000
    317      14.3825      0.00000
    318      14.4041      0.00000
    319      14.6114      0.00000
    320      14.6560      0.00000
    321      14.7044      0.00000
    322      14.7777      0.00000
    323      14.8830      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6820      1.00000
      2     -51.6817      1.00000
      3     -51.6816      1.00000
      4     -51.6804      1.00000
      5     -51.6804      1.00000
      6     -51.6800      1.00000
      7     -51.6366      1.00000
      8     -51.6358      1.00000
      9     -51.6356      1.00000
     10     -51.6356      1.00000
     11     -51.6336      1.00000
     12     -51.6336      1.00000
     13     -51.6334      1.00000
     14     -51.6332      1.00000
     15     -51.6332      1.00000
     16     -51.6300      1.00000
     17     -51.6300      1.00000
     18     -51.6290      1.00000
     19     -51.6235      1.00000
     20     -51.6197      1.00000
     21     -51.6197      1.00000
     22     -51.6097      1.00000
     23     -51.6097      1.00000
     24     -51.6083      1.00000
     25     -51.6044      1.00000
     26     -51.6040      1.00000
     27     -51.6040      1.00000
     28     -51.6031      1.00000
     29     -51.6031      1.00000
     30     -51.6027      1.00000
     31     -51.6010      1.00000
     32     -51.6006      1.00000
     33     -51.6006      1.00000
     34     -51.5988      1.00000
     35     -51.5988      1.00000
     36     -51.5882      1.00000
     37     -51.5695      1.00000
     38     -51.5690      1.00000
     39     -51.5690      1.00000
     40     -51.5538      1.00000
     41     -51.5538      1.00000
     42     -51.5538      1.00000
     43     -51.5381      1.00000
     44     -51.5381      1.00000
     45     -51.5381      1.00000
     46     -51.4352      1.00000
     47     -51.4352      1.00000
     48     -51.4352      1.00000
     49      -8.3765      1.00000
     50      -8.3157      1.00000
     51      -8.3099      1.00000
     52      -8.2780      1.00000
     53      -7.5750      1.00000
     54      -7.5377      1.00000
     55      -7.5054      1.00000
     56      -7.4690      1.00000
     57      -7.1093      1.00000
     58      -7.0969      1.00000
     59      -7.0536      1.00000
     60      -6.9191      1.00000
     61      -6.6439      1.00000
     62      -6.6419      1.00000
     63      -6.6202      1.00000
     64      -6.6080      1.00000
     65      -6.5724      1.00000
     66      -6.5618      1.00000
     67      -6.5242      1.00000
     68      -6.5092      1.00000
     69      -6.4775      1.00000
     70      -6.4143      1.00000
     71      -6.4129      1.00000
     72      -6.3728      1.00000
     73      -6.3613      1.00000
     74      -6.2875      1.00000
     75      -6.2640      1.00000
     76      -6.0221      1.00000
     77      -5.9921      1.00000
     78      -5.9652      1.00000
     79      -5.8823      1.00000
     80      -5.8747      1.00000
     81      -0.8207      1.00000
     82      -0.7230      1.00000
     83      -0.6861      1.00000
     84      -0.5120      1.00000
     85      -0.3317      1.00000
     86      -0.2907      1.00000
     87      -0.2308      1.00000
     88       0.2042      1.00000
     89       0.3043      1.00000
     90       0.3352      1.00000
     91       0.3718      1.00000
     92       0.4983      1.00000
     93       0.6227      1.00000
     94       0.6694      1.00000
     95       0.6873      1.00000
     96       0.7171      1.00000
     97       0.8138      1.00000
     98       0.8976      1.00000
     99       0.9276      1.00000
    100       0.9524      1.00000
    101       1.1090      1.00000
    102       1.1224      1.00000
    103       1.1451      1.00000
    104       1.1771      1.00000
    105       1.2030      1.00000
    106       1.2453      1.00000
    107       1.2473      1.00000
    108       1.2513      1.00000
    109       1.3218      1.00000
    110       1.3863      1.00000
    111       1.4881      1.00000
    112       1.5911      1.00000
    113       1.8573      1.00000
    114       1.9277      1.00000
    115       1.9663      1.00000
    116       1.9864      1.00000
    117       2.0134      1.00000
    118       2.0271      1.00000
    119       2.1152      1.00000
    120       2.1591      1.00000
    121       2.2868      1.00000
    122       2.2956      1.00000
    123       2.3440      1.00000
    124       2.4575      1.00000
    125       2.4880      1.00000
    126       2.5237      1.00000
    127       2.5573      1.00000
    128       2.5921      1.00000
    129       2.6427      1.00000
    130       2.6598      1.00000
    131       2.6764      1.00000
    132       2.7032      1.00000
    133       2.7099      1.00000
    134       2.7119      1.00000
    135       2.7235      1.00000
    136       2.7306      1.00000
    137       2.7664      1.00000
    138       2.7814      1.00000
    139       2.8036      1.00000
    140       2.8080      1.00000
    141       2.8390      1.00000
    142       2.8661      1.00000
    143       2.8901      1.00000
    144       2.9110      1.00000
    145       2.9327      1.00000
    146       3.0295      1.00000
    147       3.0439      1.00000
    148       3.0746      1.00000
    149       3.0783      1.00000
    150       3.1608      1.00000
    151       3.2088      1.00000
    152       3.2806      1.00000
    153       3.3459      1.00000
    154       3.3757      1.00000
    155       3.4309      1.00000
    156       3.6177      1.00000
    157       3.7381      1.00000
    158       3.8395      1.00000
    159       3.8710      1.00000
    160       3.9347      1.00000
    161       3.9624      1.00000
    162       3.9981      1.00000
    163       4.0855      1.00000
    164       4.1153      1.00000
    165       4.1334      1.00000
    166       4.1479      1.00000
    167       4.1934      1.00000
    168       4.2043      1.00000
    169       4.2765      1.00000
    170       4.3341      1.00000
    171       4.3954      1.00000
    172       4.4031      1.00000
    173       4.8464      1.00000
    174       4.8927      1.00000
    175       4.9257      1.00000
    176       4.9417      1.00000
    177       5.1912      1.00000
    178       5.2147      1.00000
    179       5.2305      1.00000
    180       5.2451      1.00000
    181       5.2715      1.00000
    182       5.3209      1.00000
    183       5.3997      1.00000
    184       5.4115      1.00000
    185       5.4131      1.00000
    186       5.4429      1.00000
    187       5.4634      1.00000
    188       5.4729      1.00000
    189       5.5483      1.00000
    190       5.5504      1.00000
    191       5.5790      1.00000
    192       5.5942      1.00000
    193       5.5997      1.00000
    194       5.6161      1.00000
    195       5.6377      1.00000
    196       5.6378      1.00000
    197       5.6426      1.00000
    198       5.6516      1.00000
    199       5.6614      1.00000
    200       5.6657      1.00000
    201       5.6702      1.00000
    202       5.6743      1.00000
    203       5.6908      1.00000
    204       5.7085      1.00000
    205       5.7130      1.00000
    206       5.7217      1.00000
    207       5.7254      1.00000
    208       5.7340      1.00000
    209       5.8128      1.00000
    210       5.8372      1.00000
    211       5.8912      1.00000
    212       5.9134      1.00000
    213       5.9213      1.00000
    214       5.9391      1.00000
    215       5.9451      1.00000
    216       5.9680      1.00000
    217       5.9723      1.00000
    218       5.9885      1.00000
    219       6.0259      1.00000
    220       6.0452      1.00000
    221       6.2089      1.00000
    222       6.2266      1.00000
    223       6.2861      1.00000
    224       6.3553      1.00000
    225       7.0700      0.53592
    226       7.1734      0.16164
    227       7.1863      0.08873
    228       7.2697     -0.05978
    229       7.2745     -0.02044
    230       7.2909     -0.01445
    231       7.2995     -0.01751
    232       7.3625     -0.01568
    233       7.4053     -0.01416
    234       7.4385     -0.00030
    235       7.4388     -0.00004
    236       7.4838     -0.00003
    237       7.5452      0.00000
    238       7.5975      0.00000
    239       7.6145      0.00000
    240       7.6233      0.00000
    241       7.6548      0.00000
    242       7.6644      0.00000
    243       7.6978      0.00000
    244       7.7042      0.00000
    245       7.7141      0.00000
    246       7.7510      0.00000
    247       7.7537      0.00000
    248       7.7982      0.00000
    249       7.8313      0.00000
    250       7.8569      0.00000
    251       7.8768      0.00000
    252       7.9608      0.00000
    253       8.0734      0.00000
    254       8.1620      0.00000
    255       8.2035      0.00000
    256       8.2600      0.00000
    257       9.5164      0.00000
    258       9.9917      0.00000
    259      10.0705      0.00000
    260      10.0938      0.00000
    261      10.3594      0.00000
    262      10.3725      0.00000
    263      10.4693      0.00000
    264      10.5397      0.00000
    265      10.5874      0.00000
    266      10.7071      0.00000
    267      10.7389      0.00000
    268      10.8633      0.00000
    269      10.9676      0.00000
    270      10.9802      0.00000
    271      11.0849      0.00000
    272      11.1333      0.00000
    273      11.3077      0.00000
    274      11.4583      0.00000
    275      11.6071      0.00000
    276      11.7898      0.00000
    277      11.9458      0.00000
    278      11.9973      0.00000
    279      12.0871      0.00000
    280      12.1699      0.00000
    281      12.2958      0.00000
    282      12.3887      0.00000
    283      12.5229      0.00000
    284      12.6079      0.00000
    285      12.7192      0.00000
    286      12.7788      0.00000
    287      12.8149      0.00000
    288      12.8567      0.00000
    289      12.8643      0.00000
    290      12.9982      0.00000
    291      13.0043      0.00000
    292      13.0981      0.00000
    293      13.1600      0.00000
    294      13.1826      0.00000
    295      13.2576      0.00000
    296      13.3202      0.00000
    297      13.3345      0.00000
    298      13.3843      0.00000
    299      13.3858      0.00000
    300      13.4340      0.00000
    301      13.4464      0.00000
    302      13.5502      0.00000
    303      13.5830      0.00000
    304      13.6198      0.00000
    305      13.6589      0.00000
    306      13.7109      0.00000
    307      13.7485      0.00000
    308      13.7972      0.00000
    309      13.8436      0.00000
    310      13.8585      0.00000
    311      14.0013      0.00000
    312      14.0361      0.00000
    313      14.2958      0.00000
    314      14.3191      0.00000
    315      14.3795      0.00000
    316      14.5701      0.00000
    317      14.5944      0.00000
    318      14.6160      0.00000
    319      14.7389      0.00000
    320      14.8933      0.00000
    321      14.9683      0.00000
    322      15.0429      0.00000
    323      15.0864      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6820      1.00000
      2     -51.6817      1.00000
      3     -51.6817      1.00000
      4     -51.6804      1.00000
      5     -51.6804      1.00000
      6     -51.6800      1.00000
      7     -51.6367      1.00000
      8     -51.6358      1.00000
      9     -51.6356      1.00000
     10     -51.6356      1.00000
     11     -51.6336      1.00000
     12     -51.6336      1.00000
     13     -51.6334      1.00000
     14     -51.6332      1.00000
     15     -51.6332      1.00000
     16     -51.6301      1.00000
     17     -51.6301      1.00000
     18     -51.6290      1.00000
     19     -51.6235      1.00000
     20     -51.6197      1.00000
     21     -51.6197      1.00000
     22     -51.6097      1.00000
     23     -51.6097      1.00000
     24     -51.6084      1.00000
     25     -51.6044      1.00000
     26     -51.6040      1.00000
     27     -51.6040      1.00000
     28     -51.6031      1.00000
     29     -51.6031      1.00000
     30     -51.6027      1.00000
     31     -51.6011      1.00000
     32     -51.6006      1.00000
     33     -51.6006      1.00000
     34     -51.5988      1.00000
     35     -51.5988      1.00000
     36     -51.5882      1.00000
     37     -51.5695      1.00000
     38     -51.5690      1.00000
     39     -51.5690      1.00000
     40     -51.5538      1.00000
     41     -51.5538      1.00000
     42     -51.5538      1.00000
     43     -51.5381      1.00000
     44     -51.5381      1.00000
     45     -51.5381      1.00000
     46     -51.4352      1.00000
     47     -51.4352      1.00000
     48     -51.4352      1.00000
     49      -8.2857      1.00000
     50      -8.2739      1.00000
     51      -8.2398      1.00000
     52      -8.2398      1.00000
     53      -7.7865      1.00000
     54      -7.7865      1.00000
     55      -7.7649      1.00000
     56      -7.5742      1.00000
     57      -6.8403      1.00000
     58      -6.8403      1.00000
     59      -6.8050      1.00000
     60      -6.7608      1.00000
     61      -6.6135      1.00000
     62      -6.6135      1.00000
     63      -6.5804      1.00000
     64      -6.5804      1.00000
     65      -6.5569      1.00000
     66      -6.5569      1.00000
     67      -6.5510      1.00000
     68      -6.4988      1.00000
     69      -6.4854      1.00000
     70      -6.4854      1.00000
     71      -6.4315      1.00000
     72      -6.4315      1.00000
     73      -6.3805      1.00000
     74      -6.3805      1.00000
     75      -6.3633      1.00000
     76      -6.0675      1.00000
     77      -5.9811      1.00000
     78      -5.9811      1.00000
     79      -5.9180      1.00000
     80      -5.9011      1.00000
     81      -0.7769      1.00000
     82      -0.6300      1.00000
     83      -0.6300      1.00000
     84      -0.4971      1.00000
     85      -0.3950      1.00000
     86      -0.3950      1.00000
     87      -0.1932      1.00000
     88       0.3287      1.00000
     89       0.3488      1.00000
     90       0.3488      1.00000
     91       0.4729      1.00000
     92       0.4806      1.00000
     93       0.4806      1.00000
     94       0.5259      1.00000
     95       0.5524      1.00000
     96       0.5524      1.00000
     97       0.8536      1.00000
     98       0.9419      1.00000
     99       0.9419      1.00000
    100       1.0023      1.00000
    101       1.0273      1.00000
    102       1.0273      1.00000
    103       1.0900      1.00000
    104       1.0900      1.00000
    105       1.1342      1.00000
    106       1.1342      1.00000
    107       1.3744      1.00000
    108       1.4589      1.00000
    109       1.6802      1.00000
    110       1.6802      1.00000
    111       1.8194      1.00000
    112       1.8395      1.00000
    113       1.8592      1.00000
    114       1.8592      1.00000
    115       1.9090      1.00000
    116       1.9354      1.00000
    117       1.9354      1.00000
    118       1.9984      1.00000
    119       1.9984      1.00000
    120       1.9990      1.00000
    121       2.3291      1.00000
    122       2.3541      1.00000
    123       2.3541      1.00000
    124       2.4084      1.00000
    125       2.4084      1.00000
    126       2.4380      1.00000
    127       2.5235      1.00000
    128       2.5235      1.00000
    129       2.5251      1.00000
    130       2.5394      1.00000
    131       2.5503      1.00000
    132       2.5503      1.00000
    133       2.6013      1.00000
    134       2.6013      1.00000
    135       2.6190      1.00000
    136       2.6190      1.00000
    137       2.6236      1.00000
    138       2.7623      1.00000
    139       2.7623      1.00000
    140       2.7823      1.00000
    141       2.7919      1.00000
    142       2.8486      1.00000
    143       2.8916      1.00000
    144       2.8916      1.00000
    145       2.9207      1.00000
    146       2.9207      1.00000
    147       3.0513      1.00000
    148       3.0513      1.00000
    149       3.0686      1.00000
    150       3.0773      1.00000
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    152       3.1320      1.00000
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    155       3.4448      1.00000
    156       3.6413      1.00000
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    159       3.7558      1.00000
    160       3.8200      1.00000
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    162       4.0538      1.00000
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    165       4.4606      1.00000
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    169       4.8482      1.00000
    170       4.8669      1.00000
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    172       4.9475      1.00000
    173       4.9603      1.00000
    174       4.9603      1.00000
    175       4.9876      1.00000
    176       4.9876      1.00000
    177       5.1509      1.00000
    178       5.1624      1.00000
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    180       5.2075      1.00000
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    182       5.2184      1.00000
    183       5.2276      1.00000
    184       5.2276      1.00000
    185       5.3314      1.00000
    186       5.3314      1.00000
    187       5.3719      1.00000
    188       5.4502      1.00000
    189       5.5128      1.00000
    190       5.5177      1.00000
    191       5.5177      1.00000
    192       5.5300      1.00000
    193       5.5767      1.00000
    194       5.5767      1.00000
    195       5.6217      1.00000
    196       5.6217      1.00000
    197       5.6241      1.00000
    198       5.6290      1.00000
    199       5.6290      1.00000
    200       5.6342      1.00000
    201       5.6577      1.00000
    202       5.6577      1.00000
    203       5.6714      1.00000
    204       5.6794      1.00000
    205       5.7588      1.00000
    206       5.7588      1.00000
    207       5.7844      1.00000
    208       5.7844      1.00000
    209       5.7902      1.00000
    210       5.8608      1.00000
    211       5.9013      1.00000
    212       5.9156      1.00000
    213       5.9156      1.00000
    214       5.9459      1.00000
    215       5.9459      1.00000
    216       5.9711      1.00000
    217       5.9847      1.00000
    218       5.9847      1.00000
    219       5.9935      1.00000
    220       5.9935      1.00000
    221       6.0415      1.00000
    222       6.0415      1.00000
    223       6.0542      1.00000
    224       6.1045      1.00000
    225       7.1206      0.32724
    226       7.1206      0.20041
    227       7.1347      0.13441
    228       7.2665     -0.02956
    229       7.2665     -0.01297
    230       7.3158     -0.02102
    231       7.3394     -0.02801
    232       7.4010     -0.02266
    233       7.4010     -0.01631
    234       7.4715     -0.00039
    235       7.4715     -0.00006
    236       7.5097     -0.00005
    237       7.5097      0.00000
    238       7.5554      0.00000
    239       7.6066      0.00000
    240       7.6066      0.00000
    241       7.6368      0.00000
    242       7.7255      0.00000
    243       7.7255      0.00000
    244       7.7628      0.00000
    245       7.8643      0.00000
    246       7.8765      0.00000
    247       7.8765      0.00000
    248       7.9875      0.00000
    249       8.1324      0.00000
    250       8.1324      0.00000
    251       8.1360      0.00000
    252       8.2156      0.00000
    253       8.2156      0.00000
    254       8.2946      0.00000
    255       8.3357      0.00000
    256       8.3357      0.00000
    257       8.9320      0.00000
    258       9.6299      0.00000
    259       9.6299      0.00000
    260       9.8210      0.00000
    261       9.9147      0.00000
    262      10.2472      0.00000
    263      10.2472      0.00000
    264      10.2901      0.00000
    265      10.2930      0.00000
    266      10.3234      0.00000
    267      10.3234      0.00000
    268      10.7968      0.00000
    269      10.7968      0.00000
    270      10.9602      0.00000
    271      10.9602      0.00000
    272      11.1056      0.00000
    273      11.3351      0.00000
    274      11.3351      0.00000
    275      11.5732      0.00000
    276      11.7100      0.00000
    277      11.7100      0.00000
    278      11.7843      0.00000
    279      11.8184      0.00000
    280      12.0125      0.00000
    281      12.0555      0.00000
    282      12.0555      0.00000
    283      12.0930      0.00000
    284      12.0930      0.00000
    285      12.2127      0.00000
    286      12.4303      0.00000
    287      12.5537      0.00000
    288      12.5537      0.00000
    289      12.6972      0.00000
    290      12.8303      0.00000
    291      12.8303      0.00000
    292      13.2915      0.00000
    293      13.2915      0.00000
    294      13.4352      0.00000
    295      13.5082      0.00000
    296      13.5230      0.00000
    297      13.5230      0.00000
    298      13.5469      0.00000
    299      13.6636      0.00000
    300      13.6636      0.00000
    301      13.6711      0.00000
    302      13.7969      0.00000
    303      13.7969      0.00000
    304      13.8485      0.00000
    305      13.8485      0.00000
    306      14.1094      0.00000
    307      14.3660      0.00000
    308      14.3660      0.00000
    309      14.5315      0.00000
    310      14.5651      0.00000
    311      14.5651      0.00000
    312      14.6459      0.00000
    313      14.7014      0.00000
    314      14.7014      0.00000
    315      14.8133      0.00000
    316      14.8343      0.00000
    317      14.8343      0.00000
    318      14.8751      0.00000
    319      15.0457      0.00000
    320      15.0457      0.00000
    321      15.0640      0.00000
    322      15.1069      0.00000
    323      15.2266      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6857      1.00000
      2     -51.6853      1.00000
      3     -51.6853      1.00000
      4     -51.6840      1.00000
      5     -51.6840      1.00000
      6     -51.6836      1.00000
      7     -51.6390      1.00000
      8     -51.6388      1.00000
      9     -51.6388      1.00000
     10     -51.6367      1.00000
     11     -51.6367      1.00000
     12     -51.6366      1.00000
     13     -51.6344      1.00000
     14     -51.6307      1.00000
     15     -51.6307      1.00000
     16     -51.6246      1.00000
     17     -51.6246      1.00000
     18     -51.6233      1.00000
     19     -51.6195      1.00000
     20     -51.6157      1.00000
     21     -51.6157      1.00000
     22     -51.6083      1.00000
     23     -51.6080      1.00000
     24     -51.6080      1.00000
     25     -51.6071      1.00000
     26     -51.6071      1.00000
     27     -51.6068      1.00000
     28     -51.6026      1.00000
     29     -51.6026      1.00000
     30     -51.6011      1.00000
     31     -51.5964      1.00000
     32     -51.5958      1.00000
     33     -51.5958      1.00000
     34     -51.5637      1.00000
     35     -51.5631      1.00000
     36     -51.5631      1.00000
     37     -51.5543      1.00000
     38     -51.5543      1.00000
     39     -51.5485      1.00000
     40     -51.5366      1.00000
     41     -51.5366      1.00000
     42     -51.5366      1.00000
     43     -51.5192      1.00000
     44     -51.5192      1.00000
     45     -51.5192      1.00000
     46     -51.4217      1.00000
     47     -51.4217      1.00000
     48     -51.4217      1.00000
     49      -8.7822      1.00000
     50      -7.9506      1.00000
     51      -7.9116      1.00000
     52      -7.9116      1.00000
     53      -7.8665      1.00000
     54      -7.8665      1.00000
     55      -7.8469      1.00000
     56      -7.1892      1.00000
     57      -6.9423      1.00000
     58      -6.9423      1.00000
     59      -6.8799      1.00000
     60      -6.8701      1.00000
     61      -6.8701      1.00000
     62      -6.7792      1.00000
     63      -6.7792      1.00000
     64      -6.7365      1.00000
     65      -6.7167      1.00000
     66      -6.7167      1.00000
     67      -6.5272      1.00000
     68      -6.5106      1.00000
     69      -6.5106      1.00000
     70      -6.4558      1.00000
     71      -6.3524      1.00000
     72      -6.3524      1.00000
     73      -6.2009      1.00000
     74      -6.2009      1.00000
     75      -6.1792      1.00000
     76      -6.1261      1.00000
     77      -6.0221      1.00000
     78      -5.8822      1.00000
     79      -5.8822      1.00000
     80      -5.7877      1.00000
     81      -1.5800      1.00000
     82      -0.7716      1.00000
     83      -0.3962      1.00000
     84      -0.2331      1.00000
     85      -0.2331      1.00000
     86       0.0444      1.00000
     87       0.0444      1.00000
     88       0.0729      1.00000
     89       0.1319      1.00000
     90       0.1319      1.00000
     91       0.4114      1.00000
     92       0.4114      1.00000
     93       0.4709      1.00000
     94       0.6006      1.00000
     95       0.6006      1.00000
     96       0.8497      1.00000
     97       0.9576      1.00000
     98       0.9576      1.00000
     99       1.0275      1.00000
    100       1.0275      1.00000
    101       1.0483      1.00000
    102       1.1320      1.00000
    103       1.1589      1.00000
    104       1.1589      1.00000
    105       1.3770      1.00000
    106       1.6725      1.00000
    107       1.6725      1.00000
    108       1.7955      1.00000
    109       1.7955      1.00000
    110       1.8382      1.00000
    111       1.8518      1.00000
    112       1.9300      1.00000
    113       1.9300      1.00000
    114       1.9423      1.00000
    115       1.9423      1.00000
    116       1.9615      1.00000
    117       1.9811      1.00000
    118       1.9872      1.00000
    119       1.9872      1.00000
    120       2.0531      1.00000
    121       2.0531      1.00000
    122       2.0608      1.00000
    123       2.1057      1.00000
    124       2.1195      1.00000
    125       2.1195      1.00000
    126       2.1536      1.00000
    127       2.2143      1.00000
    128       2.2923      1.00000
    129       2.2923      1.00000
    130       2.3502      1.00000
    131       2.3502      1.00000
    132       2.4854      1.00000
    133       2.4854      1.00000
    134       2.5311      1.00000
    135       2.5311      1.00000
    136       2.8340      1.00000
    137       2.8756      1.00000
    138       2.8880      1.00000
    139       2.8880      1.00000
    140       2.9146      1.00000
    141       2.9717      1.00000
    142       2.9717      1.00000
    143       2.9769      1.00000
    144       3.0165      1.00000
    145       3.0165      1.00000
    146       3.0351      1.00000
    147       3.0803      1.00000
    148       3.0803      1.00000
    149       3.0871      1.00000
    150       3.0871      1.00000
    151       3.2306      1.00000
    152       3.2507      1.00000
    153       3.2507      1.00000
    154       3.2647      1.00000
    155       3.4231      1.00000
    156       3.4231      1.00000
    157       3.5489      1.00000
    158       3.6213      1.00000
    159       3.8420      1.00000
    160       3.9637      1.00000
    161       3.9637      1.00000
    162       4.0842      1.00000
    163       4.0842      1.00000
    164       4.1632      1.00000
    165       4.2024      1.00000
    166       4.2024      1.00000
    167       4.2272      1.00000
    168       4.4614      1.00000
    169       4.5057      1.00000
    170       4.5057      1.00000
    171       4.6932      1.00000
    172       4.7057      1.00000
    173       4.7057      1.00000
    174       4.8086      1.00000
    175       4.8086      1.00000
    176       4.8897      1.00000
    177       5.1169      1.00000
    178       5.1169      1.00000
    179       5.1582      1.00000
    180       5.1582      1.00000
    181       5.1987      1.00000
    182       5.2935      1.00000
    183       5.2935      1.00000
    184       5.3027      1.00000
    185       5.3488      1.00000
    186       5.5491      1.00000
    187       5.5849      1.00000
    188       5.5849      1.00000
    189       5.6117      1.00000
    190       5.6264      1.00000
    191       5.6297      1.00000
    192       5.6297      1.00000
    193       5.6379      1.00000
    194       5.6379      1.00000
    195       5.6390      1.00000
    196       5.6555      1.00000
    197       5.6555      1.00000
    198       5.6691      1.00000
    199       5.6724      1.00000
    200       5.6724      1.00000
    201       5.7043      1.00000
    202       5.7093      1.00000
    203       5.7093      1.00000
    204       5.7534      1.00000
    205       5.7534      1.00000
    206       5.7706      1.00000
    207       5.7824      1.00000
    208       5.8200      1.00000
    209       5.8200      1.00000
    210       5.8867      1.00000
    211       5.8867      1.00000
    212       5.9816      1.00000
    213       5.9934      1.00000
    214       5.9934      1.00000
    215       6.0761      1.00000
    216       6.1027      1.00000
    217       6.1027      1.00000
    218       6.1055      1.00000
    219       6.2485      1.00000
    220       6.2485      1.00000
    221       6.2803      1.00000
    222       6.3554      1.00000
    223       6.3600      1.00000
    224       6.3600      1.00000
    225       6.4377      1.14508
    226       6.5455      1.21011
    227       6.6115      1.19313
    228       6.6115      1.18970
    229       6.6345      0.89570
    230       6.6345      0.77536
    231       6.7361      0.50661
    232       6.7839      0.29521
    233       6.7839      0.24757
    234       6.9663      0.00199
    235       6.9767      0.00029
    236       6.9767      0.00023
    237       7.9795      0.00000
    238       7.9795      0.00000
    239       7.9925      0.00000
    240       8.0097      0.00000
    241       8.0097      0.00000
    242       8.0727      0.00000
    243       8.0759      0.00000
    244       8.0759      0.00000
    245       8.1059      0.00000
    246       8.1408      0.00000
    247       8.1823      0.00000
    248       8.1823      0.00000
    249       8.2222      0.00000
    250       8.2291      0.00000
    251       8.2291      0.00000
    252       8.3834      0.00000
    253       8.3834      0.00000
    254       8.4560      0.00000
    255       8.4560      0.00000
    256       8.4736      0.00000
    257       8.6081      0.00000
    258       9.0435      0.00000
    259       9.2867      0.00000
    260       9.2867      0.00000
    261       9.8111      0.00000
    262      10.8032      0.00000
    263      10.8115      0.00000
    264      10.8115      0.00000
    265      11.0270      0.00000
    266      11.0645      0.00000
    267      11.0645      0.00000
    268      11.2146      0.00000
    269      11.2146      0.00000
    270      11.3965      0.00000
    271      11.5178      0.00000
    272      11.5178      0.00000
    273      11.6725      0.00000
    274      11.6725      0.00000
    275      11.8045      0.00000
    276      11.8225      0.00000
    277      12.0097      0.00000
    278      12.1599      0.00000
    279      12.1599      0.00000
    280      12.3087      0.00000
    281      12.3087      0.00000
    282      12.3904      0.00000
    283      12.5479      0.00000
    284      12.5968      0.00000
    285      12.5968      0.00000
    286      12.6924      0.00000
    287      12.7692      0.00000
    288      12.7692      0.00000
    289      12.9177      0.00000
    290      12.9716      0.00000
    291      12.9716      0.00000
    292      12.9926      0.00000
    293      12.9926      0.00000
    294      13.0419      0.00000
    295      13.0923      0.00000
    296      13.0943      0.00000
    297      13.0943      0.00000
    298      13.1816      0.00000
    299      13.1816      0.00000
    300      13.3232      0.00000
    301      13.3232      0.00000
    302      13.3585      0.00000
    303      13.6277      0.00000
    304      13.6277      0.00000
    305      13.6768      0.00000
    306      13.7493      0.00000
    307      13.8666      0.00000
    308      13.8666      0.00000
    309      14.2548      0.00000
    310      14.2548      0.00000
    311      14.4923      0.00000
    312      14.4923      0.00000
    313      14.7206      0.00000
    314      14.7206      0.00000
    315      14.8283      0.00000
    316      14.8445      0.00000
    317      14.8942      0.00000
    318      14.9507      0.00000
    319      14.9507      0.00000
    320      15.0103      0.00000
    321      15.0500      0.00000
    322      15.1625      0.00000
    323      15.1625      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6857      1.00000
      2     -51.6853      1.00000
      3     -51.6853      1.00000
      4     -51.6840      1.00000
      5     -51.6840      1.00000
      6     -51.6836      1.00000
      7     -51.6390      1.00000
      8     -51.6388      1.00000
      9     -51.6388      1.00000
     10     -51.6368      1.00000
     11     -51.6367      1.00000
     12     -51.6366      1.00000
     13     -51.6344      1.00000
     14     -51.6307      1.00000
     15     -51.6307      1.00000
     16     -51.6246      1.00000
     17     -51.6246      1.00000
     18     -51.6233      1.00000
     19     -51.6195      1.00000
     20     -51.6157      1.00000
     21     -51.6157      1.00000
     22     -51.6083      1.00000
     23     -51.6080      1.00000
     24     -51.6080      1.00000
     25     -51.6071      1.00000
     26     -51.6071      1.00000
     27     -51.6068      1.00000
     28     -51.6026      1.00000
     29     -51.6026      1.00000
     30     -51.6011      1.00000
     31     -51.5964      1.00000
     32     -51.5958      1.00000
     33     -51.5958      1.00000
     34     -51.5637      1.00000
     35     -51.5631      1.00000
     36     -51.5631      1.00000
     37     -51.5543      1.00000
     38     -51.5543      1.00000
     39     -51.5485      1.00000
     40     -51.5366      1.00000
     41     -51.5366      1.00000
     42     -51.5366      1.00000
     43     -51.5192      1.00000
     44     -51.5192      1.00000
     45     -51.5192      1.00000
     46     -51.4217      1.00000
     47     -51.4217      1.00000
     48     -51.4217      1.00000
     49      -8.5596      1.00000
     50      -8.5071      1.00000
     51      -7.8827      1.00000
     52      -7.8780      1.00000
     53      -7.8617      1.00000
     54      -7.8325      1.00000
     55      -7.3531      1.00000
     56      -7.3018      1.00000
     57      -7.1605      1.00000
     58      -7.0939      1.00000
     59      -7.0903      1.00000
     60      -6.9320      1.00000
     61      -6.7380      1.00000
     62      -6.7233      1.00000
     63      -6.6858      1.00000
     64      -6.6386      1.00000
     65      -6.6220      1.00000
     66      -6.5998      1.00000
     67      -6.5686      1.00000
     68      -6.4715      1.00000
     69      -6.4362      1.00000
     70      -6.3740      1.00000
     71      -6.3457      1.00000
     72      -6.3357      1.00000
     73      -6.3050      1.00000
     74      -6.2929      1.00000
     75      -6.2684      1.00000
     76      -6.0470      1.00000
     77      -5.9670      1.00000
     78      -5.9389      1.00000
     79      -5.9021      1.00000
     80      -5.8375      1.00000
     81      -1.0555      1.00000
     82      -0.9876      1.00000
     83      -0.5579      1.00000
     84      -0.3772      1.00000
     85      -0.0723      1.00000
     86       0.0271      1.00000
     87       0.0805      1.00000
     88       0.1730      1.00000
     89       0.2102      1.00000
     90       0.2209      1.00000
     91       0.2628      1.00000
     92       0.2751      1.00000
     93       0.3344      1.00000
     94       0.3442      1.00000
     95       0.4971      1.00000
     96       0.6101      1.00000
     97       0.6774      1.00000
     98       0.9678      1.00000
     99       1.0937      1.00000
    100       1.1492      1.00000
    101       1.1684      1.00000
    102       1.1832      1.00000
    103       1.3035      1.00000
    104       1.3673      1.00000
    105       1.3919      1.00000
    106       1.4453      1.00000
    107       1.4719      1.00000
    108       1.4994      1.00000
    109       1.5432      1.00000
    110       1.5612      1.00000
    111       1.7409      1.00000
    112       1.7986      1.00000
    113       1.8011      1.00000
    114       1.8168      1.00000
    115       1.8284      1.00000
    116       1.8636      1.00000
    117       1.8778      1.00000
    118       1.8967      1.00000
    119       1.9088      1.00000
    120       2.1046      1.00000
    121       2.2820      1.00000
    122       2.3028      1.00000
    123       2.3268      1.00000
    124       2.3488      1.00000
    125       2.3563      1.00000
    126       2.4573      1.00000
    127       2.4758      1.00000
    128       2.5182      1.00000
    129       2.5365      1.00000
    130       2.5846      1.00000
    131       2.5915      1.00000
    132       2.6022      1.00000
    133       2.6074      1.00000
    134       2.6483      1.00000
    135       2.6553      1.00000
    136       2.6629      1.00000
    137       2.7283      1.00000
    138       2.7735      1.00000
    139       2.8257      1.00000
    140       2.8645      1.00000
    141       2.9185      1.00000
    142       2.9590      1.00000
    143       2.9861      1.00000
    144       3.0339      1.00000
    145       3.0425      1.00000
    146       3.0963      1.00000
    147       3.1177      1.00000
    148       3.1304      1.00000
    149       3.2015      1.00000
    150       3.2300      1.00000
    151       3.2526      1.00000
    152       3.3377      1.00000
    153       3.3782      1.00000
    154       3.4085      1.00000
    155       3.4696      1.00000
    156       3.4840      1.00000
    157       3.5433      1.00000
    158       3.6950      1.00000
    159       3.8631      1.00000
    160       3.9031      1.00000
    161       3.9983      1.00000
    162       4.0112      1.00000
    163       4.0233      1.00000
    164       4.0773      1.00000
    165       4.1152      1.00000
    166       4.1341      1.00000
    167       4.1580      1.00000
    168       4.1692      1.00000
    169       4.2810      1.00000
    170       4.2910      1.00000
    171       4.3333      1.00000
    172       4.3635      1.00000
    173       4.7684      1.00000
    174       4.7910      1.00000
    175       4.8934      1.00000
    176       4.9290      1.00000
    177       5.1003      1.00000
    178       5.1576      1.00000
    179       5.2869      1.00000
    180       5.3126      1.00000
    181       5.3303      1.00000
    182       5.3700      1.00000
    183       5.3718      1.00000
    184       5.3918      1.00000
    185       5.4308      1.00000
    186       5.4506      1.00000
    187       5.4950      1.00000
    188       5.5046      1.00000
    189       5.5288      1.00000
    190       5.5328      1.00000
    191       5.5653      1.00000
    192       5.5837      1.00000
    193       5.5979      1.00000
    194       5.6136      1.00000
    195       5.6231      1.00000
    196       5.6367      1.00000
    197       5.6439      1.00000
    198       5.6458      1.00000
    199       5.6663      1.00000
    200       5.6810      1.00000
    201       5.6820      1.00000
    202       5.6918      1.00000
    203       5.6944      1.00000
    204       5.7111      1.00000
    205       5.7467      1.00000
    206       5.7645      1.00000
    207       5.7729      1.00000
    208       5.7804      1.00000
    209       5.7951      1.00000
    210       5.8157      1.00000
    211       5.8456      1.00000
    212       5.9189      1.00000
    213       5.9437      1.00000
    214       5.9811      1.00000
    215       6.0051      1.00000
    216       6.0553      1.00000
    217       6.1335      1.00000
    218       6.1649      1.00000
    219       6.1821      1.00000
    220       6.1873      1.00000
    221       6.2250      1.00000
    222       6.3086      1.00000
    223       6.3214      1.00000
    224       6.3642      1.00000
    225       6.6661      1.10803
    226       6.7910      0.90721
    227       6.8202      0.83346
    228       6.9433      0.38447
    229       7.1076      0.07018
    230       7.1596      0.03983
    231       7.1848      0.01263
    232       7.2415      0.00024
    233       7.2918     -0.00340
    234       7.3208     -0.00014
    235       7.3705     -0.00003
    236       7.4149     -0.00003
    237       7.4728      0.00000
    238       7.5011      0.00000
    239       7.5378      0.00000
    240       7.5735      0.00000
    241       7.6379      0.00000
    242       7.6480      0.00000
    243       7.6636      0.00000
    244       7.7135      0.00000
    245       7.9331      0.00000
    246       7.9342      0.00000
    247       7.9388      0.00000
    248       8.0257      0.00000
    249       8.0744      0.00000
    250       8.1496      0.00000
    251       8.1545      0.00000
    252       8.1805      0.00000
    253       8.2366      0.00000
    254       8.2777      0.00000
    255       8.3249      0.00000
    256       8.3849      0.00000
    257       9.3699      0.00000
    258       9.5928      0.00000
    259      10.0342      0.00000
    260      10.0712      0.00000
    261      10.1504      0.00000
    262      10.3433      0.00000
    263      10.4124      0.00000
    264      10.4861      0.00000
    265      10.5541      0.00000
    266      10.7181      0.00000
    267      11.0576      0.00000
    268      11.1789      0.00000
    269      11.2623      0.00000
    270      11.3735      0.00000
    271      11.5082      0.00000
    272      11.6218      0.00000
    273      11.6509      0.00000
    274      11.6596      0.00000
    275      11.8069      0.00000
    276      11.8942      0.00000
    277      11.9024      0.00000
    278      12.1300      0.00000
    279      12.1326      0.00000
    280      12.2120      0.00000
    281      12.4426      0.00000
    282      12.5072      0.00000
    283      12.6647      0.00000
    284      12.7654      0.00000
    285      12.7983      0.00000
    286      12.8100      0.00000
    287      12.8277      0.00000
    288      12.8740      0.00000
    289      12.8905      0.00000
    290      12.9141      0.00000
    291      12.9295      0.00000
    292      13.0452      0.00000
    293      13.0876      0.00000
    294      13.0947      0.00000
    295      13.1363      0.00000
    296      13.2742      0.00000
    297      13.2903      0.00000
    298      13.3328      0.00000
    299      13.3427      0.00000
    300      13.4069      0.00000
    301      13.4762      0.00000
    302      13.5470      0.00000
    303      13.5821      0.00000
    304      13.6548      0.00000
    305      13.6592      0.00000
    306      13.8497      0.00000
    307      13.8585      0.00000
    308      13.9242      0.00000
    309      13.9537      0.00000
    310      13.9685      0.00000
    311      14.0221      0.00000
    312      14.1665      0.00000
    313      14.1867      0.00000
    314      14.2369      0.00000
    315      14.3035      0.00000
    316      14.3284      0.00000
    317      14.3836      0.00000
    318      14.4048      0.00000
    319      14.6121      0.00000
    320      14.6570      0.00000
    321      14.7050      0.00000
    322      14.7785      0.00000
    323      14.8837      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6856      1.00000
      2     -51.6853      1.00000
      3     -51.6853      1.00000
      4     -51.6840      1.00000
      5     -51.6840      1.00000
      6     -51.6836      1.00000
      7     -51.6390      1.00000
      8     -51.6388      1.00000
      9     -51.6388      1.00000
     10     -51.6368      1.00000
     11     -51.6367      1.00000
     12     -51.6366      1.00000
     13     -51.6344      1.00000
     14     -51.6307      1.00000
     15     -51.6307      1.00000
     16     -51.6246      1.00000
     17     -51.6246      1.00000
     18     -51.6233      1.00000
     19     -51.6195      1.00000
     20     -51.6157      1.00000
     21     -51.6157      1.00000
     22     -51.6083      1.00000
     23     -51.6080      1.00000
     24     -51.6080      1.00000
     25     -51.6071      1.00000
     26     -51.6071      1.00000
     27     -51.6068      1.00000
     28     -51.6026      1.00000
     29     -51.6026      1.00000
     30     -51.6011      1.00000
     31     -51.5964      1.00000
     32     -51.5958      1.00000
     33     -51.5958      1.00000
     34     -51.5637      1.00000
     35     -51.5631      1.00000
     36     -51.5631      1.00000
     37     -51.5543      1.00000
     38     -51.5543      1.00000
     39     -51.5485      1.00000
     40     -51.5366      1.00000
     41     -51.5366      1.00000
     42     -51.5366      1.00000
     43     -51.5192      1.00000
     44     -51.5192      1.00000
     45     -51.5192      1.00000
     46     -51.4217      1.00000
     47     -51.4217      1.00000
     48     -51.4217      1.00000
     49      -8.3762      1.00000
     50      -8.3155      1.00000
     51      -8.3097      1.00000
     52      -8.2778      1.00000
     53      -7.5747      1.00000
     54      -7.5376      1.00000
     55      -7.5052      1.00000
     56      -7.4687      1.00000
     57      -7.1087      1.00000
     58      -7.0966      1.00000
     59      -7.0533      1.00000
     60      -6.9188      1.00000
     61      -6.6435      1.00000
     62      -6.6416      1.00000
     63      -6.6194      1.00000
     64      -6.6076      1.00000
     65      -6.5721      1.00000
     66      -6.5614      1.00000
     67      -6.5236      1.00000
     68      -6.5091      1.00000
     69      -6.4770      1.00000
     70      -6.4140      1.00000
     71      -6.4128      1.00000
     72      -6.3723      1.00000
     73      -6.3612      1.00000
     74      -6.2872      1.00000
     75      -6.2637      1.00000
     76      -6.0222      1.00000
     77      -5.9920      1.00000
     78      -5.9650      1.00000
     79      -5.8825      1.00000
     80      -5.8746      1.00000
     81      -0.8197      1.00000
     82      -0.7223      1.00000
     83      -0.6849      1.00000
     84      -0.5112      1.00000
     85      -0.3307      1.00000
     86      -0.2898      1.00000
     87      -0.2299      1.00000
     88       0.2047      1.00000
     89       0.3050      1.00000
     90       0.3360      1.00000
     91       0.3723      1.00000
     92       0.4988      1.00000
     93       0.6234      1.00000
     94       0.6699      1.00000
     95       0.6877      1.00000
     96       0.7177      1.00000
     97       0.8143      1.00000
     98       0.8982      1.00000
     99       0.9284      1.00000
    100       0.9529      1.00000
    101       1.1102      1.00000
    102       1.1236      1.00000
    103       1.1470      1.00000
    104       1.1781      1.00000
    105       1.2035      1.00000
    106       1.2458      1.00000
    107       1.2488      1.00000
    108       1.2522      1.00000
    109       1.3230      1.00000
    110       1.3871      1.00000
    111       1.4884      1.00000
    112       1.5916      1.00000
    113       1.8594      1.00000
    114       1.9296      1.00000
    115       1.9672      1.00000
    116       1.9903      1.00000
    117       2.0147      1.00000
    118       2.0275      1.00000
    119       2.1158      1.00000
    120       2.1607      1.00000
    121       2.2900      1.00000
    122       2.2972      1.00000
    123       2.3450      1.00000
    124       2.4585      1.00000
    125       2.4899      1.00000
    126       2.5246      1.00000
    127       2.5592      1.00000
    128       2.5929      1.00000
    129       2.6437      1.00000
    130       2.6615      1.00000
    131       2.6776      1.00000
    132       2.7064      1.00000
    133       2.7144      1.00000
    134       2.7145      1.00000
    135       2.7264      1.00000
    136       2.7342      1.00000
    137       2.7722      1.00000
    138       2.7832      1.00000
    139       2.8049      1.00000
    140       2.8106      1.00000
    141       2.8406      1.00000
    142       2.8670      1.00000
    143       2.8913      1.00000
    144       2.9118      1.00000
    145       2.9349      1.00000
    146       3.0321      1.00000
    147       3.0448      1.00000
    148       3.0755      1.00000
    149       3.0794      1.00000
    150       3.1630      1.00000
    151       3.2101      1.00000
    152       3.2824      1.00000
    153       3.3485      1.00000
    154       3.3772      1.00000
    155       3.4328      1.00000
    156       3.6195      1.00000
    157       3.7398      1.00000
    158       3.8409      1.00000
    159       3.8719      1.00000
    160       3.9377      1.00000
    161       3.9629      1.00000
    162       3.9997      1.00000
    163       4.0860      1.00000
    164       4.1162      1.00000
    165       4.1346      1.00000
    166       4.1485      1.00000
    167       4.1942      1.00000
    168       4.2054      1.00000
    169       4.2783      1.00000
    170       4.3354      1.00000
    171       4.3972      1.00000
    172       4.4051      1.00000
    173       4.8480      1.00000
    174       4.8942      1.00000
    175       4.9271      1.00000
    176       4.9450      1.00000
    177       5.1969      1.00000
    178       5.2165      1.00000
    179       5.2351      1.00000
    180       5.2492      1.00000
    181       5.2763      1.00000
    182       5.3232      1.00000
    183       5.4022      1.00000
    184       5.4135      1.00000
    185       5.4151      1.00000
    186       5.4446      1.00000
    187       5.4653      1.00000
    188       5.4759      1.00000
    189       5.5497      1.00000
    190       5.5508      1.00000
    191       5.5816      1.00000
    192       5.5977      1.00000
    193       5.6006      1.00000
    194       5.6221      1.00000
    195       5.6397      1.00000
    196       5.6407      1.00000
    197       5.6446      1.00000
    198       5.6595      1.00000
    199       5.6639      1.00000
    200       5.6708      1.00000
    201       5.6761      1.00000
    202       5.6772      1.00000
    203       5.6959      1.00000
    204       5.7119      1.00000
    205       5.7170      1.00000
    206       5.7249      1.00000
    207       5.7316      1.00000
    208       5.7375      1.00000
    209       5.8156      1.00000
    210       5.8392      1.00000
    211       5.8940      1.00000
    212       5.9156      1.00000
    213       5.9229      1.00000
    214       5.9426      1.00000
    215       5.9476      1.00000
    216       5.9706      1.00000
    217       5.9773      1.00000
    218       5.9933      1.00000
    219       6.0298      1.00000
    220       6.0484      1.00000
    221       6.2137      1.00000
    222       6.2288      1.00000
    223       6.2882      1.00000
    224       6.3574      1.00000
    225       7.0761      0.51114
    226       7.1825      0.13021
    227       7.2036      0.05416
    228       7.2801     -0.06823
    229       7.2827     -0.02197
    230       7.2899     -0.01320
    231       7.3057     -0.01794
    232       7.3691     -0.01547
    233       7.4079     -0.01343
    234       7.4421     -0.00029
    235       7.4439     -0.00004
    236       7.4953     -0.00003
    237       7.5504      0.00000
    238       7.6046      0.00000
    239       7.6181      0.00000
    240       7.6353      0.00000
    241       7.6601      0.00000
    242       7.6718      0.00000
    243       7.7017      0.00000
    244       7.7063      0.00000
    245       7.7165      0.00000
    246       7.7526      0.00000
    247       7.7563      0.00000
    248       7.8000      0.00000
    249       7.8321      0.00000
    250       7.8571      0.00000
    251       7.8781      0.00000
    252       7.9625      0.00000
    253       8.0836      0.00000
    254       8.1625      0.00000
    255       8.2057      0.00000
    256       8.2612      0.00000
    257       9.5185      0.00000
    258       9.9971      0.00000
    259      10.0720      0.00000
    260      10.0966      0.00000
    261      10.3610      0.00000
    262      10.3740      0.00000
    263      10.4741      0.00000
    264      10.5449      0.00000
    265      10.5916      0.00000
    266      10.7088      0.00000
    267      10.7404      0.00000
    268      10.8646      0.00000
    269      10.9686      0.00000
    270      10.9822      0.00000
    271      11.0864      0.00000
    272      11.1358      0.00000
    273      11.3080      0.00000
    274      11.4600      0.00000
    275      11.6079      0.00000
    276      11.7908      0.00000
    277      11.9479      0.00000
    278      11.9992      0.00000
    279      12.0894      0.00000
    280      12.1716      0.00000
    281      12.2975      0.00000
    282      12.3906      0.00000
    283      12.5241      0.00000
    284      12.6105      0.00000
    285      12.7216      0.00000
    286      12.7810      0.00000
    287      12.8162      0.00000
    288      12.8575      0.00000
    289      12.8652      0.00000
    290      12.9992      0.00000
    291      13.0049      0.00000
    292      13.0988      0.00000
    293      13.1611      0.00000
    294      13.1835      0.00000
    295      13.2584      0.00000
    296      13.3211      0.00000
    297      13.3356      0.00000
    298      13.3858      0.00000
    299      13.3862      0.00000
    300      13.4358      0.00000
    301      13.4473      0.00000
    302      13.5514      0.00000
    303      13.5839      0.00000
    304      13.6212      0.00000
    305      13.6600      0.00000
    306      13.7117      0.00000
    307      13.7494      0.00000
    308      13.7986      0.00000
    309      13.8443      0.00000
    310      13.8600      0.00000
    311      14.0019      0.00000
    312      14.0368      0.00000
    313      14.2966      0.00000
    314      14.3199      0.00000
    315      14.3805      0.00000
    316      14.5708      0.00000
    317      14.5951      0.00000
    318      14.6165      0.00000
    319      14.7395      0.00000
    320      14.8941      0.00000
    321      14.9691      0.00000
    322      15.0437      0.00000
    323      15.0873      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6856      1.00000
      2     -51.6853      1.00000
      3     -51.6853      1.00000
      4     -51.6840      1.00000
      5     -51.6840      1.00000
      6     -51.6836      1.00000
      7     -51.6390      1.00000
      8     -51.6388      1.00000
      9     -51.6388      1.00000
     10     -51.6367      1.00000
     11     -51.6367      1.00000
     12     -51.6366      1.00000
     13     -51.6344      1.00000
     14     -51.6307      1.00000
     15     -51.6307      1.00000
     16     -51.6246      1.00000
     17     -51.6246      1.00000
     18     -51.6233      1.00000
     19     -51.6195      1.00000
     20     -51.6157      1.00000
     21     -51.6157      1.00000
     22     -51.6083      1.00000
     23     -51.6080      1.00000
     24     -51.6080      1.00000
     25     -51.6071      1.00000
     26     -51.6071      1.00000
     27     -51.6068      1.00000
     28     -51.6026      1.00000
     29     -51.6026      1.00000
     30     -51.6011      1.00000
     31     -51.5964      1.00000
     32     -51.5958      1.00000
     33     -51.5958      1.00000
     34     -51.5637      1.00000
     35     -51.5631      1.00000
     36     -51.5631      1.00000
     37     -51.5543      1.00000
     38     -51.5543      1.00000
     39     -51.5485      1.00000
     40     -51.5366      1.00000
     41     -51.5366      1.00000
     42     -51.5366      1.00000
     43     -51.5192      1.00000
     44     -51.5192      1.00000
     45     -51.5192      1.00000
     46     -51.4217      1.00000
     47     -51.4217      1.00000
     48     -51.4217      1.00000
     49      -8.2855      1.00000
     50      -8.2736      1.00000
     51      -8.2396      1.00000
     52      -8.2396      1.00000
     53      -7.7861      1.00000
     54      -7.7861      1.00000
     55      -7.7646      1.00000
     56      -7.5739      1.00000
     57      -6.8399      1.00000
     58      -6.8399      1.00000
     59      -6.8047      1.00000
     60      -6.7609      1.00000
     61      -6.6129      1.00000
     62      -6.6129      1.00000
     63      -6.5795      1.00000
     64      -6.5795      1.00000
     65      -6.5566      1.00000
     66      -6.5566      1.00000
     67      -6.5506      1.00000
     68      -6.4988      1.00000
     69      -6.4851      1.00000
     70      -6.4851      1.00000
     71      -6.4312      1.00000
     72      -6.4312      1.00000
     73      -6.3804      1.00000
     74      -6.3804      1.00000
     75      -6.3629      1.00000
     76      -6.0676      1.00000
     77      -5.9809      1.00000
     78      -5.9809      1.00000
     79      -5.9181      1.00000
     80      -5.9013      1.00000
     81      -0.7760      1.00000
     82      -0.6292      1.00000
     83      -0.6292      1.00000
     84      -0.4955      1.00000
     85      -0.3943      1.00000
     86      -0.3943      1.00000
     87      -0.1927      1.00000
     88       0.3293      1.00000
     89       0.3491      1.00000
     90       0.3491      1.00000
     91       0.4735      1.00000
     92       0.4812      1.00000
     93       0.4812      1.00000
     94       0.5265      1.00000
     95       0.5530      1.00000
     96       0.5530      1.00000
     97       0.8535      1.00000
     98       0.9427      1.00000
     99       0.9427      1.00000
    100       1.0028      1.00000
    101       1.0286      1.00000
    102       1.0286      1.00000
    103       1.0915      1.00000
    104       1.0915      1.00000
    105       1.1353      1.00000
    106       1.1353      1.00000
    107       1.3750      1.00000
    108       1.4593      1.00000
    109       1.6818      1.00000
    110       1.6818      1.00000
    111       1.8197      1.00000
    112       1.8397      1.00000
    113       1.8624      1.00000
    114       1.8624      1.00000
    115       1.9119      1.00000
    116       1.9359      1.00000
    117       1.9359      1.00000
    118       1.9991      1.00000
    119       1.9991      1.00000
    120       1.9993      1.00000
    121       2.3292      1.00000
    122       2.3572      1.00000
    123       2.3572      1.00000
    124       2.4097      1.00000
    125       2.4097      1.00000
    126       2.4384      1.00000
    127       2.5250      1.00000
    128       2.5250      1.00000
    129       2.5260      1.00000
    130       2.5409      1.00000
    131       2.5516      1.00000
    132       2.5516      1.00000
    133       2.6022      1.00000
    134       2.6022      1.00000
    135       2.6257      1.00000
    136       2.6257      1.00000
    137       2.6265      1.00000
    138       2.7660      1.00000
    139       2.7660      1.00000
    140       2.7855      1.00000
    141       2.7922      1.00000
    142       2.8502      1.00000
    143       2.8941      1.00000
    144       2.8941      1.00000
    145       2.9225      1.00000
    146       2.9225      1.00000
    147       3.0518      1.00000
    148       3.0518      1.00000
    149       3.0692      1.00000
    150       3.0796      1.00000
    151       3.0796      1.00000
    152       3.1347      1.00000
    153       3.3930      1.00000
    154       3.3930      1.00000
    155       3.4449      1.00000
    156       3.6413      1.00000
    157       3.7324      1.00000
    158       3.7324      1.00000
    159       3.7569      1.00000
    160       3.8238      1.00000
    161       3.8238      1.00000
    162       4.0549      1.00000
    163       4.0549      1.00000
    164       4.2754      1.00000
    165       4.4612      1.00000
    166       4.5428      1.00000
    167       4.5777      1.00000
    168       4.5777      1.00000
    169       4.8491      1.00000
    170       4.8674      1.00000
    171       4.8674      1.00000
    172       4.9479      1.00000
    173       4.9628      1.00000
    174       4.9628      1.00000
    175       4.9897      1.00000
    176       4.9897      1.00000
    177       5.1545      1.00000
    178       5.1684      1.00000
    179       5.1684      1.00000
    180       5.2107      1.00000
    181       5.2107      1.00000
    182       5.2252      1.00000
    183       5.2306      1.00000
    184       5.2306      1.00000
    185       5.3316      1.00000
    186       5.3316      1.00000
    187       5.3824      1.00000
    188       5.4515      1.00000
    189       5.5176      1.00000
    190       5.5189      1.00000
    191       5.5189      1.00000
    192       5.5291      1.00000
    193       5.5778      1.00000
    194       5.5778      1.00000
    195       5.6239      1.00000
    196       5.6256      1.00000
    197       5.6256      1.00000
    198       5.6305      1.00000
    199       5.6305      1.00000
    200       5.6414      1.00000
    201       5.6681      1.00000
    202       5.6681      1.00000
    203       5.6734      1.00000
    204       5.6834      1.00000
    205       5.7590      1.00000
    206       5.7590      1.00000
    207       5.7899      1.00000
    208       5.7899      1.00000
    209       5.7943      1.00000
    210       5.8621      1.00000
    211       5.9007      1.00000
    212       5.9182      1.00000
    213       5.9182      1.00000
    214       5.9500      1.00000
    215       5.9500      1.00000
    216       5.9732      1.00000
    217       5.9882      1.00000
    218       5.9882      1.00000
    219       6.0000      1.00000
    220       6.0000      1.00000
    221       6.0424      1.00000
    222       6.0424      1.00000
    223       6.0604      1.00000
    224       6.1053      1.00000
    225       7.1325      0.29456
    226       7.1367      0.16103
    227       7.1367      0.12109
    228       7.2725     -0.03556
    229       7.2725     -0.01445
    230       7.3270     -0.02375
    231       7.3422     -0.02752
    232       7.4021     -0.02164
    233       7.4021     -0.01554
    234       7.4770     -0.00039
    235       7.4770     -0.00006
    236       7.5260     -0.00005
    237       7.5260      0.00000
    238       7.5599      0.00000
    239       7.6098      0.00000
    240       7.6098      0.00000
    241       7.6399      0.00000
    242       7.7264      0.00000
    243       7.7264      0.00000
    244       7.7641      0.00000
    245       7.8684      0.00000
    246       7.8811      0.00000
    247       7.8811      0.00000
    248       7.9884      0.00000
    249       8.1392      0.00000
    250       8.1419      0.00000
    251       8.1419      0.00000
    252       8.2158      0.00000
    253       8.2158      0.00000
    254       8.2979      0.00000
    255       8.3369      0.00000
    256       8.3369      0.00000
    257       8.9331      0.00000
    258       9.6315      0.00000
    259       9.6315      0.00000
    260       9.8257      0.00000
    261       9.9174      0.00000
    262      10.2489      0.00000
    263      10.2489      0.00000
    264      10.2918      0.00000
    265      10.2961      0.00000
    266      10.3286      0.00000
    267      10.3286      0.00000
    268      10.7979      0.00000
    269      10.7979      0.00000
    270      10.9626      0.00000
    271      10.9626      0.00000
    272      11.1074      0.00000
    273      11.3375      0.00000
    274      11.3375      0.00000
    275      11.5745      0.00000
    276      11.7117      0.00000
    277      11.7117      0.00000
    278      11.7853      0.00000
    279      11.8187      0.00000
    280      12.0144      0.00000
    281      12.0561      0.00000
    282      12.0561      0.00000
    283      12.0942      0.00000
    284      12.0942      0.00000
    285      12.2129      0.00000
    286      12.4306      0.00000
    287      12.5561      0.00000
    288      12.5561      0.00000
    289      12.6981      0.00000
    290      12.8316      0.00000
    291      12.8316      0.00000
    292      13.2928      0.00000
    293      13.2928      0.00000
    294      13.4357      0.00000
    295      13.5097      0.00000
    296      13.5240      0.00000
    297      13.5240      0.00000
    298      13.5484      0.00000
    299      13.6643      0.00000
    300      13.6643      0.00000
    301      13.6713      0.00000
    302      13.7979      0.00000
    303      13.7979      0.00000
    304      13.8502      0.00000
    305      13.8502      0.00000
    306      14.1114      0.00000
    307      14.3669      0.00000
    308      14.3669      0.00000
    309      14.5323      0.00000
    310      14.5660      0.00000
    311      14.5660      0.00000
    312      14.6467      0.00000
    313      14.7023      0.00000
    314      14.7023      0.00000
    315      14.8145      0.00000
    316      14.8357      0.00000
    317      14.8357      0.00000
    318      14.8758      0.00000
    319      15.0465      0.00000
    320      15.0465      0.00000
    321      15.0654      0.00000
    322      15.1081      0.00000
    323      15.2273      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
  3.684  -1.026   0.004   0.004  -0.002  -0.000  -0.000   0.000
 -1.026   0.341  -0.001  -0.001   0.001   0.000   0.000  -0.000
  0.004  -0.001   1.213   0.000  -0.009  -0.086  -0.000   0.000
  0.004  -0.001   0.000   1.213  -0.009  -0.000  -0.086   0.000
 -0.002   0.001  -0.009  -0.009   1.231   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
  0.002  -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        0.387   0.361   0.000   0.748
    2        0.387   0.364   0.000   0.752
    3        0.386   0.360   0.000   0.746
    4        0.387   0.361   0.000   0.748
    5        0.387   0.365   0.000   0.752
    6        0.386   0.364   0.000   0.750
    7        0.416   0.314   0.000   0.730
    8        0.420   6.528   7.378  14.326
    9        0.420   6.523   7.400  14.343
   10        0.420   6.525   7.394  14.340
   11        0.414   6.514   7.435  14.364
   12        0.407   6.487   7.490  14.384
   13        0.420   6.523   7.387  14.330
   14        0.420   6.527   7.449  14.395
   15        0.419   6.522   7.469  14.410
   16        0.420   6.524   7.408  14.353
   17        0.420   6.527   7.462  14.409
   18        0.421   6.528   7.360  14.308
   19        0.406   6.489   7.408  14.303
   20        0.421   6.527   7.398  14.346
   21        0.420   6.527   7.430  14.377
   22        0.420   6.523   7.463  14.406
   23        0.405   6.493   7.365  14.263
   24        1.334   2.383   0.000   3.718
   25        1.327   2.387   0.000   3.714
   26        1.354   2.308   0.000   3.661
   27        1.327   2.381   0.000   3.708
   28        1.336   2.381   0.000   3.717
   29        1.327   2.385   0.000   3.713
   30        1.332   2.391   0.000   3.723
   31        1.360   2.296   0.000   3.656
   32        1.328   2.390   0.000   3.718
   33        1.326   2.388   0.000   3.714
   34        1.327   2.388   0.000   3.715
   35        1.328   2.386   0.000   3.715
   36        1.328   2.380   0.000   3.709
   37        1.356   2.295   0.000   3.651
   38        1.330   2.388   0.000   3.718
   39        1.326   2.383   0.000   3.709
   40        1.329   2.383   0.000   3.712
   41        1.327   2.386   0.000   3.714
   42        1.328   2.388   0.000   3.716
   43        1.357   2.304   0.000   3.660
   44        1.329   2.386   0.000   3.715
   45        1.327   2.385   0.000   3.712
   46        1.329   2.389   0.000   3.718
   47        1.327   2.388   0.000   3.715
   48        1.329   2.390   0.000   3.719
   49        1.328   2.385   0.000   3.713
   50        1.329   2.385   0.000   3.714
   51        1.328   2.387   0.000   3.715
   52        1.354   2.298   0.000   3.652
   53        1.329   2.384   0.000   3.713
   54        1.326   2.390   0.000   3.716
   55        1.327   2.388   0.000   3.714
--------------------------------------------------
tot         52.058 182.704 118.697 353.459
 


 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   0.001
    5        0.000   0.000   0.000   0.001
    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  -0.003
    9       -0.000   0.000   0.003   0.003
   10       -0.000   0.000   0.004   0.004
   11        0.000   0.000   0.035   0.036
   12        0.000   0.000   0.016   0.016
   13       -0.000   0.000   0.006   0.006
   14       -0.000  -0.000  -0.004  -0.004
   15       -0.000   0.000   0.006   0.006
   16       -0.000   0.000   0.001   0.001
   17       -0.000  -0.000  -0.003  -0.003
   18       -0.000   0.000  -0.003  -0.003
   19        0.000   0.000   0.011   0.011
   20       -0.000  -0.000  -0.003  -0.003
   21       -0.000  -0.000  -0.002  -0.002
   22       -0.000   0.000   0.005   0.005
   23        0.000   0.000   0.014   0.015
   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  -0.001   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.001  -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  -0.001   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          0.005  -0.001   0.083   0.087
 
    CHARGE:  cpu time    0.7110: real time    0.7145
    FORLOC:  cpu time    0.0560: real time    0.0563
    FORNL :  cpu time    4.6663: real time    4.6917
    STRESS:  cpu time   13.9145: real time   13.9905
    FORCOR:  cpu time    0.3664: real time    0.3682
    FORHAR:  cpu time    0.0849: real time    0.0854
    MIXING:  cpu time    0.0081: real time    0.0082
    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   -9866.68816 -9866.68816 -9866.68816   174.52089  -174.52089   174.52089
  Hartree  7610.51345  7610.51345  7610.51345   106.60093  -106.60093   106.60093
  E(xc)   -2320.42701 -2320.42701 -2320.42701     0.05004    -0.05004     0.05004
  Local   -5124.88893 -5124.88893 -5124.88893  -276.87987   276.87987  -276.87987
  n-local  1922.93562  1927.01772  1931.70559     1.49608    -1.29252     1.35579
  augment  1768.58448  1768.58448  1768.58448    -0.44627     0.44627    -0.44627
  Kinetic  4720.39789  4740.79231  4748.52098    -5.28967     6.25035    -5.57620
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.79098     0.79098     0.79098    -0.47822     0.47822    -0.47822
  in kB       1.43118     1.43118     1.43118    -0.86528     0.86528    -0.86528
  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
 -----------------------------------------------------------------------------------------------
   -.227E+01 -.262E+01 -.262E+01   0.227E+01 0.266E+01 0.266E+01   0.175E-01 -.343E-01 -.343E-01   -.562E-03 -.158E-03 -.158E-03
   0.228E+01 0.265E+01 0.265E+01   -.257E+01 -.286E+01 -.286E+01   0.300E+00 0.219E+00 0.219E+00   -.850E-03 -.123E-02 -.123E-02
   0.262E+01 -.262E+01 0.227E+01   -.266E+01 0.266E+01 -.227E+01   0.343E-01 -.343E-01 -.175E-01   0.158E-03 -.158E-03 0.562E-03
   0.262E+01 0.227E+01 -.262E+01   -.266E+01 -.227E+01 0.266E+01   0.343E-01 -.175E-01 -.343E-01   0.158E-03 0.562E-03 -.158E-03
   -.265E+01 -.228E+01 0.265E+01   0.286E+01 0.257E+01 -.286E+01   -.219E+00 -.300E+00 0.219E+00   0.123E-02 0.850E-03 -.123E-02
   -.265E+01 0.265E+01 -.228E+01   0.286E+01 -.286E+01 0.257E+01   -.219E+00 0.219E+00 -.300E+00   0.123E-02 -.123E-02 0.850E-03
   -.112E+02 0.112E+02 0.112E+02   0.120E+02 -.120E+02 -.120E+02   -.115E+01 0.115E+01 0.115E+01   -.133E-02 0.133E-02 0.133E-02
   0.168E+02 0.200E+02 0.118E+02   -.169E+02 -.180E+02 -.122E+02   0.114E+00 -.203E+01 0.332E+00   0.246E-03 0.823E-02 -.699E-02
   -.432E+02 -.197E+02 0.432E+02   0.433E+02 0.172E+02 -.433E+02   -.158E+00 0.251E+01 0.158E+00   0.598E-02 0.714E-03 -.598E-02
   0.285E+02 -.285E+02 0.120E+02   -.284E+02 0.284E+02 -.943E+01   -.556E-01 0.556E-01 -.253E+01   -.572E-02 0.572E-02 -.624E-02
   0.188E+00 -.188E+00 -.188E+00   -.263E+00 0.263E+00 0.263E+00   0.742E-01 -.742E-01 -.742E-01   0.395E-02 -.395E-02 -.395E-02
   0.286E+02 -.286E+02 -.146E+02   -.287E+02 0.287E+02 0.120E+02   0.899E-02 -.899E-02 0.255E+01   -.983E-02 0.983E-02 -.109E-02
   -.432E+02 0.432E+02 -.197E+02   0.433E+02 -.433E+02 0.172E+02   -.158E+00 0.158E+00 0.251E+01   0.598E-02 -.598E-02 0.714E-03
   -.200E+02 -.168E+02 0.118E+02   0.180E+02 0.169E+02 -.122E+02   0.203E+01 -.114E+00 0.332E+00   -.823E-02 -.246E-03 -.699E-02
   0.197E+02 0.432E+02 0.432E+02   -.172E+02 -.433E+02 -.433E+02   -.251E+01 0.158E+00 0.158E+00   -.714E-03 -.598E-02 -.598E-02
   0.285E+02 0.120E+02 -.285E+02   -.284E+02 -.943E+01 0.284E+02   -.556E-01 -.253E+01 0.556E-01   -.572E-02 -.624E-02 0.572E-02
   -.200E+02 0.118E+02 -.168E+02   0.180E+02 -.122E+02 0.169E+02   0.203E+01 0.332E+00 -.114E+00   -.823E-02 -.699E-02 -.246E-03
   0.168E+02 0.118E+02 0.200E+02   -.169E+02 -.122E+02 -.180E+02   0.114E+00 0.332E+00 -.203E+01   0.246E-03 -.699E-02 0.823E-02
   0.286E+02 -.146E+02 -.286E+02   -.287E+02 0.120E+02 0.287E+02   0.899E-02 0.255E+01 -.899E-02   -.983E-02 -.109E-02 0.983E-02
   -.118E+02 -.168E+02 0.200E+02   0.122E+02 0.169E+02 -.180E+02   -.332E+00 -.114E+00 -.203E+01   0.699E-02 -.246E-03 0.823E-02
   -.118E+02 0.200E+02 -.168E+02   0.122E+02 -.180E+02 0.169E+02   -.332E+00 -.203E+01 -.114E+00   0.699E-02 0.823E-02 -.246E-03
   -.120E+02 -.285E+02 -.285E+02   0.943E+01 0.284E+02 0.284E+02   0.253E+01 0.556E-01 0.556E-01   0.624E-02 0.572E-02 0.572E-02
   0.146E+02 -.286E+02 -.286E+02   -.120E+02 0.287E+02 0.287E+02   -.255E+01 -.899E-02 -.899E-02   0.109E-02 0.983E-02 0.983E-02
   -.196E+03 -.171E+03 0.196E+03   0.197E+03 0.170E+03 -.197E+03   -.810E+00 0.218E+00 0.810E+00   -.266E-02 0.809E-04 0.266E-02
   0.193E+03 -.193E+03 0.199E+03   -.193E+03 0.193E+03 -.199E+03   0.926E-01 -.926E-01 -.284E+00   0.213E-02 -.213E-02 -.340E-02
   0.218E+03 -.218E+03 -.218E+03   -.221E+03 0.221E+03 0.221E+03   0.282E+01 -.282E+01 -.282E+01   -.436E-02 0.436E-02 0.436E-02
   -.199E+03 -.193E+03 -.193E+03   0.199E+03 0.193E+03 0.193E+03   0.284E+00 -.926E-01 -.926E-01   0.340E-02 -.213E-02 -.213E-02
   -.196E+03 0.196E+03 -.171E+03   0.197E+03 -.197E+03 0.170E+03   -.810E+00 0.810E+00 0.218E+00   -.266E-02 0.266E-02 0.809E-04
   0.193E+03 0.199E+03 -.193E+03   -.193E+03 -.199E+03 0.193E+03   0.926E-01 -.284E+00 -.926E-01   0.213E-02 -.340E-02 -.213E-02
   0.171E+03 0.196E+03 0.196E+03   -.170E+03 -.197E+03 -.197E+03   -.218E+00 0.810E+00 0.810E+00   -.809E-04 0.266E-02 0.266E-02
   -.223E+03 0.223E+03 0.223E+03   0.226E+03 -.226E+03 -.226E+03   -.339E+01 0.339E+01 0.339E+01   0.137E-02 -.137E-02 -.137E-02
   -.180E+03 -.172E+03 0.189E+03   0.180E+03 0.172E+03 -.189E+03   -.863E-01 0.364E-02 -.208E+00   -.386E-02 -.124E-02 -.456E-02
   -.183E+03 -.196E+03 -.190E+03   0.183E+03 0.196E+03 0.190E+03   0.213E-02 0.196E-02 0.215E+00   -.774E-03 -.290E-02 0.529E-02
   -.180E+03 0.189E+03 -.172E+03   0.180E+03 -.189E+03 0.172E+03   -.863E-01 -.208E+00 0.364E-02   -.386E-02 -.456E-02 -.124E-02
   -.185E+03 0.196E+03 0.185E+03   0.185E+03 -.195E+03 -.185E+03   -.214E+00 -.642E+00 0.214E+00   -.116E-02 -.656E-02 0.116E-02
   0.197E+03 0.195E+03 0.195E+03   -.197E+03 -.195E+03 -.195E+03   -.258E+00 0.102E+00 0.102E+00   0.302E-03 -.639E-02 -.639E-02
   0.215E+03 0.203E+03 -.215E+03   -.219E+03 -.205E+03 0.219E+03   0.317E+01 0.238E+01 -.317E+01   0.759E-03 -.578E-02 -.759E-03
   0.192E+03 -.177E+03 -.177E+03   -.191E+03 0.178E+03 0.178E+03   -.565E+00 -.142E+00 -.142E+00   0.260E-02 0.260E-02 0.260E-02
   0.190E+03 -.196E+03 0.183E+03   -.190E+03 0.196E+03 -.183E+03   -.215E+00 0.196E-02 -.213E-02   -.529E-02 -.290E-02 0.774E-03
   -.195E+03 -.197E+03 0.195E+03   0.195E+03 0.197E+03 -.195E+03   -.102E+00 0.258E+00 0.102E+00   0.639E-02 -.302E-03 -.639E-02
   -.185E+03 0.185E+03 0.196E+03   0.185E+03 -.185E+03 -.195E+03   -.214E+00 0.214E+00 -.642E+00   -.116E-02 0.116E-02 -.656E-02
   0.172E+03 0.180E+03 0.189E+03   -.172E+03 -.180E+03 -.189E+03   -.364E-02 0.863E-01 -.208E+00   0.124E-02 0.386E-02 -.456E-02
   0.215E+03 -.215E+03 0.203E+03   -.219E+03 0.219E+03 -.205E+03   0.317E+01 -.317E+01 0.238E+01   0.759E-03 -.759E-03 -.578E-02
   0.177E+03 -.192E+03 -.177E+03   -.178E+03 0.191E+03 0.178E+03   0.142E+00 0.565E+00 -.142E+00   -.260E-02 -.260E-02 0.260E-02
   0.190E+03 0.183E+03 -.196E+03   -.190E+03 -.183E+03 0.196E+03   -.215E+00 -.213E-02 0.196E-02   -.529E-02 0.774E-03 -.290E-02
   -.189E+03 0.180E+03 -.172E+03   0.189E+03 -.180E+03 0.172E+03   0.208E+00 0.863E-01 0.364E-02   0.456E-02 0.386E-02 -.124E-02
   -.183E+03 -.190E+03 -.196E+03   0.183E+03 0.190E+03 0.196E+03   0.213E-02 0.215E+00 0.196E-02   -.774E-03 0.529E-02 -.290E-02
   -.189E+03 -.172E+03 0.180E+03   0.189E+03 0.172E+03 -.180E+03   0.208E+00 0.364E-02 0.863E-01   0.456E-02 -.124E-02 0.386E-02
   0.177E+03 -.177E+03 -.192E+03   -.178E+03 0.178E+03 0.191E+03   0.142E+00 -.142E+00 0.565E+00   -.260E-02 0.260E-02 -.260E-02
   -.195E+03 0.195E+03 -.197E+03   0.195E+03 -.195E+03 0.197E+03   -.102E+00 0.102E+00 0.258E+00   0.639E-02 -.639E-02 -.302E-03
   0.172E+03 0.189E+03 0.180E+03   -.172E+03 -.189E+03 -.180E+03   -.364E-02 -.208E+00 0.863E-01   0.124E-02 -.456E-02 0.386E-02
   -.203E+03 -.215E+03 -.215E+03   0.205E+03 0.219E+03 0.219E+03   -.238E+01 -.317E+01 -.317E+01   0.578E-02 -.759E-03 -.759E-03
   -.196E+03 0.185E+03 0.185E+03   0.195E+03 -.185E+03 -.185E+03   0.642E+00 0.214E+00 0.214E+00   0.656E-02 0.116E-02 0.116E-02
   0.196E+03 0.183E+03 -.190E+03   -.196E+03 -.183E+03 0.190E+03   -.196E-02 -.213E-02 0.215E+00   0.290E-02 0.774E-03 0.529E-02
   0.196E+03 -.190E+03 0.183E+03   -.196E+03 0.190E+03 -.183E+03   -.196E-02 0.215E+00 -.213E-02   0.290E-02 0.529E-02 0.774E-03
 -----------------------------------------------------------------------------------------------
   -.870E+00 0.870E+00 0.870E+00   -.256E-12 -.512E-12 0.199E-12   0.853E+00 -.853E+00 -.853E+00   0.833E-02 -.833E-02 -.833E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00559     -0.00025     -0.00025         0.011345      0.000641      0.000641
      2.38188      7.19713      7.19713         0.005080      0.000416      0.000416
      4.80161     -0.00025      4.79577        -0.000641      0.000641     -0.011345
      4.80161      4.79577     -0.00025        -0.000641     -0.011345      0.000641
      7.20696      2.41949      7.19713        -0.000416     -0.005080      0.000416
      7.20696      7.19713      2.41949        -0.000416      0.000416     -0.005080
      1.66432      3.13704      3.13704        -0.297072      0.297072      0.297072
      1.20776      1.18960      6.02782         0.004072     -0.012592     -0.020828
      8.37893      8.38744      6.02516        -0.000903     -0.005185      0.000903
      3.62021      1.18115      8.42409         0.003357     -0.003357     -0.006425
      6.00205      8.40204      8.40204         0.004008     -0.004008     -0.004008
      1.22087      3.58049      8.36504        -0.003696      0.003696     -0.005151
      8.37893      6.02516      8.38744        -0.000903      0.000903     -0.005185
      3.61177      3.59361      6.02782         0.012592     -0.004072     -0.020828
      6.01664      6.02516      6.02516         0.005185      0.000903      0.000903
      3.62021      8.42409      1.18115         0.003357     -0.006425     -0.003357
      3.61177      6.02782      3.59361         0.012592     -0.020828     -0.004072
      1.20776      6.02782      1.18960         0.004072     -0.020828     -0.012592
      1.22087      8.36504      3.58049        -0.003696     -0.005151      0.003696
      8.37627      3.59361      1.18960         0.020828     -0.004072     -0.012592
      8.37627      1.18960      3.59361         0.020828     -0.012592     -0.004072
      5.98000      1.18115      1.18115         0.006425     -0.003357     -0.003357
      6.03905      3.58049      3.58049         0.005151      0.003696      0.003696
      1.01871      1.06370      3.78265         0.029511      0.019351     -0.029511
      6.12753      8.27656      6.13924         0.001272     -0.001272     -0.004543
      3.74292      1.05844      1.05844         0.018607     -0.018607     -0.018607
      8.26485      8.27656      8.27656         0.004543     -0.001272     -0.001272
      1.01871      3.78265      1.06370         0.029511     -0.029511      0.019351
      6.12753      6.13924      8.27656         0.001272     -0.004543     -0.001272
      3.73766      3.78265      3.78265        -0.019351     -0.029511     -0.029511
      8.24202      6.16207      6.16207         0.008505     -0.008505     -0.008505
      1.05685      5.86455      8.50275        -0.009448     -0.002132     -0.008033
      3.47648      8.28192      3.44929        -0.001333     -0.013973      0.005121
      1.05685      8.50275      5.86455        -0.009448     -0.008033     -0.002132
      3.47802      6.13405      1.32334         0.003528     -0.010434     -0.003528
      3.73515      8.52741      8.52741         0.005876     -0.000057     -0.000057
      1.37249      6.08471      3.42888         0.012044     -0.035225     -0.012044
      3.71983      5.88050      5.88050         0.009355     -0.003499     -0.003499
      1.35207      8.28192      1.32488        -0.005121     -0.013973      0.001333
      5.87667      1.06621      8.52741         0.000057     -0.005876     -0.000057
      3.47802      1.32334      6.13405         0.003528     -0.003528     -0.010434
      8.53954      3.74451      8.50275         0.002132      0.009448     -0.008033
      1.37249      3.42888      6.08471         0.012044     -0.012044     -0.035225
      8.52359      1.08154      5.88050         0.003499     -0.009355     -0.003499
      1.35207      1.32488      8.28192        -0.005121      0.001333     -0.013973
      5.90134      3.74451      5.86455         0.008033      0.009448     -0.002132
      3.47648      3.44929      8.28192        -0.001333      0.005121     -0.013973
      5.90134      5.86455      3.74451         0.008033     -0.002132      0.009448
      8.52359      5.88050      1.08154         0.003499     -0.003499     -0.009355
      5.87667      8.52741      1.06621         0.000057     -0.000057     -0.005876
      8.53954      8.50275      3.74451         0.002132     -0.008033      0.009448
      8.31938      3.42888      3.42888         0.035225     -0.012044     -0.012044
      8.27003      1.32334      1.32334         0.010434     -0.003528     -0.003528
      6.12216      1.32488      3.44929         0.013973      0.001333      0.005121
      6.12216      3.44929      1.32488         0.013973      0.005121      0.001333
 -----------------------------------------------------------------------------------
    total drift:                               -0.008720      0.008720      0.008720


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.64241942 eV

  energy  without entropy=     -299.64241942  energy(sigma->0) =     -299.64241942
 
 d Force = 0.1291590E-02[ 0.506E-03, 0.208E-02]  d Energy = 0.1961363E-02-0.670E-03
 d Force = 0.1554133E+00[ 0.144E+00, 0.167E+00]  d Ewald  = 0.1554272E+00-0.139E-04


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


    POTLOK:  cpu time    0.3168: real time    0.3182


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)         0.552469
  left and right image   0.433313  0.427834 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00756      0.00315      0.00315        -0.004175     -0.001740     -0.001740
     -0.00327     -0.00239     -0.00239         0.001804      0.001321      0.001321
     -0.00315      0.00315     -0.00756         0.001740     -0.001740      0.004175
     -0.00315     -0.00756      0.00315         0.001740      0.004175     -0.001740
      0.00239      0.00327     -0.00239        -0.001321     -0.001804      0.001321
      0.00239     -0.00239      0.00327        -0.001321      0.001321     -0.001804
     -0.56528      0.56528      0.56528         0.312298     -0.312298     -0.312298
     -0.00496     -0.00892     -0.02074         0.002743      0.004926      0.011456
      0.00262      0.00084     -0.00262        -0.001447     -0.000467      0.001447
      0.01209     -0.01209     -0.00626        -0.006682      0.006682      0.003456
      0.00328     -0.00328     -0.00328        -0.001810      0.001810      0.001810
     -0.00382      0.00382      0.01098         0.002109     -0.002109     -0.006065
      0.00262     -0.00262      0.00084        -0.001447      0.001447     -0.000467
      0.00892      0.00496     -0.02074        -0.004926     -0.002743      0.011456
     -0.00084     -0.00262     -0.00262         0.000467      0.001447      0.001447
      0.01209     -0.00626     -0.01209        -0.006682      0.003456      0.006682
      0.00892     -0.02074      0.00496        -0.004926      0.011456     -0.002743
     -0.00496     -0.02074     -0.00892         0.002743      0.011456      0.004926
     -0.00382      0.01098      0.00382         0.002109     -0.006065     -0.002109
      0.02074      0.00496     -0.00892        -0.011456     -0.002743      0.004926
      0.02074     -0.00892      0.00496        -0.011456      0.004926     -0.002743
      0.00626     -0.01209     -0.01209        -0.003456      0.006682      0.006682
     -0.01098      0.00382      0.00382         0.006065     -0.002109     -0.002109
      0.02072      0.05338     -0.02072        -0.011448     -0.029490      0.011448
      0.00076     -0.00076     -0.00501        -0.000418      0.000418      0.002769
      0.03771     -0.03771     -0.03771        -0.020835      0.020835      0.020835
      0.00501     -0.00076     -0.00076        -0.002769      0.000418      0.000418
      0.02072     -0.02072      0.05338        -0.011448      0.011448     -0.029490
      0.00076     -0.00501     -0.00076        -0.000418      0.002769      0.000418
     -0.05338     -0.02072     -0.02072         0.029490      0.011448      0.011448
      0.00208     -0.00208     -0.00208        -0.001151      0.001151      0.001151
      0.00145     -0.00842      0.00853        -0.000800      0.004654     -0.004714
     -0.00136     -0.00440     -0.00161         0.000749      0.002431      0.000887
      0.00145      0.00853     -0.00842        -0.000800     -0.004714      0.004654
     -0.00076     -0.01174      0.00076         0.000417      0.006488     -0.000417
      0.00472     -0.00503     -0.00503        -0.002609      0.002778      0.002778
     -0.00029     -0.07965      0.00029         0.000162      0.044006     -0.000162
      0.00308     -0.00519     -0.00519        -0.001703      0.002865      0.002865
      0.00161     -0.00440      0.00136        -0.000887      0.002431     -0.000749
      0.00503     -0.00472     -0.00503        -0.002778      0.002609      0.002778
     -0.00076      0.00076     -0.01174         0.000417     -0.000417      0.006488
      0.00842     -0.00145      0.00853        -0.004654      0.000800     -0.004714
     -0.00029      0.00029     -0.07965         0.000162     -0.000162      0.044006
      0.00519     -0.00308     -0.00519        -0.002865      0.001703      0.002865
      0.00161      0.00136     -0.00440        -0.000887     -0.000749      0.002431
     -0.00853     -0.00145     -0.00842         0.004714      0.000800      0.004654
     -0.00136     -0.00161     -0.00440         0.000749      0.000887      0.002431
     -0.00853     -0.00842     -0.00145         0.004714      0.004654      0.000800
      0.00519     -0.00519     -0.00308        -0.002865      0.002865      0.001703
      0.00503     -0.00503     -0.00472        -0.002778      0.002778      0.002609
      0.00842      0.00853     -0.00145        -0.004654     -0.004714      0.000800
      0.07965      0.00029      0.00029        -0.044006     -0.000162     -0.000162
      0.01174      0.00076      0.00076        -0.006488     -0.000417     -0.000417
      0.00440      0.00136     -0.00161        -0.002431     -0.000749      0.000887
      0.00440     -0.00161      0.00136        -0.002431      0.000887     -0.000749
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
      0.00717     -0.00110     -0.00110
      0.00688      0.00174      0.00174
      0.00110     -0.00110     -0.00717
      0.00110     -0.00717     -0.00110
     -0.00174     -0.00688      0.00174
     -0.00174      0.00174     -0.00688
      0.01523     -0.01523     -0.01523
      0.00682     -0.00767     -0.00937
     -0.00235     -0.00565      0.00235
     -0.00333      0.00333     -0.00297
      0.00220     -0.00220     -0.00220
     -0.00159      0.00159     -0.01122
     -0.00235      0.00235     -0.00565
      0.00767     -0.00682     -0.00937
      0.00565      0.00235      0.00235
     -0.00333     -0.00297      0.00333
      0.00767     -0.00937     -0.00682
      0.00682     -0.00937     -0.00767
     -0.00159     -0.01122      0.00159
      0.00937     -0.00682     -0.00767
      0.00937     -0.00767     -0.00682
      0.00297      0.00333      0.00333
      0.01122      0.00159      0.00159
      0.01806     -0.01014     -0.01806
      0.00085     -0.00085     -0.00177
     -0.00223      0.00223      0.00223
      0.00177     -0.00085     -0.00085
      0.01806     -0.01806     -0.01014
      0.00085     -0.00177     -0.00085
      0.01014     -0.01806     -0.01806
      0.00735     -0.00735     -0.00735
     -0.01025      0.00252     -0.01275
     -0.00058     -0.01154      0.00601
     -0.01025     -0.01275      0.00252
      0.00395     -0.00395     -0.00395
      0.00327      0.00272      0.00272
      0.01221      0.00878     -0.01221
      0.00765     -0.00063     -0.00063
     -0.00601     -0.01154      0.00058
     -0.00272     -0.00327      0.00272
      0.00395     -0.00395     -0.00395
     -0.00252      0.01025     -0.01275
      0.01221     -0.01221      0.00878
      0.00063     -0.00765     -0.00063
     -0.00601      0.00058     -0.01154
      0.01275      0.01025      0.00252
     -0.00058      0.00601     -0.01154
      0.01275      0.00252      0.01025
      0.00063     -0.00063     -0.00765
     -0.00272      0.00272     -0.00327
     -0.00252     -0.01275      0.01025
     -0.00878     -0.01221     -0.01221
      0.00395     -0.00395     -0.00395
      0.01154      0.00058      0.00601
      0.01154      0.00601      0.00058
 ----------------------------------------------
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.504E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.4661
 eigenvalue spectrum of G is  4.4661


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


    WAVPRE:  cpu time  109.3564: real time  109.7724
    FEWALD:  cpu time    0.0015: real time    0.0015

 real space projection operators:
  total allocation   :      16177.19 KBytes
  max/ min on nodes  :       1378.98       1317.83

    ORTHCH:  cpu time    1.9099: real time    1.9218
     LOOP+:  cpu time  329.9627: real time  331.5859


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


    POTLOK:  cpu time    0.3814: real time    0.3845
    SETDIJ:  cpu time    0.0344: real time    0.0345
     EDDAV:  cpu time   25.9662: real time   26.1112
 BZINTS: Fermi energy:  6.984182;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526565
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6900: real time    0.6932
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   27.0810: real time   27.2325

 eigenvalue-minimisations  :  7808
 total energy-change (2. order) : 0.6654268E-02  (-0.1489213E-01)
 number of electron     453.0000030 magnetization       0.1024275
 augmentation part      131.9858822 magnetization       0.0687301

 Broyden mixing:
  rms(total) = 0.21722E-01    rms(broyden)= 0.21589E-01
  rms(prec ) = 0.23124E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.79406423
  -Hartree energ DENC   =    -22831.36676868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49920780
  PAW double counting   =     63350.39239746   -66194.17488145
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.19764564
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.63577268 eV

  energy without entropy =     -299.63577268  energy(sigma->0) =     -299.63577268


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




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


    POTLOK:  cpu time    0.3146: real time    0.3165
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   19.3021: real time   19.4046
 BZINTS: Fermi energy:  6.984200;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526442
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.7004: real time    0.7035
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time   20.3534: real time   20.4609

 eigenvalue-minimisations  :  5374
 total energy-change (2. order) :-0.6314525E-02  (-0.6588113E-02)
 number of electron     453.0000030 magnetization       0.1021357
 augmentation part      131.9825769 magnetization       0.0684789

 Broyden mixing:
  rms(total) = 0.14102E-01    rms(broyden)= 0.14094E-01
  rms(prec ) = 0.17206E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6607
  0.6607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.79406423
  -Hartree energ DENC   =    -22831.44282748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50184023
  PAW double counting   =     63351.37145622   -66195.17053318
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.11394082
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64208720 eV

  energy without entropy =     -299.64208720  energy(sigma->0) =     -299.64208720


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




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


    POTLOK:  cpu time    0.3188: real time    0.3206
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   22.2217: real time   22.3387
 BZINTS: Fermi energy:  6.984449;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526795
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6905: real time    0.6937
    MIXING:  cpu time    0.0063: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time   23.2676: real time   23.3899

 eigenvalue-minimisations  :  6400
 total energy-change (2. order) :-0.6712184E-03  (-0.2347390E-03)
 number of electron     453.0000030 magnetization       0.1019298
 augmentation part      131.9871137 magnetization       0.0688982

 Broyden mixing:
  rms(total) = 0.21768E-01    rms(broyden)= 0.21759E-01
  rms(prec ) = 0.31076E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4542
  0.6908  0.2176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.79406423
  -Hartree energ DENC   =    -22831.33400909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49858978
  PAW double counting   =     63351.17334994   -66194.95119734
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.24140956
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64275842 eV

  energy without entropy =     -299.64275842  energy(sigma->0) =     -299.64275842


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




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


    POTLOK:  cpu time    0.3217: real time    0.3243
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time   21.5733: real time   21.6918
 BZINTS: Fermi energy:  6.983972;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526234
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7182: real time    0.7217
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time   22.6506: real time   22.7753

 eigenvalue-minimisations  :  6256
 total energy-change (2. order) : 0.7676722E-03  (-0.8359119E-04)
 number of electron     453.0000030 magnetization       0.1017335
 augmentation part      131.9858534 magnetization       0.0683293

 Broyden mixing:
  rms(total) = 0.86035E-02    rms(broyden)= 0.85909E-02
  rms(prec ) = 0.10556E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5057
  0.6729  0.6729  0.1712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.79406423
  -Hartree energ DENC   =    -22831.36005609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49928660
  PAW double counting   =     63351.15048968   -66194.93374387
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.20988491
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64199075 eV

  energy without entropy =     -299.64199075  energy(sigma->0) =     -299.64199075


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




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


    POTLOK:  cpu time    0.3184: real time    0.3203
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time   20.4383: real time   20.5501
 BZINTS: Fermi energy:  6.984384;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527023
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7108: real time    0.7144
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time   21.5048: real time   21.6223

 eigenvalue-minimisations  :  5880
 total energy-change (2. order) :-0.6525781E-03  (-0.3910605E-04)
 number of electron     453.0000030 magnetization       0.1010944
 augmentation part      131.9842184 magnetization       0.0679701

 Broyden mixing:
  rms(total) = 0.11288E-01    rms(broyden)= 0.11282E-01
  rms(prec ) = 0.15363E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6100
  1.0533  1.0533  0.1963  0.1370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.79406423
  -Hartree energ DENC   =    -22831.40969856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50068752
  PAW double counting   =     63351.14975868   -66194.94143548
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.15387331
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64264333 eV

  energy without entropy =     -299.64264333  energy(sigma->0) =     -299.64264333


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




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


    POTLOK:  cpu time    0.2985: real time    0.3001
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time   19.6508: real time   19.7586
 BZINTS: Fermi energy:  6.984406;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526405
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7194: real time    0.7229
    MIXING:  cpu time    0.0081: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time   20.7057: real time   20.8190

 eigenvalue-minimisations  :  5528
 total energy-change (2. order) : 0.5721576E-03  (-0.2420808E-04)
 number of electron     453.0000030 magnetization       0.1007308
 augmentation part      131.9815228 magnetization       0.0677005

 Broyden mixing:
  rms(total) = 0.48346E-02    rms(broyden)= 0.48282E-02
  rms(prec ) = 0.60715E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6562
  1.2268  1.2268  0.5020  0.1927  0.1328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.79406423
  -Hartree energ DENC   =    -22831.47755530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50252006
  PAW double counting   =     63351.09855204   -66194.90243872
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.07506708
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64207117 eV

  energy without entropy =     -299.64207117  energy(sigma->0) =     -299.64207117


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




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


    POTLOK:  cpu time    0.3218: real time    0.3236
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   18.0215: real time   18.1233
 BZINTS: Fermi energy:  6.984152;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526650
       DOS:  cpu time    0.0028: real time    0.0028
    CHARGE:  cpu time    0.7134: real time    0.7170
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   19.0954: real time   19.2029

 eigenvalue-minimisations  :  4976
 total energy-change (2. order) :-0.2861296E-03  (-0.6980477E-05)
 number of electron     453.0000030 magnetization       0.0997203
 augmentation part      131.9853435 magnetization       0.0669006

 Broyden mixing:
  rms(total) = 0.53417E-02    rms(broyden)= 0.53390E-02
  rms(prec ) = 0.73793E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.1592  1.1315  0.8724  0.1968  0.1322  0.1687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.79406423
  -Hartree energ DENC   =    -22831.37175129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49947218
  PAW double counting   =     63350.87603226   -66194.66165583
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.19637246
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64235730 eV

  energy without entropy =     -299.64235730  energy(sigma->0) =     -299.64235730


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




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


    POTLOK:  cpu time    0.3153: real time    0.3170
    SETDIJ:  cpu time    0.0275: real time    0.0276
     EDDAV:  cpu time   16.6371: real time   16.7284
 BZINTS: Fermi energy:  6.983657;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526502
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7125: real time    0.7160
    MIXING:  cpu time    0.0086: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   17.7040: real time   17.8008

 eigenvalue-minimisations  :  4520
 total energy-change (2. order) : 0.1620042E-03  (-0.4139610E-05)
 number of electron     453.0000030 magnetization       0.0993267
 augmentation part      131.9907277 magnetization       0.0667609

 Broyden mixing:
  rms(total) = 0.21686E-02    rms(broyden)= 0.21660E-02
  rms(prec ) = 0.29920E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7397
  2.4075  0.9838  0.9509  0.3421  0.1962  0.1318  0.1656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.79406423
  -Hartree energ DENC   =    -22831.22995415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49548965
  PAW double counting   =     63350.47576530   -66194.23654978
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.35886415
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64219529 eV

  energy without entropy =     -299.64219529  energy(sigma->0) =     -299.64219529


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




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


    POTLOK:  cpu time    0.3192: real time    0.3212
    SETDIJ:  cpu time    0.0275: real time    0.0276
     EDDAV:  cpu time   11.6180: real time   11.6830
 BZINTS: Fermi energy:  6.984200;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526566
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6963: real time    0.6996
    MIXING:  cpu time    0.0090: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time   12.6731: real time   12.7436

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.4897834E-04  (-0.1188288E-05)
 number of electron     453.0000030 magnetization       0.0990795
 augmentation part      131.9847869 magnetization       0.0666987

 Broyden mixing:
  rms(total) = 0.10348E-02    rms(broyden)= 0.10336E-02
  rms(prec ) = 0.14068E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6992
  2.4517  0.9342  0.8720  0.5765  0.2678  0.1958  0.1319  0.1637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.79406423
  -Hartree energ DENC   =    -22831.39343441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50012925
  PAW double counting   =     63350.65042803   -66194.43956324
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.17172173
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64224427 eV

  energy without entropy =     -299.64224427  energy(sigma->0) =     -299.64224427


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time    0.3148: real time    0.3168
    SETDIJ:  cpu time    0.0268: real time    0.0270
     EDDAV:  cpu time   11.3097: real time   11.3724
 BZINTS: Fermi energy:  6.984236;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526542
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6835: real time    0.6867
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time   12.3461: real time   12.4142

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.3978224E-04  (-0.5505605E-06)
 number of electron     453.0000030 magnetization       0.0985402
 augmentation part      131.9839970 magnetization       0.0661807

 Broyden mixing:
  rms(total) = 0.97191E-03    rms(broyden)= 0.97148E-03
  rms(prec ) = 0.12202E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7074
  2.4697  0.9664  0.9664  0.9625  0.3267  0.1318  0.1973  0.1648  0.1807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.79406423
  -Hartree energ DENC   =    -22831.41340737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50062302
  PAW double counting   =     63350.69685591   -66194.48902441
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.14916947
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64220449 eV

  energy without entropy =     -299.64220449  energy(sigma->0) =     -299.64220449


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2785: real time    0.2803
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    9.7567: real time    9.8176
 BZINTS: Fermi energy:  6.984178;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526550
       DOS:  cpu time    0.0031: real time    0.0032
    CHARGE:  cpu time    0.6811: real time    0.6848
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time   10.7535: real time   10.8200

 eigenvalue-minimisations  :  2686
 total energy-change (2. order) :-0.1760815E-04  (-0.1977114E-06)
 number of electron     453.0000030 magnetization       0.0975360
 augmentation part      131.9847287 magnetization       0.0653512

 Broyden mixing:
  rms(total) = 0.51655E-03    rms(broyden)= 0.51632E-03
  rms(prec ) = 0.59343E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8127
  2.5258  1.4723  1.4723  0.9682  0.6847  0.3310  0.1319  0.1964  0.1635  0.1813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.79406423
  -Hartree energ DENC   =    -22831.39293400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49995436
  PAW double counting   =     63350.70783595   -66194.49547654
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.17351970
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64222210 eV

  energy without entropy =     -299.64222210  energy(sigma->0) =     -299.64222210


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2914: real time    0.2932
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    9.7072: real time    9.7647
 BZINTS: Fermi energy:  6.984169;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526552
       DOS:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   10.0278: real time   10.0872

 eigenvalue-minimisations  :  2638
 total energy-change (2. order) :-0.1978115E-05  (-0.6803596E-07)
 number of electron     453.0000030 magnetization       0.0975360
 augmentation part      131.9847287 magnetization       0.0653512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29599.79406423
  -Hartree energ DENC   =    -22831.38886554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49988560
  PAW double counting   =     63350.66832004   -66194.45559464
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.17788737
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64222408 eV

  energy without entropy =     -299.64222408  energy(sigma->0) =     -299.64222408


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




 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 -74.4657       2 -74.3602       3 -74.4657       4 -74.4657       5 -74.3602
       6 -74.3602       7 -74.5244       8 -66.6138       9 -66.5726      10 -66.5937
      11 -66.5539      12 -66.4832      13 -66.5726      14 -66.6138      15 -66.5726
      16 -66.5937      17 -66.6138      18 -66.6138      19 -66.4832      20 -66.6138
      21 -66.6138      22 -66.5937      23 -66.4832      24 -85.5269      25 -85.6114
      26 -85.1235      27 -85.6114      28 -85.5269      29 -85.6114      30 -85.5269
      31 -85.0872      32 -85.4340      33 -85.5692      34 -85.4340      35 -85.5293
      36 -85.5774      37 -85.1584      38 -85.4318      39 -85.5692      40 -85.5774
      41 -85.5293      42 -85.4340      43 -85.1584      44 -85.4318      45 -85.5692
      46 -85.4340      47 -85.5692      48 -85.4340      49 -85.4318      50 -85.5774
      51 -85.4340      52 -85.1584      53 -85.5293      54 -85.5692      55 -85.5692
 
 
 
 E-fermi :   6.9842     XC(G=0): -10.6636     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6815      1.00000
      2     -51.6811      1.00000
      3     -51.6811      1.00000
      4     -51.6799      1.00000
      5     -51.6799      1.00000
      6     -51.6795      1.00000
      7     -51.6364      1.00000
      8     -51.6356      1.00000
      9     -51.6354      1.00000
     10     -51.6354      1.00000
     11     -51.6334      1.00000
     12     -51.6334      1.00000
     13     -51.6332      1.00000
     14     -51.6329      1.00000
     15     -51.6329      1.00000
     16     -51.6294      1.00000
     17     -51.6294      1.00000
     18     -51.6283      1.00000
     19     -51.6239      1.00000
     20     -51.6201      1.00000
     21     -51.6201      1.00000
     22     -51.6111      1.00000
     23     -51.6111      1.00000
     24     -51.6097      1.00000
     25     -51.6032      1.00000
     26     -51.6028      1.00000
     27     -51.6028      1.00000
     28     -51.6018      1.00000
     29     -51.6018      1.00000
     30     -51.6015      1.00000
     31     -51.6005      1.00000
     32     -51.6000      1.00000
     33     -51.6000      1.00000
     34     -51.5974      1.00000
     35     -51.5974      1.00000
     36     -51.5871      1.00000
     37     -51.5711      1.00000
     38     -51.5706      1.00000
     39     -51.5706      1.00000
     40     -51.5530      1.00000
     41     -51.5530      1.00000
     42     -51.5529      1.00000
     43     -51.5368      1.00000
     44     -51.5368      1.00000
     45     -51.5368      1.00000
     46     -51.4348      1.00000
     47     -51.4348      1.00000
     48     -51.4347      1.00000
     49      -8.7825      1.00000
     50      -7.9511      1.00000
     51      -7.9102      1.00000
     52      -7.9102      1.00000
     53      -7.8671      1.00000
     54      -7.8671      1.00000
     55      -7.8481      1.00000
     56      -7.1897      1.00000
     57      -6.9427      1.00000
     58      -6.9427      1.00000
     59      -6.8800      1.00000
     60      -6.8709      1.00000
     61      -6.8709      1.00000
     62      -6.7804      1.00000
     63      -6.7804      1.00000
     64      -6.7363      1.00000
     65      -6.7167      1.00000
     66      -6.7167      1.00000
     67      -6.5273      1.00000
     68      -6.5104      1.00000
     69      -6.5104      1.00000
     70      -6.4548      1.00000
     71      -6.3537      1.00000
     72      -6.3537      1.00000
     73      -6.2005      1.00000
     74      -6.2005      1.00000
     75      -6.1795      1.00000
     76      -6.1267      1.00000
     77      -6.0220      1.00000
     78      -5.8830      1.00000
     79      -5.8830      1.00000
     80      -5.7880      1.00000
     81      -1.5808      1.00000
     82      -0.7720      1.00000
     83      -0.3969      1.00000
     84      -0.2340      1.00000
     85      -0.2340      1.00000
     86       0.0427      1.00000
     87       0.0427      1.00000
     88       0.0707      1.00000
     89       0.1318      1.00000
     90       0.1318      1.00000
     91       0.4124      1.00000
     92       0.4124      1.00000
     93       0.4694      1.00000
     94       0.6001      1.00000
     95       0.6001      1.00000
     96       0.8474      1.00000
     97       0.9569      1.00000
     98       0.9569      1.00000
     99       1.0265      1.00000
    100       1.0265      1.00000
    101       1.0487      1.00000
    102       1.1314      1.00000
    103       1.1583      1.00000
    104       1.1583      1.00000
    105       1.3772      1.00000
    106       1.6720      1.00000
    107       1.6720      1.00000
    108       1.7951      1.00000
    109       1.7951      1.00000
    110       1.8392      1.00000
    111       1.8519      1.00000
    112       1.9248      1.00000
    113       1.9248      1.00000
    114       1.9403      1.00000
    115       1.9403      1.00000
    116       1.9606      1.00000
    117       1.9787      1.00000
    118       1.9861      1.00000
    119       1.9861      1.00000
    120       2.0534      1.00000
    121       2.0534      1.00000
    122       2.0607      1.00000
    123       2.1055      1.00000
    124       2.1185      1.00000
    125       2.1185      1.00000
    126       2.1535      1.00000
    127       2.2130      1.00000
    128       2.2909      1.00000
    129       2.2909      1.00000
    130       2.3472      1.00000
    131       2.3472      1.00000
    132       2.4854      1.00000
    133       2.4854      1.00000
    134       2.5289      1.00000
    135       2.5289      1.00000
    136       2.8338      1.00000
    137       2.8759      1.00000
    138       2.8859      1.00000
    139       2.8859      1.00000
    140       2.9089      1.00000
    141       2.9631      1.00000
    142       2.9631      1.00000
    143       2.9763      1.00000
    144       3.0136      1.00000
    145       3.0136      1.00000
    146       3.0346      1.00000
    147       3.0793      1.00000
    148       3.0793      1.00000
    149       3.0843      1.00000
    150       3.0843      1.00000
    151       3.2247      1.00000
    152       3.2482      1.00000
    153       3.2482      1.00000
    154       3.2642      1.00000
    155       3.4238      1.00000
    156       3.4238      1.00000
    157       3.5490      1.00000
    158       3.6203      1.00000
    159       3.8417      1.00000
    160       3.9627      1.00000
    161       3.9627      1.00000
    162       4.0821      1.00000
    163       4.0821      1.00000
    164       4.1629      1.00000
    165       4.2021      1.00000
    166       4.2021      1.00000
    167       4.2244      1.00000
    168       4.4601      1.00000
    169       4.5049      1.00000
    170       4.5049      1.00000
    171       4.6918      1.00000
    172       4.7042      1.00000
    173       4.7042      1.00000
    174       4.8052      1.00000
    175       4.8052      1.00000
    176       4.8832      1.00000
    177       5.1118      1.00000
    178       5.1118      1.00000
    179       5.1568      1.00000
    180       5.1568      1.00000
    181       5.1959      1.00000
    182       5.2928      1.00000
    183       5.2928      1.00000
    184       5.2995      1.00000
    185       5.3468      1.00000
    186       5.5511      1.00000
    187       5.5861      1.00000
    188       5.5861      1.00000
    189       5.6113      1.00000
    190       5.6213      1.00000
    191       5.6213      1.00000
    192       5.6267      1.00000
    193       5.6334      1.00000
    194       5.6347      1.00000
    195       5.6347      1.00000
    196       5.6552      1.00000
    197       5.6552      1.00000
    198       5.6665      1.00000
    199       5.6665      1.00000
    200       5.6668      1.00000
    201       5.6999      1.00000
    202       5.7067      1.00000
    203       5.7067      1.00000
    204       5.7481      1.00000
    205       5.7481      1.00000
    206       5.7714      1.00000
    207       5.7802      1.00000
    208       5.8165      1.00000
    209       5.8165      1.00000
    210       5.8852      1.00000
    211       5.8852      1.00000
    212       5.9702      1.00000
    213       5.9925      1.00000
    214       5.9925      1.00000
    215       6.0733      1.00000
    216       6.0977      1.00000
    217       6.0977      1.00000
    218       6.1011      1.00000
    219       6.2485      1.00000
    220       6.2485      1.00000
    221       6.2752      1.00000
    222       6.3525      1.00000
    223       6.3548      1.00000
    224       6.3548      1.00000
    225       6.4341      1.13910
    226       6.5410      1.20436
    227       6.5930      1.20437
    228       6.5930      1.22170
    229       6.6284      0.93014
    230       6.6284      0.80529
    231       6.7369      0.51291
    232       6.7813      0.30832
    233       6.7813      0.25897
    234       6.9678      0.00176
    235       6.9775      0.00023
    236       6.9775      0.00019
    237       7.9746      0.00000
    238       7.9746      0.00000
    239       7.9808      0.00000
    240       7.9985      0.00000
    241       7.9985      0.00000
    242       8.0690      0.00000
    243       8.0690      0.00000
    244       8.0715      0.00000
    245       8.1003      0.00000
    246       8.1403      0.00000
    247       8.1749      0.00000
    248       8.1749      0.00000
    249       8.2221      0.00000
    250       8.2281      0.00000
    251       8.2281      0.00000
    252       8.3804      0.00000
    253       8.3804      0.00000
    254       8.4544      0.00000
    255       8.4544      0.00000
    256       8.4732      0.00000
    257       8.6014      0.00000
    258       9.0420      0.00000
    259       9.2860      0.00000
    260       9.2860      0.00000
    261       9.8106      0.00000
    262      10.7966      0.00000
    263      10.8103      0.00000
    264      10.8103      0.00000
    265      11.0239      0.00000
    266      11.0645      0.00000
    267      11.0645      0.00000
    268      11.2127      0.00000
    269      11.2127      0.00000
    270      11.3942      0.00000
    271      11.5125      0.00000
    272      11.5125      0.00000
    273      11.6696      0.00000
    274      11.6696      0.00000
    275      11.8049      0.00000
    276      11.8224      0.00000
    277      12.0075      0.00000
    278      12.1554      0.00000
    279      12.1554      0.00000
    280      12.3084      0.00000
    281      12.3084      0.00000
    282      12.3893      0.00000
    283      12.5461      0.00000
    284      12.5951      0.00000
    285      12.5951      0.00000
    286      12.6912      0.00000
    287      12.7695      0.00000
    288      12.7695      0.00000
    289      12.9175      0.00000
    290      12.9712      0.00000
    291      12.9712      0.00000
    292      12.9890      0.00000
    293      12.9890      0.00000
    294      13.0402      0.00000
    295      13.0920      0.00000
    296      13.0946      0.00000
    297      13.0946      0.00000
    298      13.1789      0.00000
    299      13.1789      0.00000
    300      13.3219      0.00000
    301      13.3219      0.00000
    302      13.3559      0.00000
    303      13.6269      0.00000
    304      13.6269      0.00000
    305      13.6751      0.00000
    306      13.7511      0.00000
    307      13.8661      0.00000
    308      13.8661      0.00000
    309      14.2532      0.00000
    310      14.2532      0.00000
    311      14.4911      0.00000
    312      14.4911      0.00000
    313      14.7194      0.00000
    314      14.7194      0.00000
    315      14.8273      0.00000
    316      14.8422      0.00000
    317      14.8918      0.00000
    318      14.9480      0.00000
    319      14.9480      0.00000
    320      15.0130      0.00000
    321      15.0509      0.00000
    322      15.1628      0.00000
    323      15.1628      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6815      1.00000
      2     -51.6811      1.00000
      3     -51.6811      1.00000
      4     -51.6799      1.00000
      5     -51.6799      1.00000
      6     -51.6795      1.00000
      7     -51.6364      1.00000
      8     -51.6355      1.00000
      9     -51.6353      1.00000
     10     -51.6353      1.00000
     11     -51.6334      1.00000
     12     -51.6334      1.00000
     13     -51.6332      1.00000
     14     -51.6329      1.00000
     15     -51.6329      1.00000
     16     -51.6294      1.00000
     17     -51.6294      1.00000
     18     -51.6283      1.00000
     19     -51.6239      1.00000
     20     -51.6202      1.00000
     21     -51.6201      1.00000
     22     -51.6111      1.00000
     23     -51.6111      1.00000
     24     -51.6097      1.00000
     25     -51.6032      1.00000
     26     -51.6028      1.00000
     27     -51.6028      1.00000
     28     -51.6019      1.00000
     29     -51.6018      1.00000
     30     -51.6015      1.00000
     31     -51.6005      1.00000
     32     -51.6000      1.00000
     33     -51.6000      1.00000
     34     -51.5974      1.00000
     35     -51.5974      1.00000
     36     -51.5871      1.00000
     37     -51.5711      1.00000
     38     -51.5706      1.00000
     39     -51.5706      1.00000
     40     -51.5530      1.00000
     41     -51.5530      1.00000
     42     -51.5530      1.00000
     43     -51.5368      1.00000
     44     -51.5368      1.00000
     45     -51.5368      1.00000
     46     -51.4348      1.00000
     47     -51.4347      1.00000
     48     -51.4347      1.00000
     49      -8.5605      1.00000
     50      -8.5066      1.00000
     51      -7.8832      1.00000
     52      -7.8766      1.00000
     53      -7.8620      1.00000
     54      -7.8330      1.00000
     55      -7.3522      1.00000
     56      -7.3030      1.00000
     57      -7.1614      1.00000
     58      -7.0950      1.00000
     59      -7.0907      1.00000
     60      -6.9323      1.00000
     61      -6.7388      1.00000
     62      -6.7241      1.00000
     63      -6.6863      1.00000
     64      -6.6389      1.00000
     65      -6.6223      1.00000
     66      -6.5994      1.00000
     67      -6.5682      1.00000
     68      -6.4728      1.00000
     69      -6.4369      1.00000
     70      -6.3747      1.00000
     71      -6.3453      1.00000
     72      -6.3354      1.00000
     73      -6.3048      1.00000
     74      -6.2925      1.00000
     75      -6.2686      1.00000
     76      -6.0472      1.00000
     77      -5.9677      1.00000
     78      -5.9392      1.00000
     79      -5.9029      1.00000
     80      -5.8378      1.00000
     81      -1.0572      1.00000
     82      -0.9874      1.00000
     83      -0.5584      1.00000
     84      -0.3780      1.00000
     85      -0.0731      1.00000
     86       0.0253      1.00000
     87       0.0798      1.00000
     88       0.1720      1.00000
     89       0.2088      1.00000
     90       0.2203      1.00000
     91       0.2621      1.00000
     92       0.2742      1.00000
     93       0.3361      1.00000
     94       0.3439      1.00000
     95       0.4961      1.00000
     96       0.6098      1.00000
     97       0.6760      1.00000
     98       0.9667      1.00000
     99       1.0922      1.00000
    100       1.1491      1.00000
    101       1.1674      1.00000
    102       1.1824      1.00000
    103       1.3034      1.00000
    104       1.3658      1.00000
    105       1.3910      1.00000
    106       1.4448      1.00000
    107       1.4712      1.00000
    108       1.4983      1.00000
    109       1.5426      1.00000
    110       1.5602      1.00000
    111       1.7414      1.00000
    112       1.7968      1.00000
    113       1.7998      1.00000
    114       1.8154      1.00000
    115       1.8266      1.00000
    116       1.8630      1.00000
    117       1.8773      1.00000
    118       1.8964      1.00000
    119       1.9082      1.00000
    120       2.1023      1.00000
    121       2.2809      1.00000
    122       2.2999      1.00000
    123       2.3253      1.00000
    124       2.3451      1.00000
    125       2.3560      1.00000
    126       2.4562      1.00000
    127       2.4744      1.00000
    128       2.5150      1.00000
    129       2.5352      1.00000
    130       2.5827      1.00000
    131       2.5880      1.00000
    132       2.5996      1.00000
    133       2.6074      1.00000
    134       2.6480      1.00000
    135       2.6514      1.00000
    136       2.6612      1.00000
    137       2.7263      1.00000
    138       2.7722      1.00000
    139       2.8226      1.00000
    140       2.8609      1.00000
    141       2.9164      1.00000
    142       2.9542      1.00000
    143       2.9852      1.00000
    144       3.0322      1.00000
    145       3.0390      1.00000
    146       3.0945      1.00000
    147       3.1175      1.00000
    148       3.1289      1.00000
    149       3.2005      1.00000
    150       3.2287      1.00000
    151       3.2496      1.00000
    152       3.3370      1.00000
    153       3.3777      1.00000
    154       3.4048      1.00000
    155       3.4681      1.00000
    156       3.4820      1.00000
    157       3.5418      1.00000
    158       3.6938      1.00000
    159       3.8619      1.00000
    160       3.9031      1.00000
    161       3.9967      1.00000
    162       4.0099      1.00000
    163       4.0228      1.00000
    164       4.0766      1.00000
    165       4.1141      1.00000
    166       4.1341      1.00000
    167       4.1545      1.00000
    168       4.1673      1.00000
    169       4.2788      1.00000
    170       4.2891      1.00000
    171       4.3319      1.00000
    172       4.3621      1.00000
    173       4.7661      1.00000
    174       4.7882      1.00000
    175       4.8908      1.00000
    176       4.9284      1.00000
    177       5.0979      1.00000
    178       5.1515      1.00000
    179       5.2852      1.00000
    180       5.3082      1.00000
    181       5.3279      1.00000
    182       5.3661      1.00000
    183       5.3686      1.00000
    184       5.3905      1.00000
    185       5.4286      1.00000
    186       5.4490      1.00000
    187       5.4937      1.00000
    188       5.5058      1.00000
    189       5.5282      1.00000
    190       5.5309      1.00000
    191       5.5620      1.00000
    192       5.5813      1.00000
    193       5.5970      1.00000
    194       5.6120      1.00000
    195       5.6190      1.00000
    196       5.6340      1.00000
    197       5.6364      1.00000
    198       5.6458      1.00000
    199       5.6603      1.00000
    200       5.6769      1.00000
    201       5.6774      1.00000
    202       5.6876      1.00000
    203       5.6901      1.00000
    204       5.7093      1.00000
    205       5.7415      1.00000
    206       5.7622      1.00000
    207       5.7681      1.00000
    208       5.7727      1.00000
    209       5.7916      1.00000
    210       5.8135      1.00000
    211       5.8426      1.00000
    212       5.9162      1.00000
    213       5.9420      1.00000
    214       5.9793      1.00000
    215       6.0014      1.00000
    216       6.0527      1.00000
    217       6.1303      1.00000
    218       6.1634      1.00000
    219       6.1777      1.00000
    220       6.1827      1.00000
    221       6.2232      1.00000
    222       6.3061      1.00000
    223       6.3182      1.00000
    224       6.3617      1.00000
    225       6.6599      1.11571
    226       6.7770      0.94280
    227       6.8140      0.86580
    228       6.9432      0.39277
    229       7.1012      0.07655
    230       7.1505      0.04562
    231       7.1824      0.01286
    232       7.2358      0.00086
    233       7.2830     -0.00264
    234       7.3100     -0.00011
    235       7.3665     -0.00003
    236       7.4110     -0.00002
    237       7.4683      0.00000
    238       7.4967      0.00000
    239       7.5332      0.00000
    240       7.5700      0.00000
    241       7.6364      0.00000
    242       7.6458      0.00000
    243       7.6615      0.00000
    244       7.7092      0.00000
    245       7.9297      0.00000
    246       7.9301      0.00000
    247       7.9364      0.00000
    248       8.0242      0.00000
    249       8.0611      0.00000
    250       8.1411      0.00000
    251       8.1543      0.00000
    252       8.1707      0.00000
    253       8.2358      0.00000
    254       8.2761      0.00000
    255       8.3249      0.00000
    256       8.3845      0.00000
    257       9.3661      0.00000
    258       9.5870      0.00000
    259      10.0321      0.00000
    260      10.0690      0.00000
    261      10.1480      0.00000
    262      10.3421      0.00000
    263      10.4106      0.00000
    264      10.4852      0.00000
    265      10.5534      0.00000
    266      10.7177      0.00000
    267      11.0513      0.00000
    268      11.1760      0.00000
    269      11.2624      0.00000
    270      11.3710      0.00000
    271      11.5063      0.00000
    272      11.6163      0.00000
    273      11.6506      0.00000
    274      11.6570      0.00000
    275      11.8051      0.00000
    276      11.8944      0.00000
    277      11.8992      0.00000
    278      12.1287      0.00000
    279      12.1304      0.00000
    280      12.2109      0.00000
    281      12.4408      0.00000
    282      12.5043      0.00000
    283      12.6627      0.00000
    284      12.7633      0.00000
    285      12.7963      0.00000
    286      12.8086      0.00000
    287      12.8258      0.00000
    288      12.8734      0.00000
    289      12.8891      0.00000
    290      12.9130      0.00000
    291      12.9290      0.00000
    292      13.0438      0.00000
    293      13.0866      0.00000
    294      13.0932      0.00000
    295      13.1366      0.00000
    296      13.2749      0.00000
    297      13.2901      0.00000
    298      13.3325      0.00000
    299      13.3412      0.00000
    300      13.4055      0.00000
    301      13.4736      0.00000
    302      13.5453      0.00000
    303      13.5817      0.00000
    304      13.6538      0.00000
    305      13.6581      0.00000
    306      13.8479      0.00000
    307      13.8582      0.00000
    308      13.9222      0.00000
    309      13.9540      0.00000
    310      13.9664      0.00000
    311      14.0205      0.00000
    312      14.1661      0.00000
    313      14.1851      0.00000
    314      14.2356      0.00000
    315      14.3018      0.00000
    316      14.3274      0.00000
    317      14.3834      0.00000
    318      14.4032      0.00000
    319      14.6123      0.00000
    320      14.6568      0.00000
    321      14.7061      0.00000
    322      14.7780      0.00000
    323      14.8827      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6815      1.00000
      2     -51.6811      1.00000
      3     -51.6811      1.00000
      4     -51.6799      1.00000
      5     -51.6799      1.00000
      6     -51.6795      1.00000
      7     -51.6364      1.00000
      8     -51.6355      1.00000
      9     -51.6354      1.00000
     10     -51.6353      1.00000
     11     -51.6334      1.00000
     12     -51.6334      1.00000
     13     -51.6332      1.00000
     14     -51.6329      1.00000
     15     -51.6329      1.00000
     16     -51.6294      1.00000
     17     -51.6294      1.00000
     18     -51.6283      1.00000
     19     -51.6239      1.00000
     20     -51.6202      1.00000
     21     -51.6201      1.00000
     22     -51.6111      1.00000
     23     -51.6111      1.00000
     24     -51.6097      1.00000
     25     -51.6032      1.00000
     26     -51.6028      1.00000
     27     -51.6028      1.00000
     28     -51.6019      1.00000
     29     -51.6018      1.00000
     30     -51.6015      1.00000
     31     -51.6005      1.00000
     32     -51.6000      1.00000
     33     -51.6000      1.00000
     34     -51.5974      1.00000
     35     -51.5974      1.00000
     36     -51.5871      1.00000
     37     -51.5711      1.00000
     38     -51.5706      1.00000
     39     -51.5706      1.00000
     40     -51.5530      1.00000
     41     -51.5530      1.00000
     42     -51.5530      1.00000
     43     -51.5368      1.00000
     44     -51.5368      1.00000
     45     -51.5368      1.00000
     46     -51.4348      1.00000
     47     -51.4347      1.00000
     48     -51.4347      1.00000
     49      -8.3773      1.00000
     50      -8.3151      1.00000
     51      -8.3097      1.00000
     52      -8.2775      1.00000
     53      -7.5735      1.00000
     54      -7.5371      1.00000
     55      -7.5052      1.00000
     56      -7.4710      1.00000
     57      -7.1096      1.00000
     58      -7.0973      1.00000
     59      -7.0534      1.00000
     60      -6.9191      1.00000
     61      -6.6439      1.00000
     62      -6.6414      1.00000
     63      -6.6206      1.00000
     64      -6.6089      1.00000
     65      -6.5723      1.00000
     66      -6.5619      1.00000
     67      -6.5243      1.00000
     68      -6.5089      1.00000
     69      -6.4777      1.00000
     70      -6.4142      1.00000
     71      -6.4119      1.00000
     72      -6.3731      1.00000
     73      -6.3605      1.00000
     74      -6.2870      1.00000
     75      -6.2636      1.00000
     76      -6.0225      1.00000
     77      -5.9924      1.00000
     78      -5.9657      1.00000
     79      -5.8830      1.00000
     80      -5.8751      1.00000
     81      -0.8204      1.00000
     82      -0.7225      1.00000
     83      -0.6866      1.00000
     84      -0.5117      1.00000
     85      -0.3309      1.00000
     86      -0.2902      1.00000
     87      -0.2318      1.00000
     88       0.2043      1.00000
     89       0.3045      1.00000
     90       0.3348      1.00000
     91       0.3722      1.00000
     92       0.4979      1.00000
     93       0.6220      1.00000
     94       0.6701      1.00000
     95       0.6871      1.00000
     96       0.7171      1.00000
     97       0.8144      1.00000
     98       0.8971      1.00000
     99       0.9281      1.00000
    100       0.9527      1.00000
    101       1.1084      1.00000
    102       1.1225      1.00000
    103       1.1445      1.00000
    104       1.1775      1.00000
    105       1.2030      1.00000
    106       1.2458      1.00000
    107       1.2477      1.00000
    108       1.2507      1.00000
    109       1.3216      1.00000
    110       1.3865      1.00000
    111       1.4877      1.00000
    112       1.5922      1.00000
    113       1.8569      1.00000
    114       1.9281      1.00000
    115       1.9666      1.00000
    116       1.9860      1.00000
    117       2.0139      1.00000
    118       2.0268      1.00000
    119       2.1154      1.00000
    120       2.1594      1.00000
    121       2.2865      1.00000
    122       2.2962      1.00000
    123       2.3425      1.00000
    124       2.4580      1.00000
    125       2.4878      1.00000
    126       2.5236      1.00000
    127       2.5574      1.00000
    128       2.5923      1.00000
    129       2.6435      1.00000
    130       2.6601      1.00000
    131       2.6776      1.00000
    132       2.7027      1.00000
    133       2.7098      1.00000
    134       2.7119      1.00000
    135       2.7227      1.00000
    136       2.7304      1.00000
    137       2.7666      1.00000
    138       2.7817      1.00000
    139       2.8041      1.00000
    140       2.8075      1.00000
    141       2.8391      1.00000
    142       2.8661      1.00000
    143       2.8909      1.00000
    144       2.9107      1.00000
    145       2.9326      1.00000
    146       3.0300      1.00000
    147       3.0440      1.00000
    148       3.0748      1.00000
    149       3.0783      1.00000
    150       3.1605      1.00000
    151       3.2087      1.00000
    152       3.2801      1.00000
    153       3.3460      1.00000
    154       3.3762      1.00000
    155       3.4306      1.00000
    156       3.6185      1.00000
    157       3.7384      1.00000
    158       3.8395      1.00000
    159       3.8710      1.00000
    160       3.9348      1.00000
    161       3.9616      1.00000
    162       3.9981      1.00000
    163       4.0854      1.00000
    164       4.1151      1.00000
    165       4.1340      1.00000
    166       4.1478      1.00000
    167       4.1936      1.00000
    168       4.2047      1.00000
    169       4.2765      1.00000
    170       4.3342      1.00000
    171       4.3951      1.00000
    172       4.4034      1.00000
    173       4.8468      1.00000
    174       4.8928      1.00000
    175       4.9252      1.00000
    176       4.9421      1.00000
    177       5.1915      1.00000
    178       5.2149      1.00000
    179       5.2307      1.00000
    180       5.2454      1.00000
    181       5.2714      1.00000
    182       5.3212      1.00000
    183       5.3997      1.00000
    184       5.4118      1.00000
    185       5.4133      1.00000
    186       5.4431      1.00000
    187       5.4640      1.00000
    188       5.4730      1.00000
    189       5.5485      1.00000
    190       5.5514      1.00000
    191       5.5792      1.00000
    192       5.5946      1.00000
    193       5.5999      1.00000
    194       5.6163      1.00000
    195       5.6374      1.00000
    196       5.6381      1.00000
    197       5.6429      1.00000
    198       5.6516      1.00000
    199       5.6614      1.00000
    200       5.6659      1.00000
    201       5.6704      1.00000
    202       5.6743      1.00000
    203       5.6909      1.00000
    204       5.7086      1.00000
    205       5.7134      1.00000
    206       5.7217      1.00000
    207       5.7257      1.00000
    208       5.7342      1.00000
    209       5.8132      1.00000
    210       5.8376      1.00000
    211       5.8913      1.00000
    212       5.9132      1.00000
    213       5.9220      1.00000
    214       5.9392      1.00000
    215       5.9458      1.00000
    216       5.9678      1.00000
    217       5.9728      1.00000
    218       5.9888      1.00000
    219       6.0262      1.00000
    220       6.0454      1.00000
    221       6.2092      1.00000
    222       6.2267      1.00000
    223       6.2857      1.00000
    224       6.3557      1.00000
    225       7.0706      0.53371
    226       7.1739      0.16077
    227       7.1868      0.08793
    228       7.2695     -0.05964
    229       7.2747     -0.02059
    230       7.2906     -0.01443
    231       7.2995     -0.01751
    232       7.3626     -0.01571
    233       7.4056     -0.01414
    234       7.4388     -0.00027
    235       7.4391     -0.00003
    236       7.4838     -0.00003
    237       7.5455      0.00000
    238       7.5975      0.00000
    239       7.6145      0.00000
    240       7.6236      0.00000
    241       7.6551      0.00000
    242       7.6650      0.00000
    243       7.6981      0.00000
    244       7.7039      0.00000
    245       7.7141      0.00000
    246       7.7514      0.00000
    247       7.7538      0.00000
    248       7.7984      0.00000
    249       7.8312      0.00000
    250       7.8577      0.00000
    251       7.8773      0.00000
    252       7.9615      0.00000
    253       8.0742      0.00000
    254       8.1612      0.00000
    255       8.2037      0.00000
    256       8.2608      0.00000
    257       9.5155      0.00000
    258       9.9912      0.00000
    259      10.0708      0.00000
    260      10.0936      0.00000
    261      10.3598      0.00000
    262      10.3728      0.00000
    263      10.4693      0.00000
    264      10.5393      0.00000
    265      10.5862      0.00000
    266      10.7071      0.00000
    267      10.7388      0.00000
    268      10.8632      0.00000
    269      10.9690      0.00000
    270      10.9811      0.00000
    271      11.0849      0.00000
    272      11.1335      0.00000
    273      11.3062      0.00000
    274      11.4608      0.00000
    275      11.6075      0.00000
    276      11.7916      0.00000
    277      11.9441      0.00000
    278      11.9959      0.00000
    279      12.0875      0.00000
    280      12.1699      0.00000
    281      12.2961      0.00000
    282      12.3884      0.00000
    283      12.5221      0.00000
    284      12.6085      0.00000
    285      12.7192      0.00000
    286      12.7781      0.00000
    287      12.8158      0.00000
    288      12.8573      0.00000
    289      12.8640      0.00000
    290      12.9985      0.00000
    291      13.0047      0.00000
    292      13.0982      0.00000
    293      13.1597      0.00000
    294      13.1829      0.00000
    295      13.2578      0.00000
    296      13.3206      0.00000
    297      13.3350      0.00000
    298      13.3841      0.00000
    299      13.3861      0.00000
    300      13.4333      0.00000
    301      13.4473      0.00000
    302      13.5508      0.00000
    303      13.5835      0.00000
    304      13.6198      0.00000
    305      13.6586      0.00000
    306      13.7120      0.00000
    307      13.7469      0.00000
    308      13.7981      0.00000
    309      13.8437      0.00000
    310      13.8583      0.00000
    311      14.0011      0.00000
    312      14.0359      0.00000
    313      14.2974      0.00000
    314      14.3179      0.00000
    315      14.3796      0.00000
    316      14.5702      0.00000
    317      14.5949      0.00000
    318      14.6156      0.00000
    319      14.7393      0.00000
    320      14.8944      0.00000
    321      14.9674      0.00000
    322      15.0429      0.00000
    323      15.0863      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6815      1.00000
      2     -51.6811      1.00000
      3     -51.6811      1.00000
      4     -51.6798      1.00000
      5     -51.6798      1.00000
      6     -51.6795      1.00000
      7     -51.6364      1.00000
      8     -51.6356      1.00000
      9     -51.6354      1.00000
     10     -51.6354      1.00000
     11     -51.6334      1.00000
     12     -51.6334      1.00000
     13     -51.6332      1.00000
     14     -51.6329      1.00000
     15     -51.6329      1.00000
     16     -51.6294      1.00000
     17     -51.6294      1.00000
     18     -51.6283      1.00000
     19     -51.6239      1.00000
     20     -51.6201      1.00000
     21     -51.6201      1.00000
     22     -51.6111      1.00000
     23     -51.6111      1.00000
     24     -51.6097      1.00000
     25     -51.6032      1.00000
     26     -51.6028      1.00000
     27     -51.6028      1.00000
     28     -51.6018      1.00000
     29     -51.6018      1.00000
     30     -51.6015      1.00000
     31     -51.6005      1.00000
     32     -51.6000      1.00000
     33     -51.6000      1.00000
     34     -51.5974      1.00000
     35     -51.5974      1.00000
     36     -51.5871      1.00000
     37     -51.5711      1.00000
     38     -51.5706      1.00000
     39     -51.5706      1.00000
     40     -51.5530      1.00000
     41     -51.5530      1.00000
     42     -51.5530      1.00000
     43     -51.5368      1.00000
     44     -51.5368      1.00000
     45     -51.5368      1.00000
     46     -51.4348      1.00000
     47     -51.4347      1.00000
     48     -51.4347      1.00000
     49      -8.2856      1.00000
     50      -8.2751      1.00000
     51      -8.2390      1.00000
     52      -8.2390      1.00000
     53      -7.7863      1.00000
     54      -7.7863      1.00000
     55      -7.7637      1.00000
     56      -7.5757      1.00000
     57      -6.8400      1.00000
     58      -6.8400      1.00000
     59      -6.8057      1.00000
     60      -6.7603      1.00000
     61      -6.6141      1.00000
     62      -6.6141      1.00000
     63      -6.5811      1.00000
     64      -6.5811      1.00000
     65      -6.5570      1.00000
     66      -6.5570      1.00000
     67      -6.5511      1.00000
     68      -6.4975      1.00000
     69      -6.4855      1.00000
     70      -6.4855      1.00000
     71      -6.4310      1.00000
     72      -6.4310      1.00000
     73      -6.3799      1.00000
     74      -6.3799      1.00000
     75      -6.3623      1.00000
     76      -6.0679      1.00000
     77      -5.9817      1.00000
     78      -5.9817      1.00000
     79      -5.9183      1.00000
     80      -5.9018      1.00000
     81      -0.7769      1.00000
     82      -0.6294      1.00000
     83      -0.6294      1.00000
     84      -0.4977      1.00000
     85      -0.3948      1.00000
     86      -0.3948      1.00000
     87      -0.1935      1.00000
     88       0.3279      1.00000
     89       0.3486      1.00000
     90       0.3486      1.00000
     91       0.4741      1.00000
     92       0.4810      1.00000
     93       0.4810      1.00000
     94       0.5247      1.00000
     95       0.5521      1.00000
     96       0.5521      1.00000
     97       0.8545      1.00000
     98       0.9416      1.00000
     99       0.9416      1.00000
    100       1.0029      1.00000
    101       1.0276      1.00000
    102       1.0276      1.00000
    103       1.0903      1.00000
    104       1.0903      1.00000
    105       1.1344      1.00000
    106       1.1344      1.00000
    107       1.3745      1.00000
    108       1.4579      1.00000
    109       1.6808      1.00000
    110       1.6808      1.00000
    111       1.8190      1.00000
    112       1.8395      1.00000
    113       1.8579      1.00000
    114       1.8579      1.00000
    115       1.9099      1.00000
    116       1.9348      1.00000
    117       1.9348      1.00000
    118       1.9988      1.00000
    119       1.9995      1.00000
    120       1.9995      1.00000
    121       2.3297      1.00000
    122       2.3543      1.00000
    123       2.3543      1.00000
    124       2.4083      1.00000
    125       2.4083      1.00000
    126       2.4378      1.00000
    127       2.5238      1.00000
    128       2.5238      1.00000
    129       2.5243      1.00000
    130       2.5387      1.00000
    131       2.5502      1.00000
    132       2.5502      1.00000
    133       2.6019      1.00000
    134       2.6019      1.00000
    135       2.6195      1.00000
    136       2.6195      1.00000
    137       2.6236      1.00000
    138       2.7625      1.00000
    139       2.7625      1.00000
    140       2.7818      1.00000
    141       2.7916      1.00000
    142       2.8492      1.00000
    143       2.8911      1.00000
    144       2.8911      1.00000
    145       2.9207      1.00000
    146       2.9207      1.00000
    147       3.0512      1.00000
    148       3.0512      1.00000
    149       3.0693      1.00000
    150       3.0778      1.00000
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    152       3.1326      1.00000
    153       3.3918      1.00000
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    155       3.4451      1.00000
    156       3.6413      1.00000
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    159       3.7564      1.00000
    160       3.8202      1.00000
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    162       4.0537      1.00000
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    164       4.2722      1.00000
    165       4.4598      1.00000
    166       4.5445      1.00000
    167       4.5770      1.00000
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    169       4.8483      1.00000
    170       4.8667      1.00000
    171       4.8667      1.00000
    172       4.9469      1.00000
    173       4.9597      1.00000
    174       4.9597      1.00000
    175       4.9887      1.00000
    176       4.9887      1.00000
    177       5.1515      1.00000
    178       5.1627      1.00000
    179       5.1627      1.00000
    180       5.2077      1.00000
    181       5.2077      1.00000
    182       5.2186      1.00000
    183       5.2277      1.00000
    184       5.2277      1.00000
    185       5.3316      1.00000
    186       5.3316      1.00000
    187       5.3720      1.00000
    188       5.4501      1.00000
    189       5.5133      1.00000
    190       5.5182      1.00000
    191       5.5182      1.00000
    192       5.5312      1.00000
    193       5.5771      1.00000
    194       5.5771      1.00000
    195       5.6222      1.00000
    196       5.6222      1.00000
    197       5.6239      1.00000
    198       5.6292      1.00000
    199       5.6292      1.00000
    200       5.6335      1.00000
    201       5.6579      1.00000
    202       5.6579      1.00000
    203       5.6707      1.00000
    204       5.6801      1.00000
    205       5.7586      1.00000
    206       5.7586      1.00000
    207       5.7848      1.00000
    208       5.7848      1.00000
    209       5.7905      1.00000
    210       5.8607      1.00000
    211       5.9016      1.00000
    212       5.9157      1.00000
    213       5.9157      1.00000
    214       5.9463      1.00000
    215       5.9463      1.00000
    216       5.9706      1.00000
    217       5.9852      1.00000
    218       5.9852      1.00000
    219       5.9947      1.00000
    220       5.9947      1.00000
    221       6.0417      1.00000
    222       6.0417      1.00000
    223       6.0543      1.00000
    224       6.1038      1.00000
    225       7.1211      0.32566
    226       7.1211      0.19947
    227       7.1348      0.13423
    228       7.2669     -0.02977
    229       7.2669     -0.01319
    230       7.3159     -0.02113
    231       7.3396     -0.02804
    232       7.4010     -0.02270
    233       7.4010     -0.01628
    234       7.4712     -0.00035
    235       7.4712     -0.00005
    236       7.5100     -0.00004
    237       7.5100      0.00000
    238       7.5556      0.00000
    239       7.6069      0.00000
    240       7.6069      0.00000
    241       7.6371      0.00000
    242       7.7258      0.00000
    243       7.7258      0.00000
    244       7.7634      0.00000
    245       7.8642      0.00000
    246       7.8768      0.00000
    247       7.8768      0.00000
    248       7.9881      0.00000
    249       8.1332      0.00000
    250       8.1332      0.00000
    251       8.1357      0.00000
    252       8.2150      0.00000
    253       8.2150      0.00000
    254       8.2947      0.00000
    255       8.3365      0.00000
    256       8.3365      0.00000
    257       8.9313      0.00000
    258       9.6302      0.00000
    259       9.6302      0.00000
    260       9.8200      0.00000
    261       9.9132      0.00000
    262      10.2483      0.00000
    263      10.2483      0.00000
    264      10.2903      0.00000
    265      10.2924      0.00000
    266      10.3231      0.00000
    267      10.3231      0.00000
    268      10.7968      0.00000
    269      10.7968      0.00000
    270      10.9608      0.00000
    271      10.9608      0.00000
    272      11.1061      0.00000
    273      11.3343      0.00000
    274      11.3343      0.00000
    275      11.5719      0.00000
    276      11.7099      0.00000
    277      11.7099      0.00000
    278      11.7870      0.00000
    279      11.8208      0.00000
    280      12.0112      0.00000
    281      12.0557      0.00000
    282      12.0557      0.00000
    283      12.0933      0.00000
    284      12.0933      0.00000
    285      12.2129      0.00000
    286      12.4302      0.00000
    287      12.5528      0.00000
    288      12.5528      0.00000
    289      12.6982      0.00000
    290      12.8307      0.00000
    291      12.8307      0.00000
    292      13.2915      0.00000
    293      13.2915      0.00000
    294      13.4348      0.00000
    295      13.5112      0.00000
    296      13.5228      0.00000
    297      13.5228      0.00000
    298      13.5462      0.00000
    299      13.6644      0.00000
    300      13.6644      0.00000
    301      13.6715      0.00000
    302      13.7967      0.00000
    303      13.7967      0.00000
    304      13.8492      0.00000
    305      13.8492      0.00000
    306      14.1085      0.00000
    307      14.3660      0.00000
    308      14.3660      0.00000
    309      14.5317      0.00000
    310      14.5662      0.00000
    311      14.5662      0.00000
    312      14.6471      0.00000
    313      14.7006      0.00000
    314      14.7006      0.00000
    315      14.8123      0.00000
    316      14.8341      0.00000
    317      14.8341      0.00000
    318      14.8745      0.00000
    319      15.0460      0.00000
    320      15.0460      0.00000
    321      15.0631      0.00000
    322      15.1081      0.00000
    323      15.2260      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6850      1.00000
      2     -51.6846      1.00000
      3     -51.6846      1.00000
      4     -51.6833      1.00000
      5     -51.6833      1.00000
      6     -51.6830      1.00000
      7     -51.6386      1.00000
      8     -51.6384      1.00000
      9     -51.6384      1.00000
     10     -51.6364      1.00000
     11     -51.6364      1.00000
     12     -51.6362      1.00000
     13     -51.6339      1.00000
     14     -51.6302      1.00000
     15     -51.6302      1.00000
     16     -51.6237      1.00000
     17     -51.6237      1.00000
     18     -51.6224      1.00000
     19     -51.6198      1.00000
     20     -51.6160      1.00000
     21     -51.6160      1.00000
     22     -51.6069      1.00000
     23     -51.6066      1.00000
     24     -51.6066      1.00000
     25     -51.6057      1.00000
     26     -51.6057      1.00000
     27     -51.6053      1.00000
     28     -51.6038      1.00000
     29     -51.6038      1.00000
     30     -51.6024      1.00000
     31     -51.5958      1.00000
     32     -51.5952      1.00000
     33     -51.5952      1.00000
     34     -51.5653      1.00000
     35     -51.5646      1.00000
     36     -51.5646      1.00000
     37     -51.5562      1.00000
     38     -51.5562      1.00000
     39     -51.5503      1.00000
     40     -51.5371      1.00000
     41     -51.5371      1.00000
     42     -51.5371      1.00000
     43     -51.5194      1.00000
     44     -51.5194      1.00000
     45     -51.5194      1.00000
     46     -51.4224      1.00000
     47     -51.4224      1.00000
     48     -51.4224      1.00000
     49      -8.7823      1.00000
     50      -7.9509      1.00000
     51      -7.9101      1.00000
     52      -7.9101      1.00000
     53      -7.8669      1.00000
     54      -7.8669      1.00000
     55      -7.8480      1.00000
     56      -7.1894      1.00000
     57      -6.9421      1.00000
     58      -6.9421      1.00000
     59      -6.8798      1.00000
     60      -6.8704      1.00000
     61      -6.8704      1.00000
     62      -6.7802      1.00000
     63      -6.7802      1.00000
     64      -6.7360      1.00000
     65      -6.7165      1.00000
     66      -6.7165      1.00000
     67      -6.5273      1.00000
     68      -6.5102      1.00000
     69      -6.5102      1.00000
     70      -6.4548      1.00000
     71      -6.3530      1.00000
     72      -6.3530      1.00000
     73      -6.2004      1.00000
     74      -6.2004      1.00000
     75      -6.1790      1.00000
     76      -6.1266      1.00000
     77      -6.0222      1.00000
     78      -5.8827      1.00000
     79      -5.8827      1.00000
     80      -5.7882      1.00000
     81      -1.5799      1.00000
     82      -0.7713      1.00000
     83      -0.3965      1.00000
     84      -0.2332      1.00000
     85      -0.2332      1.00000
     86       0.0439      1.00000
     87       0.0439      1.00000
     88       0.0718      1.00000
     89       0.1330      1.00000
     90       0.1330      1.00000
     91       0.4127      1.00000
     92       0.4127      1.00000
     93       0.4700      1.00000
     94       0.6006      1.00000
     95       0.6006      1.00000
     96       0.8483      1.00000
     97       0.9573      1.00000
     98       0.9573      1.00000
     99       1.0273      1.00000
    100       1.0273      1.00000
    101       1.0492      1.00000
    102       1.1318      1.00000
    103       1.1587      1.00000
    104       1.1587      1.00000
    105       1.3774      1.00000
    106       1.6724      1.00000
    107       1.6724      1.00000
    108       1.7961      1.00000
    109       1.7961      1.00000
    110       1.8392      1.00000
    111       1.8527      1.00000
    112       1.9288      1.00000
    113       1.9288      1.00000
    114       1.9420      1.00000
    115       1.9420      1.00000
    116       1.9609      1.00000
    117       1.9805      1.00000
    118       1.9869      1.00000
    119       1.9869      1.00000
    120       2.0538      1.00000
    121       2.0538      1.00000
    122       2.0618      1.00000
    123       2.1067      1.00000
    124       2.1190      1.00000
    125       2.1190      1.00000
    126       2.1537      1.00000
    127       2.2132      1.00000
    128       2.2921      1.00000
    129       2.2921      1.00000
    130       2.3501      1.00000
    131       2.3501      1.00000
    132       2.4863      1.00000
    133       2.4863      1.00000
    134       2.5309      1.00000
    135       2.5309      1.00000
    136       2.8334      1.00000
    137       2.8764      1.00000
    138       2.8875      1.00000
    139       2.8875      1.00000
    140       2.9141      1.00000
    141       2.9715      1.00000
    142       2.9715      1.00000
    143       2.9773      1.00000
    144       3.0155      1.00000
    145       3.0155      1.00000
    146       3.0347      1.00000
    147       3.0805      1.00000
    148       3.0805      1.00000
    149       3.0872      1.00000
    150       3.0872      1.00000
    151       3.2306      1.00000
    152       3.2502      1.00000
    153       3.2502      1.00000
    154       3.2648      1.00000
    155       3.4246      1.00000
    156       3.4246      1.00000
    157       3.5493      1.00000
    158       3.6207      1.00000
    159       3.8421      1.00000
    160       3.9635      1.00000
    161       3.9635      1.00000
    162       4.0840      1.00000
    163       4.0840      1.00000
    164       4.1635      1.00000
    165       4.2023      1.00000
    166       4.2023      1.00000
    167       4.2268      1.00000
    168       4.4612      1.00000
    169       4.5053      1.00000
    170       4.5053      1.00000
    171       4.6924      1.00000
    172       4.7058      1.00000
    173       4.7058      1.00000
    174       4.8089      1.00000
    175       4.8089      1.00000
    176       4.8896      1.00000
    177       5.1168      1.00000
    178       5.1168      1.00000
    179       5.1584      1.00000
    180       5.1584      1.00000
    181       5.1994      1.00000
    182       5.2941      1.00000
    183       5.2941      1.00000
    184       5.3028      1.00000
    185       5.3485      1.00000
    186       5.5503      1.00000
    187       5.5860      1.00000
    188       5.5860      1.00000
    189       5.6121      1.00000
    190       5.6263      1.00000
    191       5.6295      1.00000
    192       5.6295      1.00000
    193       5.6369      1.00000
    194       5.6369      1.00000
    195       5.6391      1.00000
    196       5.6557      1.00000
    197       5.6557      1.00000
    198       5.6683      1.00000
    199       5.6719      1.00000
    200       5.6719      1.00000
    201       5.7043      1.00000
    202       5.7095      1.00000
    203       5.7095      1.00000
    204       5.7532      1.00000
    205       5.7532      1.00000
    206       5.7715      1.00000
    207       5.7820      1.00000
    208       5.8197      1.00000
    209       5.8197      1.00000
    210       5.8868      1.00000
    211       5.8868      1.00000
    212       5.9806      1.00000
    213       5.9932      1.00000
    214       5.9932      1.00000
    215       6.0759      1.00000
    216       6.1039      1.00000
    217       6.1039      1.00000
    218       6.1043      1.00000
    219       6.2486      1.00000
    220       6.2486      1.00000
    221       6.2803      1.00000
    222       6.3555      1.00000
    223       6.3604      1.00000
    224       6.3604      1.00000
    225       6.4374      1.14518
    226       6.5454      1.20967
    227       6.6101      1.19443
    228       6.6101      1.19245
    229       6.6350      0.89610
    230       6.6350      0.77576
    231       6.7361      0.50705
    232       6.7834      0.29707
    233       6.7834      0.24858
    234       6.9674      0.00176
    235       6.9775      0.00023
    236       6.9775      0.00019
    237       7.9799      0.00000
    238       7.9799      0.00000
    239       7.9918      0.00000
    240       8.0089      0.00000
    241       8.0089      0.00000
    242       8.0725      0.00000
    243       8.0761      0.00000
    244       8.0761      0.00000
    245       8.1056      0.00000
    246       8.1405      0.00000
    247       8.1820      0.00000
    248       8.1820      0.00000
    249       8.2233      0.00000
    250       8.2290      0.00000
    251       8.2290      0.00000
    252       8.3836      0.00000
    253       8.3836      0.00000
    254       8.4560      0.00000
    255       8.4560      0.00000
    256       8.4742      0.00000
    257       8.6066      0.00000
    258       9.0432      0.00000
    259       9.2873      0.00000
    260       9.2873      0.00000
    261       9.8118      0.00000
    262      10.8006      0.00000
    263      10.8120      0.00000
    264      10.8120      0.00000
    265      11.0243      0.00000
    266      11.0656      0.00000
    267      11.0656      0.00000
    268      11.2145      0.00000
    269      11.2145      0.00000
    270      11.3955      0.00000
    271      11.5173      0.00000
    272      11.5173      0.00000
    273      11.6723      0.00000
    274      11.6723      0.00000
    275      11.8061      0.00000
    276      11.8228      0.00000
    277      12.0100      0.00000
    278      12.1580      0.00000
    279      12.1580      0.00000
    280      12.3094      0.00000
    281      12.3094      0.00000
    282      12.3905      0.00000
    283      12.5473      0.00000
    284      12.5959      0.00000
    285      12.5959      0.00000
    286      12.6926      0.00000
    287      12.7707      0.00000
    288      12.7707      0.00000
    289      12.9184      0.00000
    290      12.9722      0.00000
    291      12.9722      0.00000
    292      12.9920      0.00000
    293      12.9920      0.00000
    294      13.0416      0.00000
    295      13.0927      0.00000
    296      13.0953      0.00000
    297      13.0953      0.00000
    298      13.1808      0.00000
    299      13.1808      0.00000
    300      13.3231      0.00000
    301      13.3231      0.00000
    302      13.3577      0.00000
    303      13.6278      0.00000
    304      13.6278      0.00000
    305      13.6762      0.00000
    306      13.7514      0.00000
    307      13.8669      0.00000
    308      13.8669      0.00000
    309      14.2542      0.00000
    310      14.2542      0.00000
    311      14.4917      0.00000
    312      14.4917      0.00000
    313      14.7202      0.00000
    314      14.7202      0.00000
    315      14.8275      0.00000
    316      14.8436      0.00000
    317      14.8929      0.00000
    318      14.9492      0.00000
    319      14.9492      0.00000
    320      15.0141      0.00000
    321      15.0515      0.00000
    322      15.1637      0.00000
    323      15.1637      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6850      1.00000
      2     -51.6846      1.00000
      3     -51.6846      1.00000
      4     -51.6833      1.00000
      5     -51.6833      1.00000
      6     -51.6830      1.00000
      7     -51.6386      1.00000
      8     -51.6384      1.00000
      9     -51.6384      1.00000
     10     -51.6364      1.00000
     11     -51.6364      1.00000
     12     -51.6362      1.00000
     13     -51.6339      1.00000
     14     -51.6302      1.00000
     15     -51.6302      1.00000
     16     -51.6237      1.00000
     17     -51.6237      1.00000
     18     -51.6224      1.00000
     19     -51.6198      1.00000
     20     -51.6160      1.00000
     21     -51.6160      1.00000
     22     -51.6069      1.00000
     23     -51.6066      1.00000
     24     -51.6066      1.00000
     25     -51.6057      1.00000
     26     -51.6056      1.00000
     27     -51.6053      1.00000
     28     -51.6038      1.00000
     29     -51.6038      1.00000
     30     -51.6024      1.00000
     31     -51.5958      1.00000
     32     -51.5952      1.00000
     33     -51.5952      1.00000
     34     -51.5653      1.00000
     35     -51.5646      1.00000
     36     -51.5646      1.00000
     37     -51.5562      1.00000
     38     -51.5562      1.00000
     39     -51.5503      1.00000
     40     -51.5371      1.00000
     41     -51.5371      1.00000
     42     -51.5371      1.00000
     43     -51.5194      1.00000
     44     -51.5194      1.00000
     45     -51.5194      1.00000
     46     -51.4224      1.00000
     47     -51.4224      1.00000
     48     -51.4224      1.00000
     49      -8.5602      1.00000
     50      -8.5064      1.00000
     51      -7.8830      1.00000
     52      -7.8765      1.00000
     53      -7.8618      1.00000
     54      -7.8328      1.00000
     55      -7.3520      1.00000
     56      -7.3028      1.00000
     57      -7.1608      1.00000
     58      -7.0946      1.00000
     59      -7.0902      1.00000
     60      -6.9321      1.00000
     61      -6.7383      1.00000
     62      -6.7237      1.00000
     63      -6.6859      1.00000
     64      -6.6386      1.00000
     65      -6.6220      1.00000
     66      -6.5993      1.00000
     67      -6.5679      1.00000
     68      -6.4723      1.00000
     69      -6.4366      1.00000
     70      -6.3742      1.00000
     71      -6.3452      1.00000
     72      -6.3352      1.00000
     73      -6.3044      1.00000
     74      -6.2924      1.00000
     75      -6.2681      1.00000
     76      -6.0472      1.00000
     77      -5.9676      1.00000
     78      -5.9393      1.00000
     79      -5.9026      1.00000
     80      -5.8380      1.00000
     81      -1.0560      1.00000
     82      -0.9868      1.00000
     83      -0.5578      1.00000
     84      -0.3770      1.00000
     85      -0.0725      1.00000
     86       0.0265      1.00000
     87       0.0811      1.00000
     88       0.1726      1.00000
     89       0.2095      1.00000
     90       0.2208      1.00000
     91       0.2627      1.00000
     92       0.2750      1.00000
     93       0.3364      1.00000
     94       0.3445      1.00000
     95       0.4968      1.00000
     96       0.6104      1.00000
     97       0.6767      1.00000
     98       0.9674      1.00000
     99       1.0933      1.00000
    100       1.1494      1.00000
    101       1.1683      1.00000
    102       1.1827      1.00000
    103       1.3040      1.00000
    104       1.3674      1.00000
    105       1.3918      1.00000
    106       1.4459      1.00000
    107       1.4720      1.00000
    108       1.4989      1.00000
    109       1.5436      1.00000
    110       1.5608      1.00000
    111       1.7419      1.00000
    112       1.7980      1.00000
    113       1.8007      1.00000
    114       1.8165      1.00000
    115       1.8280      1.00000
    116       1.8638      1.00000
    117       1.8784      1.00000
    118       1.8971      1.00000
    119       1.9090      1.00000
    120       2.1041      1.00000
    121       2.2820      1.00000
    122       2.3024      1.00000
    123       2.3266      1.00000
    124       2.3479      1.00000
    125       2.3569      1.00000
    126       2.4573      1.00000
    127       2.4757      1.00000
    128       2.5182      1.00000
    129       2.5360      1.00000
    130       2.5845      1.00000
    131       2.5913      1.00000
    132       2.6025      1.00000
    133       2.6085      1.00000
    134       2.6487      1.00000
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    138       2.7733      1.00000
    139       2.8253      1.00000
    140       2.8643      1.00000
    141       2.9182      1.00000
    142       2.9586      1.00000
    143       2.9867      1.00000
    144       3.0331      1.00000
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    146       3.0966      1.00000
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    148       3.1303      1.00000
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    150       3.2292      1.00000
    151       3.2528      1.00000
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    160       3.9036      1.00000
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    162       4.0107      1.00000
    163       4.0240      1.00000
    164       4.0770      1.00000
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    166       4.1347      1.00000
    167       4.1568      1.00000
    168       4.1685      1.00000
    169       4.2811      1.00000
    170       4.2908      1.00000
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    172       4.3636      1.00000
    173       4.7683      1.00000
    174       4.7907      1.00000
    175       4.8933      1.00000
    176       4.9295      1.00000
    177       5.1005      1.00000
    178       5.1574      1.00000
    179       5.2871      1.00000
    180       5.3127      1.00000
    181       5.3304      1.00000
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    184       5.3918      1.00000
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    190       5.5329      1.00000
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    192       5.5843      1.00000
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    194       5.6139      1.00000
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    196       5.6368      1.00000
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    198       5.6457      1.00000
    199       5.6659      1.00000
    200       5.6808      1.00000
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    207       5.7729      1.00000
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    211       5.8454      1.00000
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    215       6.0056      1.00000
    216       6.0553      1.00000
    217       6.1333      1.00000
    218       6.1651      1.00000
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    220       6.1870      1.00000
    221       6.2251      1.00000
    222       6.3086      1.00000
    223       6.3223      1.00000
    224       6.3638      1.00000
    225       6.6663      1.10795
    226       6.7903      0.90855
    227       6.8203      0.83408
    228       6.9436      0.38429
    229       7.1071      0.07045
    230       7.1592      0.03998
    231       7.1848      0.01260
    232       7.2410      0.00032
    233       7.2919     -0.00338
    234       7.3199     -0.00012
    235       7.3705     -0.00003
    236       7.4147     -0.00002
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    238       7.5010      0.00000
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    240       7.5740      0.00000
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    242       7.6478      0.00000
    243       7.6639      0.00000
    244       7.7137      0.00000
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    247       7.9390      0.00000
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    251       8.1543      0.00000
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    253       8.2371      0.00000
    254       8.2773      0.00000
    255       8.3251      0.00000
    256       8.3857      0.00000
    257       9.3692      0.00000
    258       9.5917      0.00000
    259      10.0338      0.00000
    260      10.0714      0.00000
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    262      10.3435      0.00000
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    264      10.4868      0.00000
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    271      11.5082      0.00000
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    275      11.8061      0.00000
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    280      12.2122      0.00000
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    283      12.6648      0.00000
    284      12.7648      0.00000
    285      12.7975      0.00000
    286      12.8100      0.00000
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    288      12.8742      0.00000
    289      12.8896      0.00000
    290      12.9139      0.00000
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    292      13.0452      0.00000
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    300      13.4070      0.00000
    301      13.4747      0.00000
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    303      13.5827      0.00000
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    305      13.6592      0.00000
    306      13.8491      0.00000
    307      13.8590      0.00000
    308      13.9236      0.00000
    309      13.9547      0.00000
    310      13.9674      0.00000
    311      14.0220      0.00000
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    313      14.1856      0.00000
    314      14.2361      0.00000
    315      14.3029      0.00000
    316      14.3281      0.00000
    317      14.3845      0.00000
    318      14.4039      0.00000
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    320      14.6577      0.00000
    321      14.7067      0.00000
    322      14.7787      0.00000
    323      14.8833      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6850      1.00000
      2     -51.6846      1.00000
      3     -51.6846      1.00000
      4     -51.6833      1.00000
      5     -51.6833      1.00000
      6     -51.6830      1.00000
      7     -51.6386      1.00000
      8     -51.6384      1.00000
      9     -51.6384      1.00000
     10     -51.6364      1.00000
     11     -51.6364      1.00000
     12     -51.6362      1.00000
     13     -51.6339      1.00000
     14     -51.6302      1.00000
     15     -51.6302      1.00000
     16     -51.6237      1.00000
     17     -51.6237      1.00000
     18     -51.6224      1.00000
     19     -51.6198      1.00000
     20     -51.6160      1.00000
     21     -51.6160      1.00000
     22     -51.6069      1.00000
     23     -51.6066      1.00000
     24     -51.6066      1.00000
     25     -51.6057      1.00000
     26     -51.6056      1.00000
     27     -51.6053      1.00000
     28     -51.6038      1.00000
     29     -51.6038      1.00000
     30     -51.6024      1.00000
     31     -51.5958      1.00000
     32     -51.5952      1.00000
     33     -51.5952      1.00000
     34     -51.5653      1.00000
     35     -51.5646      1.00000
     36     -51.5646      1.00000
     37     -51.5562      1.00000
     38     -51.5562      1.00000
     39     -51.5503      1.00000
     40     -51.5371      1.00000
     41     -51.5371      1.00000
     42     -51.5371      1.00000
     43     -51.5194      1.00000
     44     -51.5194      1.00000
     45     -51.5194      1.00000
     46     -51.4224      1.00000
     47     -51.4224      1.00000
     48     -51.4224      1.00000
     49      -8.3770      1.00000
     50      -8.3149      1.00000
     51      -8.3095      1.00000
     52      -8.2774      1.00000
     53      -7.5732      1.00000
     54      -7.5370      1.00000
     55      -7.5050      1.00000
     56      -7.4707      1.00000
     57      -7.1090      1.00000
     58      -7.0969      1.00000
     59      -7.0531      1.00000
     60      -6.9188      1.00000
     61      -6.6435      1.00000
     62      -6.6411      1.00000
     63      -6.6198      1.00000
     64      -6.6086      1.00000
     65      -6.5721      1.00000
     66      -6.5616      1.00000
     67      -6.5238      1.00000
     68      -6.5088      1.00000
     69      -6.4772      1.00000
     70      -6.4139      1.00000
     71      -6.4118      1.00000
     72      -6.3726      1.00000
     73      -6.3604      1.00000
     74      -6.2867      1.00000
     75      -6.2633      1.00000
     76      -6.0225      1.00000
     77      -5.9923      1.00000
     78      -5.9655      1.00000
     79      -5.8833      1.00000
     80      -5.8751      1.00000
     81      -0.8195      1.00000
     82      -0.7218      1.00000
     83      -0.6855      1.00000
     84      -0.5109      1.00000
     85      -0.3301      1.00000
     86      -0.2894      1.00000
     87      -0.2310      1.00000
     88       0.2047      1.00000
     89       0.3052      1.00000
     90       0.3356      1.00000
     91       0.3727      1.00000
     92       0.4984      1.00000
     93       0.6226      1.00000
     94       0.6705      1.00000
     95       0.6875      1.00000
     96       0.7177      1.00000
     97       0.8148      1.00000
     98       0.8977      1.00000
     99       0.9289      1.00000
    100       0.9532      1.00000
    101       1.1095      1.00000
    102       1.1236      1.00000
    103       1.1463      1.00000
    104       1.1785      1.00000
    105       1.2036      1.00000
    106       1.2462      1.00000
    107       1.2491      1.00000
    108       1.2516      1.00000
    109       1.3227      1.00000
    110       1.3872      1.00000
    111       1.4880      1.00000
    112       1.5927      1.00000
    113       1.8589      1.00000
    114       1.9299      1.00000
    115       1.9674      1.00000
    116       1.9897      1.00000
    117       2.0151      1.00000
    118       2.0271      1.00000
    119       2.1160      1.00000
    120       2.1610      1.00000
    121       2.2896      1.00000
    122       2.2977      1.00000
    123       2.3435      1.00000
    124       2.4589      1.00000
    125       2.4896      1.00000
    126       2.5244      1.00000
    127       2.5592      1.00000
    128       2.5930      1.00000
    129       2.6445      1.00000
    130       2.6619      1.00000
    131       2.6787      1.00000
    132       2.7061      1.00000
    133       2.7139      1.00000
    134       2.7142      1.00000
    135       2.7257      1.00000
    136       2.7338      1.00000
    137       2.7720      1.00000
    138       2.7834      1.00000
    139       2.8053      1.00000
    140       2.8098      1.00000
    141       2.8406      1.00000
    142       2.8669      1.00000
    143       2.8920      1.00000
    144       2.9115      1.00000
    145       2.9348      1.00000
    146       3.0324      1.00000
    147       3.0448      1.00000
    148       3.0756      1.00000
    149       3.0794      1.00000
    150       3.1625      1.00000
    151       3.2100      1.00000
    152       3.2818      1.00000
    153       3.3485      1.00000
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    155       3.4324      1.00000
    156       3.6201      1.00000
    157       3.7400      1.00000
    158       3.8409      1.00000
    159       3.8718      1.00000
    160       3.9377      1.00000
    161       3.9621      1.00000
    162       3.9996      1.00000
    163       4.0858      1.00000
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    170       4.3354      1.00000
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    172       4.4052      1.00000
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    174       4.8943      1.00000
    175       4.9265      1.00000
    176       4.9451      1.00000
    177       5.1969      1.00000
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    188       5.4759      1.00000
    189       5.5508      1.00000
    190       5.5508      1.00000
    191       5.5817      1.00000
    192       5.5978      1.00000
    193       5.6007      1.00000
    194       5.6220      1.00000
    195       5.6394      1.00000
    196       5.6410      1.00000
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    198       5.6590      1.00000
    199       5.6637      1.00000
    200       5.6709      1.00000
    201       5.6761      1.00000
    202       5.6769      1.00000
    203       5.6956      1.00000
    204       5.7118      1.00000
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    206       5.7249      1.00000
    207       5.7314      1.00000
    208       5.7374      1.00000
    209       5.8158      1.00000
    210       5.8395      1.00000
    211       5.8940      1.00000
    212       5.9152      1.00000
    213       5.9236      1.00000
    214       5.9425      1.00000
    215       5.9481      1.00000
    216       5.9704      1.00000
    217       5.9775      1.00000
    218       5.9934      1.00000
    219       6.0299      1.00000
    220       6.0485      1.00000
    221       6.2137      1.00000
    222       6.2287      1.00000
    223       6.2877      1.00000
    224       6.3577      1.00000
    225       7.0762      0.51099
    226       7.1826      0.13110
    227       7.2031      0.05513
    228       7.2792     -0.06750
    229       7.2827     -0.02212
    230       7.2897     -0.01327
    231       7.3052     -0.01787
    232       7.3686     -0.01552
    233       7.4081     -0.01346
    234       7.4422     -0.00026
    235       7.4438     -0.00003
    236       7.4948     -0.00003
    237       7.5504      0.00000
    238       7.6041      0.00000
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    240       7.6348      0.00000
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    242       7.6720      0.00000
    243       7.7019      0.00000
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    246       7.7529      0.00000
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    250       7.8579      0.00000
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    252       7.9632      0.00000
    253       8.0838      0.00000
    254       8.1617      0.00000
    255       8.2058      0.00000
    256       8.2619      0.00000
    257       9.5174      0.00000
    258       9.9962      0.00000
    259      10.0723      0.00000
    260      10.0963      0.00000
    261      10.3614      0.00000
    262      10.3743      0.00000
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    264      10.5441      0.00000
    265      10.5901      0.00000
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    267      10.7403      0.00000
    268      10.8644      0.00000
    269      10.9700      0.00000
    270      10.9829      0.00000
    271      11.0864      0.00000
    272      11.1359      0.00000
    273      11.3064      0.00000
    274      11.4624      0.00000
    275      11.6082      0.00000
    276      11.7925      0.00000
    277      11.9460      0.00000
    278      11.9977      0.00000
    279      12.0897      0.00000
    280      12.1715      0.00000
    281      12.2977      0.00000
    282      12.3901      0.00000
    283      12.5232      0.00000
    284      12.6109      0.00000
    285      12.7214      0.00000
    286      12.7801      0.00000
    287      12.8170      0.00000
    288      12.8580      0.00000
    289      12.8649      0.00000
    290      12.9995      0.00000
    291      13.0054      0.00000
    292      13.0989      0.00000
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    295      13.2586      0.00000
    296      13.3214      0.00000
    297      13.3360      0.00000
    298      13.3855      0.00000
    299      13.3865      0.00000
    300      13.4350      0.00000
    301      13.4480      0.00000
    302      13.5519      0.00000
    303      13.5844      0.00000
    304      13.6211      0.00000
    305      13.6596      0.00000
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    307      13.7478      0.00000
    308      13.7993      0.00000
    309      13.8443      0.00000
    310      13.8598      0.00000
    311      14.0017      0.00000
    312      14.0366      0.00000
    313      14.2982      0.00000
    314      14.3187      0.00000
    315      14.3805      0.00000
    316      14.5709      0.00000
    317      14.5956      0.00000
    318      14.6162      0.00000
    319      14.7399      0.00000
    320      14.8952      0.00000
    321      14.9683      0.00000
    322      15.0437      0.00000
    323      15.0871      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6850      1.00000
      2     -51.6846      1.00000
      3     -51.6846      1.00000
      4     -51.6833      1.00000
      5     -51.6833      1.00000
      6     -51.6830      1.00000
      7     -51.6386      1.00000
      8     -51.6384      1.00000
      9     -51.6384      1.00000
     10     -51.6364      1.00000
     11     -51.6364      1.00000
     12     -51.6362      1.00000
     13     -51.6339      1.00000
     14     -51.6302      1.00000
     15     -51.6302      1.00000
     16     -51.6237      1.00000
     17     -51.6237      1.00000
     18     -51.6224      1.00000
     19     -51.6198      1.00000
     20     -51.6160      1.00000
     21     -51.6160      1.00000
     22     -51.6069      1.00000
     23     -51.6066      1.00000
     24     -51.6066      1.00000
     25     -51.6057      1.00000
     26     -51.6057      1.00000
     27     -51.6053      1.00000
     28     -51.6038      1.00000
     29     -51.6038      1.00000
     30     -51.6024      1.00000
     31     -51.5958      1.00000
     32     -51.5952      1.00000
     33     -51.5952      1.00000
     34     -51.5653      1.00000
     35     -51.5646      1.00000
     36     -51.5646      1.00000
     37     -51.5562      1.00000
     38     -51.5562      1.00000
     39     -51.5503      1.00000
     40     -51.5371      1.00000
     41     -51.5371      1.00000
     42     -51.5371      1.00000
     43     -51.5194      1.00000
     44     -51.5194      1.00000
     45     -51.5194      1.00000
     46     -51.4224      1.00000
     47     -51.4224      1.00000
     48     -51.4224      1.00000
     49      -8.2854      1.00000
     50      -8.2748      1.00000
     51      -8.2389      1.00000
     52      -8.2389      1.00000
     53      -7.7860      1.00000
     54      -7.7860      1.00000
     55      -7.7635      1.00000
     56      -7.5754      1.00000
     57      -6.8396      1.00000
     58      -6.8396      1.00000
     59      -6.8054      1.00000
     60      -6.7603      1.00000
     61      -6.6136      1.00000
     62      -6.6136      1.00000
     63      -6.5803      1.00000
     64      -6.5803      1.00000
     65      -6.5568      1.00000
     66      -6.5568      1.00000
     67      -6.5507      1.00000
     68      -6.4975      1.00000
     69      -6.4852      1.00000
     70      -6.4852      1.00000
     71      -6.4307      1.00000
     72      -6.4307      1.00000
     73      -6.3799      1.00000
     74      -6.3799      1.00000
     75      -6.3620      1.00000
     76      -6.0680      1.00000
     77      -5.9815      1.00000
     78      -5.9815      1.00000
     79      -5.9185      1.00000
     80      -5.9020      1.00000
     81      -0.7760      1.00000
     82      -0.6287      1.00000
     83      -0.6287      1.00000
     84      -0.4963      1.00000
     85      -0.3940      1.00000
     86      -0.3940      1.00000
     87      -0.1930      1.00000
     88       0.3285      1.00000
     89       0.3489      1.00000
     90       0.3489      1.00000
     91       0.4747      1.00000
     92       0.4815      1.00000
     93       0.4815      1.00000
     94       0.5252      1.00000
     95       0.5527      1.00000
     96       0.5527      1.00000
     97       0.8544      1.00000
     98       0.9423      1.00000
     99       0.9423      1.00000
    100       1.0034      1.00000
    101       1.0288      1.00000
    102       1.0288      1.00000
    103       1.0917      1.00000
    104       1.0917      1.00000
    105       1.1354      1.00000
    106       1.1354      1.00000
    107       1.3750      1.00000
    108       1.4583      1.00000
    109       1.6824      1.00000
    110       1.6824      1.00000
    111       1.8193      1.00000
    112       1.8397      1.00000
    113       1.8609      1.00000
    114       1.8609      1.00000
    115       1.9126      1.00000
    116       1.9353      1.00000
    117       1.9353      1.00000
    118       1.9992      1.00000
    119       2.0002      1.00000
    120       2.0002      1.00000
    121       2.3298      1.00000
    122       2.3572      1.00000
    123       2.3572      1.00000
    124       2.4095      1.00000
    125       2.4095      1.00000
    126       2.4382      1.00000
    127       2.5252      1.00000
    128       2.5254      1.00000
    129       2.5254      1.00000
    130       2.5402      1.00000
    131       2.5513      1.00000
    132       2.5513      1.00000
    133       2.6029      1.00000
    134       2.6029      1.00000
    135       2.6255      1.00000
    136       2.6255      1.00000
    137       2.6266      1.00000
    138       2.7659      1.00000
    139       2.7659      1.00000
    140       2.7849      1.00000
    141       2.7919      1.00000
    142       2.8507      1.00000
    143       2.8935      1.00000
    144       2.8935      1.00000
    145       2.9223      1.00000
    146       2.9223      1.00000
    147       3.0516      1.00000
    148       3.0516      1.00000
    149       3.0699      1.00000
    150       3.0799      1.00000
    151       3.0799      1.00000
    152       3.1351      1.00000
    153       3.3928      1.00000
    154       3.3928      1.00000
    155       3.4452      1.00000
    156       3.6412      1.00000
    157       3.7325      1.00000
    158       3.7325      1.00000
    159       3.7574      1.00000
    160       3.8237      1.00000
    161       3.8237      1.00000
    162       4.0548      1.00000
    163       4.0548      1.00000
    164       4.2750      1.00000
    165       4.4603      1.00000
    166       4.5448      1.00000
    167       4.5770      1.00000
    168       4.5770      1.00000
    169       4.8492      1.00000
    170       4.8671      1.00000
    171       4.8671      1.00000
    172       4.9474      1.00000
    173       4.9620      1.00000
    174       4.9620      1.00000
    175       4.9907      1.00000
    176       4.9907      1.00000
    177       5.1547      1.00000
    178       5.1684      1.00000
    179       5.1684      1.00000
    180       5.2108      1.00000
    181       5.2108      1.00000
    182       5.2249      1.00000
    183       5.2306      1.00000
    184       5.2306      1.00000
    185       5.3318      1.00000
    186       5.3318      1.00000
    187       5.3817      1.00000
    188       5.4512      1.00000
    189       5.5176      1.00000
    190       5.5194      1.00000
    191       5.5194      1.00000
    192       5.5304      1.00000
    193       5.5782      1.00000
    194       5.5782      1.00000
    195       5.6238      1.00000
    196       5.6259      1.00000
    197       5.6259      1.00000
    198       5.6306      1.00000
    199       5.6306      1.00000
    200       5.6403      1.00000
    201       5.6675      1.00000
    202       5.6675      1.00000
    203       5.6728      1.00000
    204       5.6838      1.00000
    205       5.7588      1.00000
    206       5.7588      1.00000
    207       5.7899      1.00000
    208       5.7899      1.00000
    209       5.7945      1.00000
    210       5.8620      1.00000
    211       5.9010      1.00000
    212       5.9182      1.00000
    213       5.9182      1.00000
    214       5.9502      1.00000
    215       5.9502      1.00000
    216       5.9728      1.00000
    217       5.9887      1.00000
    218       5.9887      1.00000
    219       6.0003      1.00000
    220       6.0003      1.00000
    221       6.0427      1.00000
    222       6.0427      1.00000
    223       6.0600      1.00000
    224       6.1047      1.00000
    225       7.1326      0.29441
    226       7.1363      0.16231
    227       7.1363      0.12221
    228       7.2724     -0.03526
    229       7.2724     -0.01450
    230       7.3267     -0.02377
    231       7.3422     -0.02756
    232       7.4022     -0.02176
    233       7.4022     -0.01556
    234       7.4765     -0.00034
    235       7.4765     -0.00005
    236       7.5250     -0.00004
    237       7.5250      0.00000
    238       7.5601      0.00000
    239       7.6101      0.00000
    240       7.6101      0.00000
    241       7.6401      0.00000
    242       7.7267      0.00000
    243       7.7267      0.00000
    244       7.7647      0.00000
    245       7.8680      0.00000
    246       7.8812      0.00000
    247       7.8812      0.00000
    248       7.9890      0.00000
    249       8.1388      0.00000
    250       8.1422      0.00000
    251       8.1422      0.00000
    252       8.2152      0.00000
    253       8.2152      0.00000
    254       8.2978      0.00000
    255       8.3377      0.00000
    256       8.3377      0.00000
    257       8.9323      0.00000
    258       9.6319      0.00000
    259       9.6319      0.00000
    260       9.8243      0.00000
    261       9.9158      0.00000
    262      10.2499      0.00000
    263      10.2499      0.00000
    264      10.2921      0.00000
    265      10.2952      0.00000
    266      10.3278      0.00000
    267      10.3278      0.00000
    268      10.7978      0.00000
    269      10.7978      0.00000
    270      10.9630      0.00000
    271      10.9630      0.00000
    272      11.1078      0.00000
    273      11.3366      0.00000
    274      11.3366      0.00000
    275      11.5731      0.00000
    276      11.7115      0.00000
    277      11.7115      0.00000
    278      11.7879      0.00000
    279      11.8211      0.00000
    280      12.0131      0.00000
    281      12.0563      0.00000
    282      12.0563      0.00000
    283      12.0945      0.00000
    284      12.0945      0.00000
    285      12.2131      0.00000
    286      12.4304      0.00000
    287      12.5551      0.00000
    288      12.5551      0.00000
    289      12.6989      0.00000
    290      12.8320      0.00000
    291      12.8320      0.00000
    292      13.2927      0.00000
    293      13.2927      0.00000
    294      13.4353      0.00000
    295      13.5127      0.00000
    296      13.5237      0.00000
    297      13.5237      0.00000
    298      13.5476      0.00000
    299      13.6650      0.00000
    300      13.6650      0.00000
    301      13.6717      0.00000
    302      13.7976      0.00000
    303      13.7976      0.00000
    304      13.8507      0.00000
    305      13.8507      0.00000
    306      14.1104      0.00000
    307      14.3668      0.00000
    308      14.3668      0.00000
    309      14.5325      0.00000
    310      14.5670      0.00000
    311      14.5670      0.00000
    312      14.6479      0.00000
    313      14.7015      0.00000
    314      14.7015      0.00000
    315      14.8134      0.00000
    316      14.8353      0.00000
    317      14.8353      0.00000
    318      14.8752      0.00000
    319      15.0468      0.00000
    320      15.0468      0.00000
    321      15.0644      0.00000
    322      15.1092      0.00000
    323      15.2267      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
  3.684  -1.026   0.004   0.004  -0.003  -0.000  -0.000   0.000
 -1.026   0.341  -0.001  -0.001   0.002   0.000   0.000  -0.000
  0.004  -0.001   1.213  -0.000  -0.010  -0.086  -0.000   0.000
  0.004  -0.001  -0.000   1.213  -0.010  -0.000  -0.086   0.000
 -0.003   0.002  -0.010  -0.010   1.231   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
  0.002  -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        0.387   0.361   0.000   0.748
    2        0.387   0.364   0.000   0.752
    3        0.386   0.360   0.000   0.746
    4        0.387   0.361   0.000   0.748
    5        0.387   0.365   0.000   0.752
    6        0.386   0.364   0.000   0.751
    7        0.416   0.313   0.000   0.729
    8        0.420   6.527   7.378  14.326
    9        0.420   6.524   7.401  14.344
   10        0.420   6.525   7.393  14.338
   11        0.414   6.515   7.435  14.364
   12        0.407   6.487   7.489  14.383
   13        0.420   6.524   7.386  14.330
   14        0.420   6.527   7.448  14.395
   15        0.419   6.523   7.471  14.413
   16        0.420   6.524   7.408  14.352
   17        0.419   6.527   7.462  14.408
   18        0.421   6.527   7.360  14.307
   19        0.406   6.489   7.407  14.303
   20        0.420   6.527   7.398  14.345
   21        0.420   6.527   7.430  14.377
   22        0.420   6.523   7.464  14.407
   23        0.405   6.493   7.366  14.263
   24        1.334   2.383   0.000   3.717
   25        1.327   2.387   0.000   3.715
   26        1.354   2.308   0.000   3.661
   27        1.327   2.381   0.000   3.708
   28        1.336   2.381   0.000   3.717
   29        1.327   2.386   0.000   3.713
   30        1.332   2.391   0.000   3.723
   31        1.360   2.296   0.000   3.656
   32        1.328   2.390   0.000   3.718
   33        1.326   2.388   0.000   3.714
   34        1.327   2.388   0.000   3.715
   35        1.328   2.386   0.000   3.714
   36        1.328   2.380   0.000   3.709
   37        1.356   2.295   0.000   3.651
   38        1.330   2.388   0.000   3.718
   39        1.326   2.383   0.000   3.709
   40        1.329   2.383   0.000   3.712
   41        1.327   2.386   0.000   3.714
   42        1.328   2.388   0.000   3.716
   43        1.357   2.304   0.000   3.660
   44        1.329   2.386   0.000   3.715
   45        1.327   2.385   0.000   3.712
   46        1.329   2.390   0.000   3.718
   47        1.327   2.388   0.000   3.715
   48        1.329   2.390   0.000   3.719
   49        1.328   2.385   0.000   3.713
   50        1.329   2.385   0.000   3.714
   51        1.328   2.387   0.000   3.715
   52        1.354   2.298   0.000   3.652
   53        1.329   2.384   0.000   3.713
   54        1.326   2.390   0.000   3.716
   55        1.327   2.388   0.000   3.715
--------------------------------------------------
tot         52.059 182.704 118.696 353.459
 


 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   0.001
    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   0.003   0.003
   10       -0.000   0.000   0.004   0.004
   11        0.000   0.000   0.033   0.033
   12        0.000   0.000   0.015   0.015
   13       -0.000   0.000   0.005   0.005
   14       -0.000  -0.000  -0.003  -0.003
   15       -0.000   0.000   0.005   0.005
   16       -0.000   0.000   0.002   0.002
   17       -0.000  -0.000  -0.003  -0.003
   18       -0.000   0.000  -0.003  -0.003
   19        0.000   0.000   0.010   0.011
   20       -0.000  -0.000  -0.003  -0.003
   21       -0.000  -0.000  -0.003  -0.003
   22       -0.000   0.000   0.005   0.005
   23        0.000   0.000   0.013   0.013
   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  -0.001   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.001  -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          0.005  -0.001   0.079   0.082
 
    CHARGE:  cpu time    0.6777: real time    0.6812
    FORLOC:  cpu time    0.0534: real time    0.0536
    FORNL :  cpu time    3.6983: real time    3.7195
    STRESS:  cpu time   11.1390: real time   11.2004
    FORCOR:  cpu time    0.3181: real time    0.3195
    FORHAR:  cpu time    0.0802: real time    0.0805
    MIXING:  cpu time    0.0084: real time    0.0085
    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   -9866.65342 -9866.65342 -9866.65342   174.10945  -174.10945   174.10945
  Hartree  7610.46229  7610.46229  7610.46229   106.36875  -106.36875   106.36875
  E(xc)   -2320.42933 -2320.42933 -2320.42933     0.04941    -0.04941     0.04941
  Local   -5124.94122 -5124.94122 -5124.94122  -276.25175   276.25175  -276.25175
  n-local  1922.88600  1926.96041  1931.63679     1.49998    -1.29497     1.36267
  augment  1768.55973  1768.55973  1768.55973    -0.43199     0.43199    -0.43199
  Kinetic  4720.36723  4740.75844  4748.58683    -5.27037     6.24202    -5.55967
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.63707     0.63707     0.63707    -0.46095     0.46095    -0.46095
  in kB       1.15270     1.15270     1.15270    -0.83403     0.83403    -0.83403
  external pressure =        1.15 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.232E+01 -.267E+01 -.267E+01   0.231E+01 0.271E+01 0.271E+01   0.172E-01 -.385E-01 -.385E-01   -.682E-04 -.315E-04 -.315E-04
   0.221E+01 0.269E+01 0.269E+01   -.251E+01 -.290E+01 -.290E+01   0.306E+00 0.214E+00 0.214E+00   -.274E-04 -.312E-04 -.312E-04
   0.267E+01 -.267E+01 0.232E+01   -.271E+01 0.271E+01 -.231E+01   0.385E-01 -.385E-01 -.172E-01   0.315E-04 -.315E-04 0.682E-04
   0.267E+01 0.232E+01 -.267E+01   -.271E+01 -.231E+01 0.271E+01   0.385E-01 -.172E-01 -.385E-01   0.315E-04 0.682E-04 -.315E-04
   -.269E+01 -.221E+01 0.269E+01   0.290E+01 0.251E+01 -.290E+01   -.214E+00 -.306E+00 0.214E+00   0.312E-04 0.274E-04 -.312E-04
   -.269E+01 0.269E+01 -.221E+01   0.290E+01 -.290E+01 0.251E+01   -.214E+00 0.214E+00 -.306E+00   0.312E-04 -.312E-04 0.274E-04
   -.112E+02 0.112E+02 0.112E+02   0.120E+02 -.120E+02 -.120E+02   -.115E+01 0.115E+01 0.115E+01   -.456E-04 0.456E-04 0.456E-04
   0.166E+02 0.200E+02 0.121E+02   -.167E+02 -.180E+02 -.124E+02   0.117E+00 -.202E+01 0.338E+00   -.167E-03 0.169E-04 -.252E-04
   -.435E+02 -.204E+02 0.435E+02   0.436E+02 0.179E+02 -.436E+02   -.152E+00 0.251E+01 0.152E+00   -.849E-04 0.681E-05 0.849E-04
   0.287E+02 -.287E+02 0.116E+02   -.286E+02 0.286E+02 -.907E+01   -.530E-01 0.530E-01 -.253E+01   -.159E-03 0.159E-03 -.568E-03
   0.663E+00 -.663E+00 -.663E+00   -.730E+00 0.730E+00 0.730E+00   0.671E-01 -.671E-01 -.671E-01   0.707E-03 -.707E-03 -.707E-03
   0.287E+02 -.287E+02 -.143E+02   -.287E+02 0.287E+02 0.118E+02   0.164E-01 -.164E-01 0.256E+01   -.403E-03 0.403E-03 -.701E-04
   -.435E+02 0.435E+02 -.204E+02   0.436E+02 -.436E+02 0.179E+02   -.152E+00 0.152E+00 0.251E+01   -.849E-04 0.849E-04 0.681E-05
   -.200E+02 -.166E+02 0.121E+02   0.180E+02 0.167E+02 -.124E+02   0.202E+01 -.117E+00 0.338E+00   -.169E-04 0.167E-03 -.252E-04
   0.204E+02 0.435E+02 0.435E+02   -.179E+02 -.436E+02 -.436E+02   -.251E+01 0.152E+00 0.152E+00   -.681E-05 0.849E-04 0.849E-04
   0.287E+02 0.116E+02 -.287E+02   -.286E+02 -.907E+01 0.286E+02   -.530E-01 -.253E+01 0.530E-01   -.159E-03 -.568E-03 0.159E-03
   -.200E+02 0.121E+02 -.166E+02   0.180E+02 -.124E+02 0.167E+02   0.202E+01 0.338E+00 -.117E+00   -.169E-04 -.252E-04 0.167E-03
   0.166E+02 0.121E+02 0.200E+02   -.167E+02 -.124E+02 -.180E+02   0.117E+00 0.338E+00 -.202E+01   -.167E-03 -.252E-04 0.169E-04
   0.287E+02 -.143E+02 -.287E+02   -.287E+02 0.118E+02 0.287E+02   0.164E-01 0.256E+01 -.164E-01   -.403E-03 -.701E-04 0.403E-03
   -.121E+02 -.166E+02 0.200E+02   0.124E+02 0.167E+02 -.180E+02   -.338E+00 -.117E+00 -.202E+01   0.252E-04 0.167E-03 0.169E-04
   -.121E+02 0.200E+02 -.166E+02   0.124E+02 -.180E+02 0.167E+02   -.338E+00 -.202E+01 -.117E+00   0.252E-04 0.169E-04 0.167E-03
   -.116E+02 -.287E+02 -.287E+02   0.907E+01 0.286E+02 0.286E+02   0.253E+01 0.530E-01 0.530E-01   0.568E-03 0.159E-03 0.159E-03
   0.143E+02 -.287E+02 -.287E+02   -.118E+02 0.287E+02 0.287E+02   -.256E+01 -.164E-01 -.164E-01   0.701E-04 0.403E-03 0.403E-03
   -.196E+03 -.170E+03 0.196E+03   0.197E+03 0.170E+03 -.197E+03   -.809E+00 0.223E+00 0.809E+00   -.387E-03 0.179E-03 0.387E-03
   0.193E+03 -.193E+03 0.200E+03   -.193E+03 0.193E+03 -.199E+03   0.894E-01 -.894E-01 -.282E+00   0.501E-03 -.501E-03 -.205E-03
   0.218E+03 -.218E+03 -.218E+03   -.221E+03 0.221E+03 0.221E+03   0.282E+01 -.282E+01 -.282E+01   -.461E-03 0.461E-03 0.461E-03
   -.200E+03 -.193E+03 -.193E+03   0.199E+03 0.193E+03 0.193E+03   0.282E+00 -.894E-01 -.894E-01   0.205E-03 -.501E-03 -.501E-03
   -.196E+03 0.196E+03 -.170E+03   0.197E+03 -.197E+03 0.170E+03   -.809E+00 0.809E+00 0.223E+00   -.387E-03 0.387E-03 0.179E-03
   0.193E+03 0.200E+03 -.193E+03   -.193E+03 -.199E+03 0.193E+03   0.894E-01 -.282E+00 -.894E-01   0.501E-03 -.205E-03 -.501E-03
   0.170E+03 0.196E+03 0.196E+03   -.170E+03 -.197E+03 -.197E+03   -.223E+00 0.809E+00 0.809E+00   -.179E-03 0.387E-03 0.387E-03
   -.223E+03 0.223E+03 0.223E+03   0.226E+03 -.226E+03 -.226E+03   -.339E+01 0.339E+01 0.339E+01   -.375E-03 0.375E-03 0.375E-03
   -.180E+03 -.172E+03 0.189E+03   0.181E+03 0.172E+03 -.189E+03   -.782E-01 -.503E-03 -.198E+00   -.437E-03 0.346E-03 0.137E-03
   -.183E+03 -.196E+03 -.190E+03   0.183E+03 0.196E+03 0.190E+03   0.431E-02 0.457E-02 0.214E+00   0.286E-03 -.534E-03 0.579E-03
   -.180E+03 0.189E+03 -.172E+03   0.181E+03 -.189E+03 0.172E+03   -.782E-01 -.198E+00 -.503E-03   -.437E-03 0.137E-03 0.346E-03
   -.185E+03 0.196E+03 0.185E+03   0.185E+03 -.195E+03 -.185E+03   -.217E+00 -.640E+00 0.217E+00   -.241E-03 -.551E-03 0.241E-03
   0.197E+03 0.194E+03 0.194E+03   -.197E+03 -.195E+03 -.195E+03   -.266E+00 0.104E+00 0.104E+00   -.191E-03 -.593E-03 -.593E-03
   0.215E+03 0.203E+03 -.215E+03   -.218E+03 -.205E+03 0.218E+03   0.317E+01 0.239E+01 -.317E+01   0.320E-03 -.251E-03 -.320E-03
   0.192E+03 -.177E+03 -.177E+03   -.191E+03 0.177E+03 0.177E+03   -.572E+00 -.149E+00 -.149E+00   0.421E-03 -.171E-03 -.171E-03
   0.190E+03 -.196E+03 0.183E+03   -.190E+03 0.196E+03 -.183E+03   -.214E+00 0.457E-02 -.431E-02   -.579E-03 -.534E-03 -.286E-03
   -.194E+03 -.197E+03 0.194E+03   0.195E+03 0.197E+03 -.195E+03   -.104E+00 0.266E+00 0.104E+00   0.593E-03 0.191E-03 -.593E-03
   -.185E+03 0.185E+03 0.196E+03   0.185E+03 -.185E+03 -.195E+03   -.217E+00 0.217E+00 -.640E+00   -.241E-03 0.241E-03 -.551E-03
   0.172E+03 0.180E+03 0.189E+03   -.172E+03 -.181E+03 -.189E+03   0.503E-03 0.782E-01 -.198E+00   -.346E-03 0.437E-03 0.137E-03
   0.215E+03 -.215E+03 0.203E+03   -.218E+03 0.218E+03 -.205E+03   0.317E+01 -.317E+01 0.239E+01   0.320E-03 -.320E-03 -.251E-03
   0.177E+03 -.192E+03 -.177E+03   -.177E+03 0.191E+03 0.177E+03   0.149E+00 0.572E+00 -.149E+00   0.171E-03 -.421E-03 -.171E-03
   0.190E+03 0.183E+03 -.196E+03   -.190E+03 -.183E+03 0.196E+03   -.214E+00 -.431E-02 0.457E-02   -.579E-03 -.286E-03 -.534E-03
   -.189E+03 0.180E+03 -.172E+03   0.189E+03 -.181E+03 0.172E+03   0.198E+00 0.782E-01 -.503E-03   -.137E-03 0.437E-03 0.346E-03
   -.183E+03 -.190E+03 -.196E+03   0.183E+03 0.190E+03 0.196E+03   0.431E-02 0.214E+00 0.457E-02   0.286E-03 0.579E-03 -.534E-03
   -.189E+03 -.172E+03 0.180E+03   0.189E+03 0.172E+03 -.181E+03   0.198E+00 -.503E-03 0.782E-01   -.137E-03 0.346E-03 0.437E-03
   0.177E+03 -.177E+03 -.192E+03   -.177E+03 0.177E+03 0.191E+03   0.149E+00 -.149E+00 0.572E+00   0.171E-03 -.171E-03 -.421E-03
   -.194E+03 0.194E+03 -.197E+03   0.195E+03 -.195E+03 0.197E+03   -.104E+00 0.104E+00 0.266E+00   0.593E-03 -.593E-03 0.191E-03
   0.172E+03 0.189E+03 0.180E+03   -.172E+03 -.189E+03 -.181E+03   0.503E-03 -.198E+00 0.782E-01   -.346E-03 0.137E-03 0.437E-03
   -.203E+03 -.215E+03 -.215E+03   0.205E+03 0.218E+03 0.218E+03   -.239E+01 -.317E+01 -.317E+01   0.251E-03 -.320E-03 -.320E-03
   -.196E+03 0.185E+03 0.185E+03   0.195E+03 -.185E+03 -.185E+03   0.640E+00 0.217E+00 0.217E+00   0.551E-03 0.241E-03 0.241E-03
   0.196E+03 0.183E+03 -.190E+03   -.196E+03 -.183E+03 0.190E+03   -.457E-02 -.431E-02 0.214E+00   0.534E-03 -.286E-03 0.579E-03
   0.196E+03 -.190E+03 0.183E+03   -.196E+03 0.190E+03 -.183E+03   -.457E-02 0.214E+00 -.431E-02   0.534E-03 0.579E-03 -.286E-03
 -----------------------------------------------------------------------------------------------
   -.841E+00 0.841E+00 0.841E+00   0.398E-12 -.568E-13 -.455E-12   0.831E+00 -.831E+00 -.831E+00   0.493E-03 -.493E-03 -.493E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00637     -0.00032     -0.00032         0.008738     -0.001054     -0.001054
      2.38233      7.19784      7.19784         0.004310     -0.004153     -0.004153
      4.80168     -0.00032      4.79500         0.001054     -0.001054     -0.008738
      4.80168      4.79500     -0.00032         0.001054     -0.008738     -0.001054
      7.20625      2.41903      7.19784         0.004153     -0.004310     -0.004153
      7.20625      7.19784      2.41903         0.004153     -0.004153     -0.004310
      1.66546      3.13590      3.13590        -0.296770      0.296770      0.296770
      1.20801      1.18843      6.02726         0.004240     -0.011201     -0.020612
      8.37863      8.38671      6.02546         0.001936     -0.004840     -0.001936
      3.62021      1.18115      8.42377         0.002560     -0.002560     -0.006793
      6.00244      8.40164      8.40164         0.001364     -0.001364     -0.001364
      1.22053      3.58083      8.36297         0.000355     -0.000355      0.001446
      8.37863      6.02546      8.38671         0.001936     -0.001936     -0.004840
      3.61293      3.59336      6.02726         0.011201     -0.004240     -0.020612
      6.01738      6.02546      6.02546         0.004840     -0.001936     -0.001936
      3.62021      8.42377      1.18115         0.002560     -0.006793     -0.002560
      3.61293      6.02726      3.59336         0.011201     -0.020612     -0.004240
      1.20801      6.02726      1.18843         0.004240     -0.020612     -0.011201
      1.22053      8.36297      3.58083         0.000355      0.001446     -0.000355
      8.37683      3.59336      1.18843         0.020612     -0.004240     -0.011201
      8.37683      1.18843      3.59336         0.020612     -0.011201     -0.004240
      5.98032      1.18115      1.18115         0.006793     -0.002560     -0.002560
      6.04112      3.58083      3.58083        -0.001446     -0.000355     -0.000355
      1.01942      1.06227      3.78194         0.025975      0.019379     -0.025975
      6.12763      8.27646      6.13897        -0.000162      0.000162     -0.003040
      3.74298      1.05838      1.05838         0.018197     -0.018197     -0.018197
      8.26512      8.27646      8.27646         0.003040      0.000162      0.000162
      1.01942      3.78194      1.06227         0.025975     -0.025975      0.019379
      6.12763      6.13897      8.27646        -0.000162     -0.003040      0.000162
      3.73909      3.78194      3.78194        -0.019379     -0.025975     -0.025975
      8.24267      6.16141      6.16141         0.004778     -0.004778     -0.004778
      1.05584      5.86486      8.50121        -0.001799     -0.004215     -0.001260
      3.47639      8.28117      3.44939         0.000250     -0.013011      0.003704
      1.05584      8.50121      5.86486        -0.001799     -0.001260     -0.004215
      3.47835      6.13355      1.32301         0.003933     -0.009588     -0.003933
      3.73585      8.52749      8.52749         0.001200      0.000293      0.000293
      1.37391      6.08354      3.42745         0.006935     -0.038034     -0.006935
      3.72083      5.88123      5.88123         0.003995     -0.010628     -0.010628
      1.35197      8.28117      1.32497        -0.003704     -0.013011     -0.000250
      5.87659      1.06551      8.52749        -0.000293     -0.001200      0.000293
      3.47835      1.32301      6.13355         0.003933     -0.003933     -0.009588
      8.53923      3.74553      8.50121         0.004215      0.001799     -0.001260
      1.37391      3.42745      6.08354         0.006935     -0.006935     -0.038034
      8.52286      1.08053      5.88123         0.010628     -0.003995     -0.010628
      1.35197      1.32497      8.28117        -0.003704     -0.000250     -0.013011
      5.90288      3.74553      5.86486         0.001260      0.001799     -0.004215
      3.47639      3.44939      8.28117         0.000250      0.003704     -0.013011
      5.90288      5.86486      3.74553         0.001260     -0.004215      0.001799
      8.52286      5.88123      1.08053         0.010628     -0.010628     -0.003995
      5.87659      8.52749      1.06551        -0.000293      0.000293     -0.001200
      8.53923      8.50121      3.74553         0.004215     -0.001260      0.001799
      8.32055      3.42745      3.42745         0.038034     -0.006935     -0.006935
      8.27053      1.32301      1.32301         0.009588     -0.003933     -0.003933
      6.12292      1.32497      3.44939         0.013011     -0.000250      0.003704
      6.12292      3.44939      1.32497         0.013011      0.003704     -0.000250
 -----------------------------------------------------------------------------------
    total drift:                               -0.010228      0.010228      0.010228


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.64222408 eV

  energy  without entropy=     -299.64222408  energy(sigma->0) =     -299.64222408
 
 d Force =-0.3858084E-03[-0.550E-03,-0.222E-03]  d Energy =-0.1953439E-03-0.190E-03
 d Force =-0.1044066E+00[-0.106E+00,-0.103E+00]  d Ewald  =-0.1044005E+00-0.607E-05


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


    POTLOK:  cpu time    0.3039: real time    0.3053


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)         0.554631
  left and right image   0.435731  0.429913 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00990      0.00260      0.00260        -0.005493     -0.001440     -0.001440
     -0.00378     -0.00266     -0.00266         0.002094      0.001473      0.001473
     -0.00260      0.00260     -0.00990         0.001440     -0.001440      0.005493
     -0.00260     -0.00990      0.00260         0.001440      0.005493     -0.001440
      0.00266      0.00378     -0.00266        -0.001473     -0.002094      0.001473
      0.00266     -0.00266      0.00378        -0.001473      0.001473     -0.002094
     -0.56426      0.56426      0.56426         0.312955     -0.312955     -0.312955
     -0.00493     -0.01066     -0.02192         0.002735      0.005912      0.012156
      0.00277     -0.00009     -0.00277        -0.001538      0.000049      0.001538
      0.01324     -0.01324     -0.00769        -0.007341      0.007341      0.004264
      0.00459     -0.00459     -0.00459        -0.002545      0.002545      0.002545
     -0.00393      0.00393      0.00708         0.002181     -0.002181     -0.003927
      0.00277     -0.00277     -0.00009        -0.001538      0.001538      0.000049
      0.01066      0.00493     -0.02192        -0.005912     -0.002735      0.012156
      0.00009     -0.00277     -0.00277        -0.000049      0.001538      0.001538
      0.01324     -0.00769     -0.01324        -0.007341      0.004264      0.007341
      0.01066     -0.02192      0.00493        -0.005912      0.012156     -0.002735
     -0.00493     -0.02192     -0.01066         0.002735      0.012156      0.005912
     -0.00393      0.00708      0.00393         0.002181     -0.003927     -0.002181
      0.02192      0.00493     -0.01066        -0.012156     -0.002735      0.005912
      0.02192     -0.01066      0.00493        -0.012156      0.005912     -0.002735
      0.00769     -0.01324     -0.01324        -0.004264      0.007341      0.007341
     -0.00708      0.00393      0.00393         0.003927     -0.002181     -0.002181
      0.02074      0.04994     -0.02074        -0.011503     -0.027699      0.011503
      0.00146     -0.00146     -0.00624        -0.000809      0.000809      0.003460
      0.03932     -0.03932     -0.03932        -0.021807      0.021807      0.021807
      0.00624     -0.00146     -0.00146        -0.003460      0.000809      0.000809
      0.02074     -0.02074      0.04994        -0.011503      0.011503     -0.027699
      0.00146     -0.00624     -0.00146        -0.000809      0.003460      0.000809
     -0.04994     -0.02074     -0.02074         0.027699      0.011503      0.011503
      0.00250     -0.00250     -0.00250        -0.001388      0.001388      0.001388
      0.00141     -0.00892      0.00722        -0.000780      0.004949     -0.004004
     -0.00090     -0.00595     -0.00298         0.000499      0.003301      0.001655
      0.00141      0.00722     -0.00892        -0.000780     -0.004004      0.004949
     -0.00032     -0.01393      0.00032         0.000178      0.007724     -0.000178
      0.00591     -0.00636     -0.00636        -0.003278      0.003525      0.003525
      0.00086     -0.08581     -0.00086        -0.000478      0.047592      0.000478
      0.00351     -0.00492     -0.00492        -0.001944      0.002731      0.002731
      0.00298     -0.00595      0.00090        -0.001655      0.003301     -0.000499
      0.00636     -0.00591     -0.00636        -0.003525      0.003278      0.003525
     -0.00032      0.00032     -0.01393         0.000178     -0.000178      0.007724
      0.00892     -0.00141      0.00722        -0.004949      0.000780     -0.004004
      0.00086     -0.00086     -0.08581        -0.000478      0.000478      0.047592
      0.00492     -0.00351     -0.00492        -0.002731      0.001944      0.002731
      0.00298      0.00090     -0.00595        -0.001655     -0.000499      0.003301
     -0.00722     -0.00141     -0.00892         0.004004      0.000780      0.004949
     -0.00090     -0.00298     -0.00595         0.000499      0.001655      0.003301
     -0.00722     -0.00892     -0.00141         0.004004      0.004949      0.000780
      0.00492     -0.00492     -0.00351        -0.002731      0.002731      0.001944
      0.00636     -0.00636     -0.00591        -0.003525      0.003525      0.003278
      0.00892      0.00722     -0.00141        -0.004949     -0.004004      0.000780
      0.08581     -0.00086     -0.00086        -0.047592      0.000478      0.000478
      0.01393      0.00032      0.00032        -0.007724     -0.000178     -0.000178
      0.00595      0.00090     -0.00298        -0.003301     -0.000499      0.001655
      0.00595     -0.00298      0.00090        -0.003301      0.001655     -0.000499
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
      0.00325     -0.00249     -0.00249
      0.00640     -0.00268     -0.00268
      0.00249     -0.00249     -0.00325
      0.00249     -0.00325     -0.00249
      0.00268     -0.00640     -0.00268
      0.00268     -0.00268     -0.00640
      0.01618     -0.01618     -0.01618
      0.00697     -0.00529     -0.00846
      0.00040     -0.00479     -0.00040
     -0.00478      0.00478     -0.00253
     -0.00118      0.00118      0.00118
      0.00254     -0.00254     -0.00248
      0.00040     -0.00040     -0.00479
      0.00529     -0.00697     -0.00846
      0.00479     -0.00040     -0.00040
     -0.00478     -0.00253      0.00478
      0.00529     -0.00846     -0.00697
      0.00697     -0.00846     -0.00529
      0.00254     -0.00248     -0.00254
      0.00846     -0.00697     -0.00529
      0.00846     -0.00529     -0.00697
      0.00253      0.00478      0.00478
      0.00248     -0.00254     -0.00254
      0.01447     -0.00832     -0.01447
     -0.00097      0.00097      0.00042
     -0.00361      0.00361      0.00361
     -0.00042      0.00097      0.00097
      0.01447     -0.01447     -0.00832
     -0.00097      0.00042      0.00097
      0.00832     -0.01447     -0.01447
      0.00339     -0.00339     -0.00339
     -0.00258      0.00073     -0.00526
      0.00075     -0.00971      0.00536
     -0.00258     -0.00526      0.00073
      0.00411     -0.00186     -0.00411
     -0.00208      0.00382      0.00382
      0.00646      0.00956     -0.00646
      0.00205     -0.00790     -0.00790
     -0.00536     -0.00971     -0.00075
     -0.00382      0.00208      0.00382
      0.00411     -0.00411     -0.00186
     -0.00073      0.00258     -0.00526
      0.00646     -0.00646      0.00956
      0.00790     -0.00205     -0.00790
     -0.00536     -0.00075     -0.00971
      0.00526      0.00258      0.00073
      0.00075      0.00536     -0.00971
      0.00526      0.00073      0.00258
      0.00790     -0.00790     -0.00205
     -0.00382      0.00382      0.00208
     -0.00073     -0.00526      0.00258
     -0.00956     -0.00646     -0.00646
      0.00186     -0.00411     -0.00411
      0.00971     -0.00075      0.00536
      0.00971      0.00536     -0.00075
 ----------------------------------------------
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.390E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.2050
 eigenvalue spectrum of G is  7.2050  7.2050


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time  246.7582: real time  248.1004
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.387   0.361   0.000   0.748
    2        0.387   0.364   0.000   0.752
    3        0.386   0.360   0.000   0.746
    4        0.387   0.361   0.000   0.748
    5        0.387   0.365   0.000   0.752
    6        0.386   0.364   0.000   0.751
    7        0.416   0.313   0.000   0.729
    8        0.420   6.527   7.378  14.326
    9        0.420   6.524   7.401  14.344
   10        0.420   6.525   7.393  14.338
   11        0.414   6.515   7.435  14.364
   12        0.407   6.487   7.489  14.383
   13        0.420   6.524   7.386  14.330
   14        0.420   6.527   7.448  14.395
   15        0.419   6.523   7.471  14.413
   16        0.420   6.524   7.408  14.352
   17        0.419   6.527   7.462  14.408
   18        0.421   6.527   7.360  14.307
   19        0.406   6.489   7.407  14.303
   20        0.420   6.527   7.398  14.345
   21        0.420   6.527   7.430  14.377
   22        0.420   6.523   7.464  14.407
   23        0.405   6.493   7.366  14.263
   24        1.334   2.383   0.000   3.717
   25        1.327   2.387   0.000   3.715
   26        1.354   2.308   0.000   3.661
   27        1.327   2.381   0.000   3.708
   28        1.336   2.381   0.000   3.717
   29        1.327   2.386   0.000   3.713
   30        1.332   2.391   0.000   3.723
   31        1.360   2.296   0.000   3.656
   32        1.328   2.390   0.000   3.718
   33        1.326   2.388   0.000   3.714
   34        1.327   2.388   0.000   3.715
   35        1.328   2.386   0.000   3.714
   36        1.328   2.380   0.000   3.709
   37        1.356   2.295   0.000   3.651
   38        1.330   2.388   0.000   3.718
   39        1.326   2.383   0.000   3.709
   40        1.329   2.383   0.000   3.712
   41        1.327   2.386   0.000   3.714
   42        1.328   2.388   0.000   3.716
   43        1.357   2.304   0.000   3.660
   44        1.329   2.386   0.000   3.715
   45        1.327   2.385   0.000   3.712
   46        1.329   2.390   0.000   3.718
   47        1.327   2.388   0.000   3.715
   48        1.329   2.390   0.000   3.719
   49        1.328   2.385   0.000   3.713
   50        1.329   2.385   0.000   3.714
   51        1.328   2.387   0.000   3.715
   52        1.354   2.298   0.000   3.652
   53        1.329   2.384   0.000   3.713
   54        1.326   2.390   0.000   3.716
   55        1.327   2.388   0.000   3.715
--------------------------------------------------
tot         52.059 182.704 118.696 353.459
 


 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   0.001
    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   0.003   0.003
   10       -0.000   0.000   0.004   0.004
   11        0.000   0.000   0.033   0.033
   12        0.000   0.000   0.015   0.015
   13       -0.000   0.000   0.005   0.005
   14       -0.000  -0.000  -0.003  -0.003
   15       -0.000   0.000   0.005   0.005
   16       -0.000   0.000   0.002   0.002
   17       -0.000  -0.000  -0.003  -0.003
   18       -0.000   0.000  -0.003  -0.003
   19        0.000   0.000   0.010   0.011
   20       -0.000  -0.000  -0.003  -0.003
   21       -0.000  -0.000  -0.003  -0.003
   22       -0.000   0.000   0.005   0.005
   23        0.000   0.000   0.013   0.013
   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  -0.001   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.001  -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          0.005  -0.001   0.079   0.082
 
 BZINTS: Fermi energy:  6.984169;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526552

 total amount of memory used by VASP MPI-rank0   154731. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       5462. kBytes
   fftplans  :       9381. kBytes
   grid      :      24648. kBytes
   one-center:        155. kBytes
   wavefun   :      85085. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2724.103
                            User time (sec):     2722.061
                          System time (sec):        2.041
                         Elapsed time (sec):     2739.743
  
                   Maximum memory used (kb):      401132.
                   Average memory used (kb):           0.
  
                          Minor page faults:       590112
                          Major page faults:           53
                 Voluntary context switches:        27658
